************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 21:40:54 2020 Host name : nazare082.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.67424223 Isotope 1 3 : 0.00000000 0.00000000 -1.82575777 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 12.0000 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 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.8257577685 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6742422315 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 8.967581 0.000000 1.000000 0.000000 IC 8.967581 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 56356.22 MHz ( 1.879841 cm-1) @ Nuclear repulsion energy : 10.800000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 F s 71 32 F s 72 33 F s 73 34 F s 74 35 F s 75 36 F pz 78 37 F pz 81 38 F pz 84 39 F pz 87 40 F dxx 88 41 F dyy 91 42 F dzz 93 43 F dxx 94 44 F dyy 97 45 F dzz 99 46 F dxx 100 47 F dyy 103 48 F dzz 105 49 F fxxz 108 50 F fyyz 113 51 F fzzz 115 52 F fxxz 118 53 F fyyz 123 54 F fzzz 125 55 F g500 126 56 F g500 129 57 F g500 131 58 F g500 136 59 F g500 138 60 F g500 140 Symmetry B1 ( 2) 61 Li px 6 62 Li px 9 63 Li px 12 64 Li px 15 65 Li dxz 20 66 Li dxz 26 67 Li dxz 32 68 Li fxxx 36 69 Li fxyy 39 70 Li fxzz 41 71 Li fxxx 46 72 Li fxyy 49 73 Li fxzz 51 74 Li g500 58 75 Li g500 63 76 Li g500 65 77 F px 76 78 F px 79 79 F px 82 80 F px 85 81 F dxz 90 82 F dxz 96 83 F dxz 102 84 F fxxx 106 85 F fxyy 109 86 F fxzz 111 87 F fxxx 116 88 F fxyy 119 89 F fxzz 121 90 F g500 128 91 F g500 133 92 F g500 135 Symmetry B2 ( 3) 93 Li py 7 94 Li py 10 95 Li py 13 96 Li py 16 97 Li dyz 22 98 Li dyz 28 99 Li dyz 34 100 Li fxxy 37 101 Li fyyy 42 102 Li fyzz 44 103 Li fxxy 47 104 Li fyyy 52 105 Li fyzz 54 106 Li g500 60 107 Li g500 67 108 Li g500 69 109 F py 77 110 F py 80 111 F py 83 112 F py 86 113 F dyz 92 114 F dyz 98 115 F dyz 104 116 F fxxy 107 117 F fyyy 112 118 F fyzz 114 119 F fxxy 117 120 F fyyy 122 121 F fyzz 124 122 F g500 130 123 F g500 137 124 F g500 139 Symmetry A2 ( 4) 125 Li dxy 19 126 Li dxy 25 127 Li dxy 31 128 Li fxyz 40 129 Li fxyz 50 130 Li g500 57 131 Li g500 62 132 Li g500 64 133 F dxy 89 134 F dxy 95 135 F dxy 101 136 F fxyz 110 137 F fxyz 120 138 F g500 127 139 F g500 132 140 F g500 134 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (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 -------------------------------------- au Debye C m (/(10**-30) z 0.59090678 1.50193512 5.00991629 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.57 seconds Total CPU time used in HERMIT: 4.88 seconds Total wall time used in HERMIT: 1.24 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383218 -2.540495 -1.578673 -0.700620 -0.180659 -0.105535 Huckel EWMO eigenvalues for symmetry : 2 -0.738449 -0.121551 Huckel EWMO eigenvalues for symmetry : 3 -0.738449 -0.121551 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 21:40:55 2020 Host name : nazare082.cluster Title lines from ".mol" input file: CO/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 EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ 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 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 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 1.25 seconds WALL time used in FORMSUP is 0.66 seconds @ 1 -106.845338288 1.89D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.972190 @ MULPOP Li 0.91; F -0.91; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.942590595 8.23D-01 -9.73D-02 4 1 1 0 Virial theorem: -V/T = 2.009320 @ MULPOP Li 0.53; F -0.53; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.964225487 1.20D-01 -2.16D-02 4 1 1 0 Virial theorem: -V/T = 1.995459 @ MULPOP Li 0.52; F -0.52; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.965488595 2.40D-02 -1.26D-03 4 1 1 0 Virial theorem: -V/T = 1.996666 @ MULPOP Li 0.49; F -0.49; ----------------------------------------------------------------------------- @ 5 -106.965610174 5.43D-03 -1.22D-04 4 1 1 0 Virial theorem: -V/T = 1.996677 @ MULPOP Li 0.49; F -0.49; ----------------------------------------------------------------------------- @ 6 -106.965617609 1.29D-03 -7.44D-06 4 1 1 0 Virial theorem: -V/T = 1.996689 @ MULPOP Li 0.49; F -0.49; ----------------------------------------------------------------------------- @ 7 -106.965618006 2.13D-04 -3.97D-07 4 1 1 0 Virial theorem: -V/T = 1.996692 @ MULPOP Li 0.49; F -0.49; ----------------------------------------------------------------------------- @ 8 -106.965618012 2.77D-05 -6.01D-09 4 1 1 0 Virial theorem: -V/T = 1.996692 @ MULPOP Li 0.49; F -0.49; ----------------------------------------------------------------------------- @ 9 -106.965618012 3.23D-06 -1.02D-10 4 1 1 0 Virial theorem: -V/T = 1.996692 @ MULPOP Li 0.49; F -0.49; ----------------------------------------------------------------------------- @ 10 -106.965618012 7.66D-07 -1.41D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.965618011898 7.66D-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 : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.12129315 -2.40011212 -1.40467913 -0.52644636 -0.00145399 0.04947430 0.05859633 0.13676695 0.17040771 0.18703095 0.22312057 0.35116028 0.43115403 0.45852768 0.46354105 0.50881586 0.62870532 0.73435526 0.80955631 0.90944436 1.00333661 1.13860036 1.21934826 1.25292811 2 B1 -0.50557835 0.03363706 0.11430243 0.19944059 0.30556368 0.46295518 0.49368162 0.58840942 0.67006310 0.93631578 1.07770479 1.25333233 1.36155987 1.36760224 1.47906055 1.55335133 1.94313077 2.51432839 3.06028354 4.37727599 4.76941704 3 B2 -0.50557835 0.03363706 0.11430243 0.19944059 0.30556368 0.46295518 0.49368162 0.58840942 0.67006310 0.93631578 1.07770479 1.25333233 1.36155987 1.36760224 1.47906055 1.55335133 1.94313077 2.51432839 3.06028354 4.37727599 4.76941704 4 A2 0.17040771 0.46354105 0.50881586 1.00333661 1.21934826 1.25292811 1.33733221 1.99255215 2.28366513 4.84057271 5.85365025 12.10311375 12.10740681 15.21751909 15.54257593 31.82711353 E(LUMO) : -0.00145399 au (symmetry 1) - E(HOMO) : -0.50557835 au (symmetry 3) ------------------------------------------ gap : 0.50412437 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.488 0.975 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.965618011898 @ Nuclear repulsion: 10.800000000000 @ Electronic energy: -117.765618011898 @ Final gradient norm: 0.000000766159 Date and time (Linux) : Wed Jan 22 21:40:56 2020 Host name : nazare082.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s -0.0000 -0.9983 -0.0897 0.0331 0.0043 -0.0345 0.0502 2 Li :s -0.0001 -0.0212 0.0808 -0.1797 0.1054 -0.0811 -0.0480 3 Li :s -0.0002 -0.0371 0.0903 -0.1743 9.9328 -12.7278 35.7264 4 Li :s -0.0004 0.0267 -0.0018 0.0738 -17.6686 23.1134 -63.4293 5 Li :s 0.0000 -0.0012 0.0003 -0.0036 2.6012 -2.6965 6.2693 6 Li :pz 0.0000 0.0203 0.0507 -0.1134 -0.0219 -0.0022 0.0333 7 Li :pz -0.0003 0.0042 -0.0221 -0.0476 -0.0705 0.4699 0.1714 8 Li :pz 0.0000 -0.0016 0.0020 0.0222 -0.0039 0.9391 0.9204 9 Li :pz -0.0000 0.0004 -0.0004 -0.0007 -0.4559 -1.3446 -0.6606 10 Li :dxx -0.0000 0.0009 -0.0033 0.0095 -0.0315 -0.0200 -0.0767 11 Li :dyy -0.0000 0.0009 -0.0033 0.0095 -0.0315 -0.0200 -0.0767 12 Li :dzz 0.0000 0.0065 0.0120 -0.0218 0.0107 0.2272 -0.0012 13 Li :dxx 0.0001 0.0063 -0.0143 0.0202 0.1514 -0.0037 0.3529 14 Li :dyy 0.0001 0.0063 -0.0143 0.0202 0.1514 -0.0037 0.3529 15 Li :dzz -0.0001 0.0067 -0.0171 0.0080 0.0044 -0.6094 0.2390 16 Li :dxx 0.0001 -0.0032 -0.0012 -0.0091 1.9148 -2.6175 6.9483 17 Li :dyy 0.0001 -0.0032 -0.0012 -0.0091 1.9148 -2.6175 6.9483 18 Li :dzz 0.0001 -0.0038 0.0017 0.0111 1.9772 -2.3980 6.9236 19 Li :fxxz -0.0000 -0.0006 0.0035 0.0038 -0.0032 -0.0375 -0.0133 20 Li :fyyz -0.0000 -0.0006 0.0035 0.0038 -0.0032 -0.0375 -0.0133 21 Li :fzzz 0.0000 0.0018 0.0100 -0.0106 0.0048 0.0292 0.0223 22 Li :fxxz 0.0000 0.0002 0.0020 -0.0001 -0.0079 -0.0886 -0.0437 23 Li :fyyz 0.0000 0.0002 0.0020 -0.0001 -0.0079 -0.0886 -0.0437 24 Li :fzzz -0.0000 -0.0002 0.0034 0.0048 -0.0117 -0.1030 -0.0563 25 Li :g500 -0.0000 -0.0004 0.0003 -0.0003 -0.0072 -0.0091 -0.0135 26 Li :g500 -0.0000 -0.0007 0.0006 -0.0007 -0.0144 -0.0181 -0.0269 27 Li :g500 -0.0000 -0.0007 0.0014 0.0003 -0.0037 0.0316 -0.0188 28 Li :g500 -0.0000 -0.0004 0.0003 -0.0003 -0.0072 -0.0091 -0.0135 29 Li :g500 -0.0000 -0.0007 0.0014 0.0003 -0.0037 0.0316 -0.0188 30 Li :g500 0.0000 0.0001 0.0025 -0.0015 0.0052 0.0527 0.0016 31 F :s -1.0018 0.0012 -0.0083 -0.0012 0.0008 0.0027 0.0025 32 F :s -0.0073 -0.0621 0.9384 0.0534 -0.0202 0.0493 0.0328 33 F :s -0.0002 0.0016 0.0042 0.0145 -0.0120 -0.0357 -0.0332 34 F :s 0.0025 0.0002 -0.0079 -0.0057 -0.0226 -0.0326 -0.0404 35 F :s 0.0041 -0.0183 -0.0499 0.0864 0.0659 -0.2680 0.0266 36 F :pz 0.0013 0.0364 -0.0416 0.9502 0.0043 0.0235 -0.0073 37 F :pz -0.0007 -0.0033 0.0037 0.0035 -0.0109 -0.0754 -0.0431 38 F :pz -0.0005 0.0120 -0.0084 -0.0638 0.0481 0.3224 0.1838 39 F :pz -0.0005 0.0005 0.0133 0.0243 -0.0161 0.0943 0.0156 46 F :dxx -0.0003 0.0009 0.0044 0.0093 -0.0122 -0.0314 -0.0324 47 F :dyy -0.0003 0.0009 0.0044 0.0093 -0.0122 -0.0314 -0.0324 48 F :dzz -0.0003 -0.0032 0.0117 -0.0007 -0.0123 -0.0429 -0.0330 52 F :fxxz 0.0000 -0.0014 0.0009 0.0057 -0.0049 -0.0311 -0.0176 53 F :fyyz 0.0000 -0.0014 0.0009 0.0057 -0.0049 -0.0311 -0.0176 54 F :fzzz 0.0000 -0.0005 -0.0006 0.0084 -0.0047 -0.0306 -0.0179 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0591 -0.0000 0.0538 0.0036 0.0933 0.0760 0.2332 2 Li :s 0.0967 -0.0000 0.2634 -0.0821 0.0473 -0.0667 0.5140 3 Li :s 26.8675 -0.0000 61.2464 -0.7334 47.4739 40.4853 -39.1077 4 Li :s -49.7981 0.0000-103.5961 4.1818 -88.1581 -76.1787 54.5501 5 Li :s 3.6710 -0.0000 6.6640 -0.0721 4.4129 3.5400 -2.6426 6 Li :pz 0.0050 -0.0000 -0.0508 -0.0098 0.0882 0.0147 -0.0502 7 Li :pz -2.2738 0.0000 0.8778 2.5553 -4.4706 -4.1852 -10.8140 8 Li :pz -1.8205 0.0000 0.9429 -2.2299 -1.8377 0.8092 -1.5262 9 Li :pz 0.9162 0.0000 -0.3712 0.8120 0.5450 -0.2414 0.4236 10 Li :dxx -0.1464 0.4100 0.0005 0.2780 -0.0769 0.3760 -0.1223 11 Li :dyy -0.1464 -0.4100 0.0005 0.2780 -0.0769 0.3760 -0.1223 12 Li :dzz -0.1675 0.0000 0.0238 -0.3895 -0.2940 -0.7907 -1.9027 13 Li :dxx 1.0066 -1.8409 -0.0834 -1.4337 1.1396 -1.3871 1.6229 14 Li :dyy 1.0066 1.8409 -0.0834 -1.4337 1.1396 -1.3871 1.6229 15 Li :dzz -0.4153 0.0000 0.7289 2.0037 -1.3507 2.2831 3.1345 16 Li :dxx 5.4019 0.9108 12.1992 -0.1598 10.7175 9.9645 -6.6785 17 Li :dyy 5.4019 -0.9108 12.1992 -0.1598 10.7175 9.9645 -6.6785 18 Li :dzz 6.3154 -0.0000 11.6995 -1.5129 11.4729 9.1201 -6.8550 19 Li :fxxz 0.1108 0.0139 -0.0556 -0.0035 0.2257 0.0217 0.2861 20 Li :fyyz 0.1108 -0.0139 -0.0556 -0.0035 0.2257 0.0217 0.2861 21 Li :fzzz -0.0517 -0.0000 0.0499 -0.0476 -0.1235 -0.0322 -0.2889 22 Li :fxxz 0.3055 -0.0410 -0.1955 -0.1277 0.6574 0.5042 1.5227 23 Li :fyyz 0.3055 0.0410 -0.1955 -0.1277 0.6574 0.5042 1.5227 24 Li :fzzz 0.2657 -0.0000 -0.1704 0.1296 0.5801 -0.1345 0.6804 25 Li :g500 -0.0472 0.1400 0.0208 0.0895 -0.0311 0.1474 -0.0431 26 Li :g500 -0.0945 -0.0000 0.0416 0.1791 -0.0621 0.2947 -0.0863 27 Li :g500 -0.0154 0.1403 -0.0047 -0.0276 0.0542 -0.0774 -0.3914 28 Li :g500 -0.0472 -0.1400 0.0208 0.0895 -0.0311 0.1474 -0.0431 29 Li :g500 -0.0154 -0.1403 -0.0047 -0.0276 0.0542 -0.0774 -0.3914 30 Li :g500 0.0027 -0.0000 -0.0041 -0.1159 0.0226 -0.2717 -0.5062 31 F :s 0.0024 -0.0000 0.0014 -0.0186 0.0033 0.0261 0.0237 32 F :s 0.0776 -0.0000 -0.0083 0.0443 -0.1125 0.1605 0.0567 33 F :s -0.0202 0.0000 -0.0209 0.2649 -0.0502 -0.3311 -0.2980 34 F :s -0.1735 0.0000 0.0391 0.5998 -0.3890 -0.7732 -1.1111 35 F :s 2.4650 -0.0000 -1.1232 -3.7887 5.1420 6.8858 13.5074 36 F :pz -0.0403 0.0000 0.0619 0.1000 0.0348 -0.0341 0.1322 37 F :pz 0.1406 -0.0000 -0.0929 0.1630 0.2795 -0.0325 0.4276 38 F :pz -0.5754 0.0000 0.3870 -0.7241 -1.1574 0.1351 -1.8073 39 F :pz -0.6190 0.0000 0.3078 0.8562 -1.3123 -1.2011 -2.7638 42 F :dzz -0.0013 0.0000 -0.0005 0.0078 -0.0033 -0.0090 -0.0102 43 F :dxx -0.0030 0.0002 -0.0009 0.0201 -0.0057 -0.0239 -0.0222 44 F :dyy -0.0030 -0.0002 -0.0009 0.0201 -0.0057 -0.0239 -0.0222 45 F :dzz 0.0015 -0.0000 -0.0029 0.0184 0.0009 -0.0259 -0.0213 46 F :dxx -0.0581 0.0010 -0.0043 0.2974 -0.1197 -0.3634 -0.4023 47 F :dyy -0.0581 -0.0010 -0.0043 0.2974 -0.1197 -0.3634 -0.4023 48 F :dzz 0.0013 0.0000 -0.0273 0.2816 -0.0149 -0.3778 -0.3321 52 F :fxxz 0.0527 0.0002 -0.0365 0.0728 0.1052 -0.0094 0.1723 53 F :fyyz 0.0527 -0.0002 -0.0365 0.0728 0.1052 -0.0094 0.1723 54 F :fzzz 0.0505 -0.0000 -0.0352 0.0732 0.1029 -0.0123 0.1685 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.0470 -0.0066 0.0509 0.0040 -0.0920 -0.0067 0.0000 2 Li :px -0.0447 -0.1656 -0.3793 -0.2886 -1.5991 -0.0363 0.0000 3 Li :px -0.0269 0.6212 2.1745 1.1442 2.5499 0.1394 -0.0000 4 Li :px 0.0036 -1.3281 -1.2441 -0.4508 -0.8559 -0.0453 -0.0000 5 Li :dxz -0.0258 0.0984 -0.2154 0.8941 -0.4185 1.0276 0.0000 6 Li :dxz 0.0025 -0.4144 0.9469 -3.9854 2.0788 -4.7510 0.0000 7 Li :dxz -0.0258 0.2099 -0.6032 1.7778 -0.5714 1.1399 -0.0000 8 Li :fxxx 0.0007 0.0098 0.0308 0.0060 0.0769 0.0732 -0.0828 9 Li :fxyy 0.0007 0.0098 0.0308 0.0060 0.0769 0.0732 0.2484 10 Li :fxzz -0.0088 0.0144 0.0331 0.0706 0.0757 -0.2046 0.0000 11 Li :fxxx 0.0002 -0.0264 -0.0730 -0.0249 -0.2102 -0.1907 0.2635 12 Li :fxyy 0.0002 -0.0264 -0.0730 -0.0249 -0.2102 -0.1907 -0.7906 13 Li :fxzz -0.0019 -0.0290 -0.0667 -0.1764 -0.1775 0.8133 -0.0000 14 Li :g500 -0.0000 0.0319 -0.0733 0.3001 -0.1526 0.3815 -0.0067 15 Li :g500 -0.0000 0.0319 -0.0733 0.3001 -0.1526 0.3815 0.0202 16 Li :g500 -0.0023 0.0330 -0.0716 0.3038 -0.1497 0.3874 -0.0000 17 F :px -0.9119 0.0556 -0.1027 -0.1618 0.1574 0.0402 0.0000 18 F :px 0.0067 0.0076 0.0053 0.0410 0.0181 -0.1405 -0.0000 19 F :px 0.0070 -0.0337 -0.0236 -0.1617 -0.0855 0.5861 0.0000 20 F :px -0.0406 0.0168 -0.0243 0.0299 0.0735 -0.6359 -0.0000 23 F :dxz 0.0126 0.0034 0.0037 0.0280 0.0180 -0.0455 0.0000 27 F :fxxx -0.0013 0.0033 0.0023 0.0150 0.0090 -0.0583 0.0007 28 F :fxyy -0.0013 0.0033 0.0023 0.0150 0.0090 -0.0583 -0.0020 29 F :fxzz -0.0040 0.0038 0.0019 0.0155 0.0087 -0.0476 -0.0000 Orbital 8 9 10 11 1 Li :px 0.0048 0.3359 0.0136 -0.0912 2 Li :px -1.0863 0.2282 -2.3890 1.3695 3 Li :px 0.7790 2.2121 0.1549 -0.1030 4 Li :px -0.2038 -0.5990 -0.0319 0.0180 5 Li :dxz 1.8881 -0.4593 -1.4384 -2.4431 6 Li :dxz -8.7564 2.0862 3.1973 10.6297 7 Li :dxz 1.2939 -0.2391 -0.8435 -1.0158 8 Li :fxxx -0.0258 0.1738 0.0715 -0.1164 9 Li :fxyy -0.0258 0.1738 0.0715 -0.1164 10 Li :fxzz 0.2716 0.1776 -0.2104 0.5066 11 Li :fxxx 0.0840 -0.5176 0.1825 -0.0377 12 Li :fxyy 0.0840 -0.5176 0.1825 -0.0377 13 Li :fxzz -0.9741 -0.2907 -0.6660 0.1717 14 Li :g500 0.6219 -0.1612 -0.4549 -0.9019 15 Li :g500 0.6219 -0.1612 -0.4549 -0.9019 16 Li :g500 0.6175 -0.1426 -0.5554 -0.8595 17 F :px 0.3053 -0.1049 -0.2015 0.3468 18 F :px 0.3501 -0.0317 0.6361 -0.5327 19 F :px -1.4857 0.1361 -2.8611 2.4129 20 F :px 1.7168 -0.5397 4.4117 -2.9577 22 F :dxz 0.0053 -0.0027 -0.0037 0.0203 23 F :dxz 0.0447 0.0202 -0.1468 0.2077 24 F :fxxx 0.0045 -0.0006 0.0114 -0.0103 25 F :fxyy 0.0045 -0.0006 0.0114 -0.0103 26 F :fxzz 0.0050 -0.0006 0.0118 -0.0073 27 F :fxxx 0.1476 -0.0150 0.2894 -0.2395 28 F :fxyy 0.1476 -0.0150 0.2894 -0.2395 29 F :fxzz 0.1467 -0.0118 0.2878 -0.2581 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.0470 -0.0066 0.0509 0.0040 -0.0920 -0.0067 0.0000 2 Li :py -0.0447 -0.1656 -0.3793 -0.2886 -1.5991 -0.0363 0.0000 3 Li :py -0.0269 0.6212 2.1745 1.1442 2.5499 0.1394 -0.0000 4 Li :py 0.0036 -1.3281 -1.2441 -0.4508 -0.8559 -0.0453 -0.0000 5 Li :dyz -0.0258 0.0984 -0.2154 0.8941 -0.4185 1.0276 0.0000 6 Li :dyz 0.0025 -0.4144 0.9469 -3.9854 2.0788 -4.7510 0.0000 7 Li :dyz -0.0258 0.2099 -0.6032 1.7778 -0.5714 1.1399 -0.0000 8 Li :fxxy 0.0007 0.0098 0.0308 0.0060 0.0769 0.0732 0.2484 9 Li :fyyy 0.0007 0.0098 0.0308 0.0060 0.0769 0.0732 -0.0828 10 Li :fyzz -0.0088 0.0144 0.0331 0.0706 0.0757 -0.2046 0.0000 11 Li :fxxy 0.0002 -0.0264 -0.0730 -0.0249 -0.2102 -0.1907 -0.7906 12 Li :fyyy 0.0002 -0.0264 -0.0730 -0.0249 -0.2102 -0.1907 0.2635 13 Li :fyzz -0.0019 -0.0290 -0.0667 -0.1764 -0.1775 0.8133 -0.0000 14 Li :g500 -0.0000 0.0319 -0.0733 0.3001 -0.1526 0.3815 0.0202 15 Li :g500 -0.0000 0.0319 -0.0733 0.3001 -0.1526 0.3815 -0.0067 16 Li :g500 -0.0023 0.0330 -0.0716 0.3038 -0.1497 0.3874 0.0000 17 F :py -0.9119 0.0556 -0.1027 -0.1618 0.1574 0.0402 0.0000 18 F :py 0.0067 0.0076 0.0053 0.0410 0.0181 -0.1405 -0.0000 19 F :py 0.0070 -0.0337 -0.0236 -0.1617 -0.0855 0.5861 -0.0000 20 F :py -0.0406 0.0168 -0.0243 0.0299 0.0735 -0.6359 -0.0000 23 F :dyz 0.0126 0.0034 0.0037 0.0280 0.0180 -0.0455 0.0000 27 F :fxxy -0.0013 0.0033 0.0023 0.0150 0.0090 -0.0583 -0.0020 28 F :fyyy -0.0013 0.0033 0.0023 0.0150 0.0090 -0.0583 0.0007 29 F :fyzz -0.0040 0.0038 0.0019 0.0155 0.0087 -0.0476 -0.0000 Orbital 8 9 10 11 1 Li :py 0.0048 0.3359 0.0136 -0.0912 2 Li :py -1.0863 0.2282 -2.3890 1.3695 3 Li :py 0.7790 2.2121 0.1549 -0.1030 4 Li :py -0.2038 -0.5990 -0.0319 0.0180 5 Li :dyz 1.8881 -0.4593 -1.4384 -2.4431 6 Li :dyz -8.7564 2.0862 3.1973 10.6297 7 Li :dyz 1.2939 -0.2391 -0.8435 -1.0158 8 Li :fxxy -0.0258 0.1738 0.0715 -0.1164 9 Li :fyyy -0.0258 0.1738 0.0715 -0.1164 10 Li :fyzz 0.2716 0.1776 -0.2104 0.5066 11 Li :fxxy 0.0840 -0.5176 0.1825 -0.0377 12 Li :fyyy 0.0840 -0.5176 0.1825 -0.0377 13 Li :fyzz -0.9741 -0.2907 -0.6660 0.1717 14 Li :g500 0.6219 -0.1612 -0.4549 -0.9019 15 Li :g500 0.6219 -0.1612 -0.4549 -0.9019 16 Li :g500 0.6175 -0.1426 -0.5554 -0.8595 17 F :py 0.3053 -0.1049 -0.2015 0.3468 18 F :py 0.3501 -0.0317 0.6361 -0.5327 19 F :py -1.4857 0.1361 -2.8611 2.4129 20 F :py 1.7168 -0.5397 4.4117 -2.9577 22 F :dyz 0.0053 -0.0027 -0.0037 0.0203 23 F :dyz 0.0447 0.0202 -0.1468 0.2077 24 F :fxxy 0.0045 -0.0006 0.0114 -0.0103 25 F :fyyy 0.0045 -0.0006 0.0114 -0.0103 26 F :fyzz 0.0050 -0.0006 0.0118 -0.0073 27 F :fxxy 0.1476 -0.0150 0.2894 -0.2395 28 F :fyyy 0.1476 -0.0150 0.2894 -0.2395 29 F :fyzz 0.1467 -0.0118 0.2878 -0.2581 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.8200 1.6982 -0.8177 -3.0846 -0.1008 -0.0000 0.1775 2 Li :dxy -3.6819 -7.8378 3.8245 11.5180 0.4811 0.0000 -0.6118 3 Li :dxy 1.8216 1.6528 -0.7442 -1.4387 -0.0585 -0.0000 0.0656 4 Li :fxyz 0.0278 -0.1677 -0.3782 0.1134 0.0534 -0.0000 1.5742 5 Li :fxyz -0.0819 0.5969 1.1393 -0.0562 0.0279 0.0000 -1.0318 6 Li :g500 0.2800 0.5931 -0.2816 -1.0733 -0.1591 -0.2887 0.0598 7 Li :g500 0.2800 0.5931 -0.2816 -1.0733 -0.1591 0.2887 0.0598 8 Li :g500 0.2806 0.5793 -0.3178 -1.1032 0.6429 -0.0000 0.0434 9 F :dxy 0.0004 -0.0006 0.0010 -0.0022 0.0112 0.0000 0.0075 11 F :dxy 0.0019 -0.0015 0.0364 -0.0058 -0.1253 -0.0000 0.0474 13 F :fxyz 0.0004 -0.0058 -0.0137 0.0041 0.0384 -0.0000 0.0242 Orbital 8 9 10 1 Li :dxy 0.8265 -0.3110 0.1883 2 Li :dxy -9.8867 0.1570 0.2163 3 Li :dxy 0.9529 0.0005 -0.0120 4 Li :fxyz 0.0568 -0.7998 0.3482 5 Li :fxyz -0.0098 0.1649 -0.2155 6 Li :g500 1.0893 0.0356 -0.0435 7 Li :g500 1.0893 0.0356 -0.0435 8 Li :g500 1.1242 -0.4519 0.0244 9 F :dxy -0.0001 -0.0022 -0.0382 10 F :dxy -0.0102 0.1514 -0.0282 11 F :dxy -0.0928 1.4729 -0.0340 12 F :fxyz 0.0008 0.0007 -0.0918 13 F :fxyz 0.0040 0.0075 1.0533 14 F :g500 0.0018 -0.0312 -0.0255 15 F :g500 0.0018 -0.0312 -0.0255 16 F :g500 0.0021 -0.0302 -0.0276 Total CPU time used in SIRIUS : 2.60 seconds Total wall time used in SIRIUS : 1.00 seconds Date and time (Linux) : Wed Jan 22 21:40:56 2020 Host name : nazare082.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1213 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4001 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster MP2 energy : -107.2678875050955298 Iter. 1: Coupled cluster CC2 energy : -107.2677654299750003 Iter. 2: Coupled cluster CC2 energy : -107.2705629465948505 Iter. 3: Coupled cluster CC2 energy : -107.2714491359184734 Iter. 4: Coupled cluster CC2 energy : -107.2713205129761320 Iter. 5: Coupled cluster CC2 energy : -107.2713095480738303 Iter. 6: Coupled cluster CC2 energy : -107.2713282152254664 Iter. 7: Coupled cluster CC2 energy : -107.2713303537014582 Iter. 8: Coupled cluster CC2 energy : -107.2713292553462168 Iter. 9: Coupled cluster CC2 energy : -107.2713292143596817 Iter. 10: Coupled cluster CC2 energy : -107.2713291403745188 Iter. 11: Coupled cluster CC2 energy : -107.2713291168187766 Iter. 12: Coupled cluster CC2 energy : -107.2713291299374987 Iter. 13: Coupled cluster CC2 energy : -107.2713291316066915 CC2 energy converged to within 0.10D-07 is -107.271329131607 Final 2-norm of the CC vector function: 3.48768073D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9656180119 Total MP2 energy: -107.2678875051 Total CC2 energy: -107.2713291316 +--------------------------------------------+ ! 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: 37954 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.144 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2433115027 6.6208427830 2 0.3138811697 8.5411411058 3 0.3202112795 8.7133921550 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.028017628893636 @@ 1 2 -106.957447961876468 @@ 1 3 -106.951117852099728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4326 % Double Excitation Contribution : 7.5674 % ||T1||/||T2|| : 3.4949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.799436 | | 1 1 | 3 2 | 59 | | -0.435710 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.058418 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.061490 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.058418 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.061490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9183 Printed all single excitations greater than 0.192284 Printed all double excitations greater than 0.055018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8354 % Double Excitation Contribution : 7.1646 % ||T1||/||T2|| : 3.5996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | -0.573859 | | 2 2 | 2 1 | 114 | | 0.325433 | | 3 3 | 1 1 | 144 | | 0.573859 | | 3 3 | 2 1 | 145 | | -0.325433 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.054516 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.054516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.192702 Printed all double excitations greater than 0.053534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0190 % Double Excitation Contribution : 7.9810 % ||T1||/||T2|| : 3.3955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.300848 | | 2 2 | 1 1 | 113 | | 0.563286 | | 2 2 | 2 1 | 114 | | -0.266812 | | 3 3 | 1 1 | 144 | | 0.563286 | | 3 3 | 2 1 | 145 | | -0.266812 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.019972 | | 1 1 1 1 | 10 2 2 2 | 66 58 | 2203 | 0.017430 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.014981 | | 1 1 1 1 | 16 2 2 2 | 72 58 | 2614 | 0.014492 | | 1 1 1 1 | 18 2 2 2 | 74 58 | 2759 | 0.016665 | | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.011802 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.012518 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.014288 | | 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | -0.015016 | | 2 1 2 1 | 2 2 1 2 | 114 58 | 6499 | 0.015070 | | 2 1 2 1 | 3 2 1 2 | 115 58 | 6613 | 0.022298 | | 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | -0.017434 | | 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.024100 | | 2 1 2 1 | 10 2 1 2 | 122 58 | 7439 | -0.013404 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.012130 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | 0.025238 | | 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.014150 | | 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | 0.025959 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.022188 | | 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | 0.011668 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.022676 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.025122 | | 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | -0.014009 | | 2 1 2 1 | 1 29 1 2 | 113 85 | 6413 | -0.013922 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | -0.011802 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.012518 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.014288 | | 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | -0.015016 | | 3 1 3 1 | 2 2 1 2 | 145 58 | 10498 | 0.015070 | | 3 1 3 1 | 3 2 1 2 | 146 58 | 10643 | 0.022298 | | 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | -0.017434 | | 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.024100 | | 3 1 3 1 | 10 2 1 2 | 153 58 | 11686 | -0.013404 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.012130 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.025238 | | 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.014150 | | 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | 0.025959 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.022188 | | 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | 0.011668 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.022676 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.025122 | | 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | -0.014009 | | 3 1 3 1 | 1 29 1 2 | 144 85 | 10381 | -0.013922 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.026913 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.051998 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.051524 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | -0.041586 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.047616 | | 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | 0.013778 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.020349 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.027219 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.013865 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.016359 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.013619 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.018645 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.023696 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.022941 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.019569 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.011776 | | 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.046374 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.044554 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.044272 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | -0.035664 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.041521 | | 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | 0.011711 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.017601 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.023699 | | 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.012114 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.014978 | | 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | 0.012016 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.044554 | | 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.031322 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.019854 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.019140 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.016837 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.044272 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.019854 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.035664 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.019140 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.041521 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.016837 | | 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | 0.011711 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.017601 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.023699 | | 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.012114 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.014978 | | 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | 0.012016 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.026913 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.051998 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.051524 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.041586 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.047616 | | 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.013778 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.020349 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.027219 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.013865 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.016359 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.013619 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.018645 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.023696 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.022941 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.019569 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.011776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.191853 Printed all double excitations greater than 0.011300 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.144 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2425661402 6.6005604363 2 0.3082561178 8.3880756558 3 0.3122144583 8.4957875797 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.028762991442235 @@ 1 2 -106.963073013833068 @@ 1 3 -106.959114673344544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9481 % Double Excitation Contribution (+/-): 1.1116 % / 1.9403 % ||T1||/||T2|| : 5.6362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.813630 | | 1 1 | 3 2 | 59 | | -0.446154 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.009369 | | 1 1 1 1 | 24 1 2 1 | 80 1 | (+) 3161 | 0.008560 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.008578 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.008997 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.010377 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.010595 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.012864 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | -0.008156 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.010855 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.022017 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.011491 | | 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.020897 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.019571 | | 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | -0.009503 | | 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | 0.007181 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.020253 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.021033 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.013926 | | 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.007348 | | 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.012417 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.010821 | | 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | -0.010374 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.010141 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.011049 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.010778 | | 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | 0.008175 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.014314 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.016504 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.022530 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.025975 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.026990 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.029685 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.024055 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.027047 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.028398 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.031264 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.009605 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.010178 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.010528 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.011015 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.017019 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.018076 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.008890 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.009278 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.011492 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.013101 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | 0.007931 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | 0.007570 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.007591 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.008572 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.007305 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.008356 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.011355 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.013805 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.013251 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.014760 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.013063 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.015197 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.014572 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.016119 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.009167 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.009698 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007087 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.014314 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.016504 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.022530 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.025975 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.026990 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.029685 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.024055 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.027047 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.028398 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.031264 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.009605 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.010178 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.010528 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.011015 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.017019 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.018076 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.008890 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.009278 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.011492 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.013101 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | 0.007931 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | 0.007570 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.007591 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.008572 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.007305 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.008356 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.011355 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.013805 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.013251 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.014760 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.013063 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.015197 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.014572 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.016119 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.009167 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.009698 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.196924 Printed all double excitations greater than 0.006988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6019 % Double Excitation Contribution (+/-): 0.9513 % / 1.4468 % ||T1||/||T2|| : 6.3797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.559232 | | 2 2 | 2 1 | 114 | | -0.351589 | | 3 3 | 1 1 | 144 | | 0.559232 | | 3 3 | 2 1 | 145 | | -0.351589 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.006989 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (+) 6352 | -0.006941 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | 0.007363 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.006506 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.006263 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.012576 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.013145 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.006689 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.006331 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.006322 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.006683 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | 0.011995 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | -0.012643 | | 2 1 2 1 | 2 10 1 2 | 114 66 | (+) 6507 | -0.006342 | | 2 1 2 1 | 2 10 1 2 | 114 66 | (-) 6507 | 0.006661 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.010056 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.010790 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.010551 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.011096 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006420 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.006701 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.011611 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.012243 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.006394 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.006764 | | 2 1 2 1 | 1 22 1 2 | 113 78 | (+) 6406 | -0.006528 | | 2 1 2 1 | 1 22 1 2 | 113 78 | (-) 6406 | 0.006904 | | 2 1 2 1 | 1 29 1 2 | 113 85 | (+) 6413 | -0.006408 | | 2 1 2 1 | 1 29 1 2 | 113 85 | (-) 6413 | 0.006824 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.006989 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (+) 10320 | -0.006941 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | 0.007363 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.006506 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.006263 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.012576 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.013145 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.006689 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.006331 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.006322 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.006683 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | 0.011995 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | -0.012643 | | 3 1 3 1 | 2 10 1 2 | 145 66 | (+) 10506 | -0.006342 | | 3 1 3 1 | 2 10 1 2 | 145 66 | (-) 10506 | 0.006661 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.010056 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.010790 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.010551 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.011096 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006420 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.006701 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.011611 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.012243 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006394 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.006764 | | 3 1 3 1 | 1 22 1 2 | 144 78 | (+) 10374 | -0.006528 | | 3 1 3 1 | 1 22 1 2 | 144 78 | (-) 10374 | 0.006904 | | 3 1 3 1 | 1 29 1 2 | 144 85 | (+) 10381 | -0.006408 | | 3 1 3 1 | 1 29 1 2 | 144 85 | (-) 10381 | 0.006824 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.012391 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.021302 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.017855 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.023680 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.006935 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.010088 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013825 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.007091 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.008426 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.006843 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.009267 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009114 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.013531 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008472 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.020581 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.021102 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.010745 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.020683 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.018504 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.016703 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.015411 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.018987 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.020638 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.007872 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.008699 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.010715 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.012030 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | 0.006936 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.007672 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.021102 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.010745 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.017897 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.012678 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.008026 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.011897 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.007837 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.010514 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.011684 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007334 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.020683 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.018504 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.012678 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.008026 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.007564 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.016703 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.015411 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.011897 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.007837 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018987 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.020638 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.010514 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011684 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.007872 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.008699 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.010715 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.012030 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007334 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | 0.006936 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.007672 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.012391 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.021302 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.017855 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.023680 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | 0.006935 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.010088 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.013825 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.007091 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008426 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.006843 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.009267 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.009114 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.013531 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.197587 Printed all double excitations greater than 0.006194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4493 % Double Excitation Contribution (+/-): 0.7517 % / 1.7990 % ||T1||/||T2|| : 6.1811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.578052 | | 2 2 | 2 1 | 114 | | -0.340371 | | 3 3 | 1 1 | 144 | | -0.578052 | | 3 3 | 2 1 | 145 | | 0.340371 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.006391 | | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.007282 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (+) 6352 | -0.007205 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | 0.007640 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.006461 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.006831 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.012852 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.014052 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.006655 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.006505 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.006935 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | 0.012353 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | -0.013240 | | 2 1 2 1 | 2 10 1 2 | 114 66 | (-) 6507 | 0.006595 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.010475 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.011253 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.010927 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.011550 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.006581 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.012036 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.012726 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.006584 | | 2 1 2 1 | 1 22 1 2 | 113 78 | (+) 6406 | -0.006782 | | 2 1 2 1 | 1 22 1 2 | 113 78 | (-) 6406 | 0.007157 | | 2 1 2 1 | 1 29 1 2 | 113 85 | (+) 6413 | -0.006660 | | 2 1 2 1 | 1 29 1 2 | 113 85 | (-) 6413 | 0.007067 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.006391 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.007282 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (+) 10320 | 0.007205 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.007640 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.006461 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.006831 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.012852 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.014052 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.006655 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.006505 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.006935 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | -0.012353 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | 0.013240 | | 3 1 3 1 | 2 10 1 2 | 145 66 | (-) 10506 | -0.006595 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.010475 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.011253 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.010927 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.011550 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006581 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.012036 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.012726 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.006584 | | 3 1 3 1 | 1 22 1 2 | 144 78 | (+) 10374 | 0.006782 | | 3 1 3 1 | 1 22 1 2 | 144 78 | (-) 10374 | -0.007157 | | 3 1 3 1 | 1 29 1 2 | 144 85 | (+) 10381 | 0.006660 | | 3 1 3 1 | 1 29 1 2 | 144 85 | (-) 10381 | -0.007067 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013346 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.022566 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.018802 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.024706 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.007217 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.010489 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.014350 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.007350 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.008723 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.007087 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.009403 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009157 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.013352 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008280 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.023353 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.010792 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.023612 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.018316 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.023163 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.015108 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.018749 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.020203 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.021255 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.008331 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.008888 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.011639 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.012030 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | 0.007635 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.007562 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.010792 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.023612 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.019343 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.007620 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.013343 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.007452 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.012708 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.010889 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.011038 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006740 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.006448 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.018316 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.023163 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.007620 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.013343 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.007655 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.015108 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.018749 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.007452 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.012708 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.020203 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.021255 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.010889 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.011038 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.008331 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.008888 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.011639 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.012030 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.006740 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.006448 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | -0.007635 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.007562 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.013346 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.022566 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.018802 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.024706 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.007217 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.010489 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.014350 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.007350 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008723 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.007087 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.009403 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.009157 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.013352 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.008280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.197433 Printed all double excitations greater than 0.006388 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2475185768 6.7353230914 2 0.3109469114 8.4612958742 3 0.3265580207 8.8860957682 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.023810554843635 @@ 2 2 -106.960382220237577 @@ 2 3 -106.944771110904327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5211 % Double Excitation Contribution : 7.4789 % ||T1||/||T2|| : 3.5172 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 | 63 | | 0.799340 | | 1 2 | 3 1 | 65 | | -0.432280 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.060088 | | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.065971 | | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | -0.061112 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.066322 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.056841 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.058041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9211 Printed all single excitations greater than 0.192376 Printed all double excitations greater than 0.054695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4321 % Double Excitation Contribution : 7.5679 % ||T1||/||T2|| : 3.4948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.814186 | | 2 1 | 2 2 | 33 | | -0.454309 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.063412 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.064704 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.062150 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.064115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.192283 Printed all double excitations greater than 0.055020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6152 % Double Excitation Contribution : 7.3848 % ||T1||/||T2|| : 3.5414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 64 | | 0.836021 | | 1 2 | 4 1 | 66 | | 0.321289 | | 1 2 | 7 1 | 69 | | 0.224798 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 26 27 1 2 | 88 83 | 11076 | 0.055934 | | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.074382 | | 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | -0.054822 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.072166 | | 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | 0.063116 | | 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.062886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.192474 Printed all double excitations greater than 0.054350 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2467912915 6.7155326523 2 0.3099087146 8.4330451036 3 0.3246957761 8.8354215154 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.024537840120971 @@ 2 2 -106.961420416983771 @@ 2 3 -106.946633355486270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3254 % Double Excitation Contribution (+/-): 0.8405 % / 1.8341 % ||T1||/||T2|| : 6.0323 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 | 63 | | 0.812582 | | 1 2 | 2 1 | 64 | | -0.206693 | | 1 2 | 3 1 | 65 | | -0.441533 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.033453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.197307 Printed all double excitations greater than 0.032709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0371 % Double Excitation Contribution (+/-): 1.0465 % / 1.9164 % ||T1||/||T2|| : 5.7228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.825123 | | 2 1 | 2 2 | 33 | | -0.473035 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (+) 5401 | 0.006977 | | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.008887 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.007177 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009123 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | -0.007145 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.010765 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.009448 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.010581 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | -0.008662 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.013078 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.016064 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.016044 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.025575 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.027149 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.031598 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.022412 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.025937 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.030189 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.032655 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.008365 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.008773 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.011828 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.012097 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.017534 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.018276 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.009085 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.009284 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.011824 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.013182 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | 0.008426 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.007871 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | 0.007694 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.008544 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.015595 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.017041 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.023661 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.025792 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.028928 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.031424 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.023767 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.025818 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.029606 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.032433 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.008351 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.008837 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.011771 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.012134 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.017130 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.018243 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.008860 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.009281 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.011476 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.013143 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.008293 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.007880 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.007508 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.008546 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.011340 | | 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.011027 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.010526 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.011154 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.011385 | | 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.007869 | | 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.006943 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.006928 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.013450 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.011247 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.015407 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.010851 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.015119 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.016030 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.016908 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009941 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009953 | | 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.008268 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.006966 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.011868 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.023813 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.011289 | | 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | -0.022395 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.020294 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.008706 | | 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.008263 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.020176 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.022115 | | 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.013062 | | 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007075 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (+) 5695 | -0.006941 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007246 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.007700 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.008590 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.012488 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.013833 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.014110 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.015467 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.013552 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.014767 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.015252 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.016729 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009290 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.009870 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007227 | | 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | 0.012199 | | 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.007136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197015 Printed all double excitations greater than 0.006885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2799 % Double Excitation Contribution (+/-): 0.8589 % / 1.8611 % ||T1||/||T2|| : 5.9803 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 | 63 | | 0.205600 | | 1 2 | 2 1 | 64 | | 0.837831 | | 1 2 | 4 1 | 66 | | 0.343084 | | 1 2 | 7 1 | 69 | | 0.250047 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.034818 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.035387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.197261 Printed all double excitations greater than 0.032985 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2475185768 6.7353230914 2 0.3109469114 8.4612958742 3 0.3265580207 8.8860957682 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.023810554843664 @@ 3 2 -106.960382220237577 @@ 3 3 -106.944771110904369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5211 % Double Excitation Contribution : 7.4789 % ||T1||/||T2|| : 3.5172 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 | 79 | | 0.799340 | | 1 3 | 3 1 | 81 | | -0.432280 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.056841 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.058041 | | 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.060088 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.065971 | | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | -0.061112 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.066322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9211 Printed all single excitations greater than 0.192376 Printed all double excitations greater than 0.054695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4321 % Double Excitation Contribution : 7.5679 % ||T1||/||T2|| : 3.4948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.814186 | | 3 1 | 2 2 | 33 | | -0.454309 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.062150 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.064115 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.063412 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.064704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.192283 Printed all double excitations greater than 0.055020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6152 % Double Excitation Contribution : 7.3848 % ||T1||/||T2|| : 3.5414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 80 | | 0.836021 | | 1 3 | 4 1 | 82 | | 0.321289 | | 1 3 | 7 1 | 85 | | 0.224798 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | 0.063116 | | 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.062886 | | 1 1 3 1 | 11 48 1 2 | 89 104 | 13891 | 0.055934 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.074382 | | 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | -0.054822 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.072166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.192474 Printed all double excitations greater than 0.054350 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2467912915 6.7155326523 2 0.3099087146 8.4330451036 3 0.3246957761 8.8354215154 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.024537840120985 @@ 3 2 -106.961420416983771 @@ 3 3 -106.946633355486313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3254 % Double Excitation Contribution (+/-): 0.8405 % / 1.8341 % ||T1||/||T2|| : 6.0323 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 | 79 | | 0.812582 | | 1 3 | 2 1 | 80 | | -0.206693 | | 1 3 | 3 1 | 81 | | -0.441533 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.033453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.197307 Printed all double excitations greater than 0.032709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0371 % Double Excitation Contribution (+/-): 1.0465 % / 1.9164 % ||T1||/||T2|| : 5.7228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.825123 | | 3 1 | 2 2 | 33 | | -0.473035 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (+) 5401 | 0.006977 | | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.008887 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.007177 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009123 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | -0.007145 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.010765 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.009448 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.010581 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | -0.008662 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.013078 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.017041 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.025792 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.031424 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.025818 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.032433 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.008837 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.012134 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.018243 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.009281 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.013143 | | 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.007880 | | 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.008546 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.016064 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.016044 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.025575 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.027149 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.031598 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.022412 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.025937 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.030189 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.032655 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.008365 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.008773 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.011828 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.012097 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.017534 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.018276 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.009085 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.009284 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.011824 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.013182 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.008426 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.007871 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.007694 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.008544 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.011340 | | 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.011027 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.010526 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.011154 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.011385 | | 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.007869 | | 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.006943 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.008590 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.013833 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.015467 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.014767 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.016729 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009870 | | 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.008268 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007227 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.006966 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.011868 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.023813 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.011289 | | 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | -0.022395 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.020294 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.008706 | | 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.008263 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.020176 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.022115 | | 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.013062 | | 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | 0.012199 | | 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.007136 | | 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007075 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.006928 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.013450 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.011247 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.015407 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.010851 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.015119 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.016030 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.016908 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009941 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.009953 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (+) 5726 | -0.006941 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007246 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.029606 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.008351 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.011771 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.017130 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | -0.008860 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.011476 | | 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | -0.008293 | | 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | -0.007508 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.007700 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.012488 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.014110 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.013552 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.015252 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009290 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.015595 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.023661 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.028928 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.023767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197015 Printed all double excitations greater than 0.006885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2799 % Double Excitation Contribution (+/-): 0.8589 % / 1.8611 % ||T1||/||T2|| : 5.9803 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 | 79 | | 0.205600 | | 1 3 | 2 1 | 80 | | 0.837831 | | 1 3 | 4 1 | 82 | | 0.343084 | | 1 3 | 7 1 | 85 | | 0.250047 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.034818 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.035387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.197261 Printed all double excitations greater than 0.032985 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3138814293 8.5411481691 2 0.3150856025 8.5739153891 3 0.3804946724 10.3537867199 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.957447702303455 @@ 4 2 -106.956243529089818 @@ 4 3 -106.890834459230817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5725 % Double Excitation Contribution : 7.4275 % ||T1||/||T2|| : 3.5304 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 | 64 | | 0.573066 | | 2 3 | 2 1 | 65 | | -0.324978 | | 3 2 | 1 1 | 33 | | 0.573029 | | 3 2 | 2 1 | 34 | | -0.324958 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.011224 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011927 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.025300 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.014212 | | 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | -0.014038 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.016137 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023002 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.024436 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.023130 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.012700 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014467 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.015179 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.028451 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.041156 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.049141 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.040315 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.048473 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.014312 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.020682 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027904 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.014235 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016764 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.013848 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.024797 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014966 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.014864 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.021271 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.021637 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.021240 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.013597 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.027976 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.013793 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.026344 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.022384 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.011619 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.022957 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.025577 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.036712 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.043556 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.035468 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042918 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.012052 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.017771 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.024398 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.012437 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.015427 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.012194 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.012769 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.012648 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.011447 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.012631 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.012624 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.021970 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013168 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.013599 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.027978 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.013794 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.026345 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.028452 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.041159 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.049145 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.040318 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.048475 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.014312 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.020683 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.027907 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.014236 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016766 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013849 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.012770 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | -0.012649 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.011448 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.012632 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.012625 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023003 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.024438 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.023132 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.024799 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.014967 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.022385 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.011620 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.022959 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.025302 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.014213 | | 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | -0.014039 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.014864 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.011224 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011928 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.012701 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.014469 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.015181 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.025578 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.036715 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.043559 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.035470 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.042919 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.012052 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.017773 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.024400 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.012438 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.015429 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.012195 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.021272 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.021638 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.021241 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.021972 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.013169 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.016136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.192429 Printed all double excitations greater than 0.010901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7934 % Double Excitation Contribution : 7.2066 % ||T1||/||T2|| : 3.5883 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 | 64 | | -0.576100 | | 2 3 | 2 1 | 65 | | 0.322063 | | 3 2 | 1 1 | 33 | | 0.576248 | | 3 2 | 2 1 | 34 | | -0.322148 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.011293 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011998 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.025459 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.014294 | | 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | -0.014119 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.010928 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.020210 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.023279 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.022261 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.012778 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.014554 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.015269 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.025310 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.039732 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.048868 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.040132 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.048680 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.014336 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.020813 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.028048 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.014311 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016855 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.013927 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.024409 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014786 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.014145 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.020210 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.021226 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.020633 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.013689 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.028173 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.013880 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.026519 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.022527 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.011699 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.023100 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.025309 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.036514 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.043642 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.035593 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.043315 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.012220 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.017946 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.024641 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.012577 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.015609 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.012299 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.012649 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.012527 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.011343 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.012523 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.012503 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.021973 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013161 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.013687 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.028167 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.013877 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.026513 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.025299 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.039721 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.048857 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.040123 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.048667 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.014332 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.020807 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.028040 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.014307 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016851 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013924 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.012647 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.012525 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.011340 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.012520 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.012499 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.020203 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.023273 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.022256 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.024404 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014781 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.022520 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.011696 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.023093 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.025452 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.014290 | | 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | 0.014116 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.014140 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.011290 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.011995 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.012775 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.014551 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.015266 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.025300 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.036504 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.043632 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.035585 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.043303 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.012217 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.017941 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.024634 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.012574 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.015605 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.012296 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.020203 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.021220 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.020629 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.021969 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013157 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.010923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.192659 Printed all double excitations greater than 0.010738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3046 % Double Excitation Contribution : 7.6954 % ||T1||/||T2|| : 3.4633 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 | 64 | | 0.342003 | | 2 3 | 2 1 | 65 | | 0.555056 | | 3 2 | 1 1 | 33 | | 0.342121 | | 3 2 | 2 1 | 34 | | 0.555260 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.016723 | | 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | -0.011425 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.012060 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.013977 | | 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | -0.014542 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.023525 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.041337 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.045722 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.040314 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.013362 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.011853 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | -0.012613 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.018936 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.023914 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.032980 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.023877 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.031596 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.014339 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.017617 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.045937 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.014918 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.019135 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.026962 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.013711 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.016119 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | 0.013129 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.020785 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.037309 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.040245 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.036136 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.012994 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.019778 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.017962 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.014609 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.014260 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.016834 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020483 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.029217 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.020231 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.027946 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.012641 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.015385 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.012657 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.025887 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.013625 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.024676 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.021262 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.022433 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.023844 | | 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | -0.014408 | | 2 1 3 1 | 30 6 1 2 | 93 62 | 23783 | -0.013791 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.040562 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.013017 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.016275 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.023707 | | 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.011973 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.014807 | | 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | 0.011544 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | -0.013208 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.019768 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.017960 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.018939 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.023902 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.032962 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.023868 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.031592 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.014333 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.017607 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.012651 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.025875 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.013619 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.024665 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.021253 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.022424 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.023835 | | 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | -0.014403 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.041324 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.045702 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.040296 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.045920 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.014912 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.019127 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.026951 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.013706 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.016113 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | 0.013124 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.014607 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.014254 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.016714 | | 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | -0.011421 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.012055 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.013972 | | 3 2 2 2 | 3 8 1 1 | 35 120 | 29177 | -0.013787 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.020783 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | -0.012610 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.012991 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.016837 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020473 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.029202 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.020224 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.027943 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.012636 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.015377 | | 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | -0.014537 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.037296 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.040227 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.036119 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.040546 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.013012 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.016269 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.023698 | | 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.011968 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.014802 | | 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | 0.011540 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.023521 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | -0.013207 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.013359 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.011851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.192151 Printed all double excitations greater than 0.011096 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3122122366 8.4957271251 2 0.3148087423 8.5663816403 3 0.3795927478 10.3292441029 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.959116895009132 @@ 4 2 -106.956520389271290 @@ 4 3 -106.891736383837269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4493 % Double Excitation Contribution (+/-): 0.7517 % / 1.7990 % ||T1||/||T2|| : 6.1811 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 | 64 | | 0.578041 | | 2 3 | 2 1 | 65 | | -0.340434 | | 3 2 | 1 1 | 33 | | 0.578013 | | 3 2 | 2 1 | 34 | | -0.340413 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.012034 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.012723 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (+) 23602 | -0.006780 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.007156 | | 4 1 1 1 | 13 5 1 2 | 13 61 | (+) 23609 | -0.006659 | | 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | 0.007066 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010129 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.012109 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.011431 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.006390 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007280 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (+) 23548 | -0.007204 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.007639 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012396 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019591 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.024266 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.019994 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024380 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.007224 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.010422 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014072 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007191 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008478 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006982 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.012938 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007836 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009218 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.007624 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.010642 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007455 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.010439 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.006460 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.006830 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.012851 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.014052 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.006505 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.006936 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.012354 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.013241 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.010475 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.011253 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010926 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011549 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010951 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.010787 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017358 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.018315 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.021457 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.015109 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.017557 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.020203 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021584 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.008330 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.008953 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.011637 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.012304 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | 0.007634 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.007803 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.006656 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | 0.006596 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006582 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.006586 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010891 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.011458 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006741 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006894 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.006460 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.006831 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.012852 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.014052 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.006505 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.006936 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.012354 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.013241 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.012397 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019593 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.024267 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.019995 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024380 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.007224 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.010423 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014073 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.007192 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008479 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006982 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.006656 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | 0.006597 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.006583 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.006586 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010130 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.012110 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.011432 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012940 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.007837 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.010476 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.011254 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.010927 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.011550 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.012035 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012725 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (+) 28996 | -0.006781 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | 0.007156 | | 3 2 2 2 | 17 6 1 1 | 49 118 | (+) 29003 | -0.006659 | | 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | 0.007066 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.010788 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.018316 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.007624 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015109 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.007455 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.008331 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.011638 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006742 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.006390 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007281 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (+) 28942 | -0.007204 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.007639 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010952 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017359 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.021458 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.017558 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021585 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.008954 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.012305 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.007804 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009218 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.010643 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.010440 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011460 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006895 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.020204 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010892 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.007634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.197433 Printed all double excitations greater than 0.006388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3197 % Double Excitation Contribution (+/-): 0.7836 % / 1.8966 % ||T1||/||T2|| : 6.0258 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 | 64 | | -0.589183 | | 2 3 | 2 1 | 65 | | 0.330668 | | 3 2 | 1 1 | 33 | | 0.589207 | | 3 2 | 2 1 | 34 | | -0.330680 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.012309 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013012 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (+) 23602 | -0.006921 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.007306 | | 4 1 1 1 | 13 5 1 2 | 13 61 | (+) 23609 | -0.006801 | | 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | 0.007217 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.007897 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011244 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.012316 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.011542 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007439 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (+) 23548 | -0.007358 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.007805 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014411 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.020949 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.025179 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.020687 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024996 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.007409 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.010669 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014398 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007354 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008666 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.007137 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.012712 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007667 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009489 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.007747 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.010519 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007660 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.010461 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.006622 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.006996 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.013163 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.014398 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.006660 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.007094 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.012651 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.013553 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.010713 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.011513 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.011170 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011806 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011452 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011410 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.018015 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.019164 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.022098 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.015757 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.018017 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.020970 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.022022 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.008529 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.009139 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.011972 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.012532 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | 0.007864 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.007927 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010991 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.011087 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006717 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006672 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.006622 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.006996 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.013163 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.014397 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.006660 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.007094 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.012651 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.013553 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.014409 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.020948 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.025178 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.020687 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024995 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.007409 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.010668 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014398 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007353 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008666 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.007137 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.011243 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.012315 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011542 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.012712 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007667 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.010713 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.011512 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011169 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011806 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.012308 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013011 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (+) 28996 | 0.006921 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | -0.007306 | | 3 2 2 2 | 17 6 1 1 | 49 118 | (+) 29003 | 0.006801 | | 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | -0.007217 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.011410 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.019163 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.007747 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015756 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007660 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.008528 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.011971 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006717 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.007439 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (+) 28942 | 0.007358 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.007805 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.011451 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.018014 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.022098 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018016 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.022021 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.009139 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.012531 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.007927 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.009489 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.010518 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010461 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.011087 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006672 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007897 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.020969 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.010992 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.007864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.197302 Printed all double excitations greater than 0.006549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1481 % Double Excitation Contribution (+/-): 0.8883 % / 1.9636 % ||T1||/||T2|| : 5.8365 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 | 64 | | 0.365423 | | 2 3 | 2 1 | 65 | | 0.557992 | | 3 2 | 1 1 | 33 | | 0.365243 | | 3 2 | 2 1 | 34 | | 0.557731 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008445 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.008914 | | 4 1 1 1 | 6 6 2 2 | 22 62 | (-) 23712 | -0.006999 | | 4 1 1 1 | 16 6 2 2 | 32 62 | (+) 23722 | -0.006877 | | 4 1 1 1 | 16 6 2 2 | 32 62 | (-) 23722 | 0.007286 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.013405 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017839 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.022846 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.019140 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008918 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014652 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.017589 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.013378 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.016870 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007618 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009404 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.023004 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.007373 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.009600 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.013490 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.006929 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.008149 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.012028 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015812 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.018410 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.020097 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.011594 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.017040 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.009665 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.010525 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.008978 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.009567 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.007285 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.007800 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007206 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.007629 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.007802 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.021375 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.012836 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.014508 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.015582 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.012839 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.011447 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.013805 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.014923 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007459 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008215 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.011891 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.012960 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.006801 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | 0.011444 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | -0.012358 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.009861 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.010636 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.010572 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.011228 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.011256 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.011947 | | 2 1 3 1 | 23 6 1 2 | 86 62 | (+) 23776 | -0.006833 | | 2 1 3 1 | 23 6 1 2 | 86 62 | (-) 23776 | 0.007209 | | 2 1 3 1 | 30 6 1 2 | 93 62 | (-) 23783 | 0.006907 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.019024 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.020307 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.007467 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.008160 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.011184 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.011855 | | 2 1 3 1 | 9 7 1 2 | 72 63 | (+) 23856 | 0.007439 | | 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | -0.007490 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.009670 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.010530 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.008984 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.009573 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.008923 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014657 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.017596 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.013385 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.016883 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.007621 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.009407 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.011897 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.012967 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.006805 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | 0.011449 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.012364 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.009865 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.010641 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.010577 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.011234 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.011262 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.011953 | | 4 2 1 2 | 12 8 2 1 | 28 120 | (+) 29170 | -0.006836 | | 4 2 1 2 | 12 8 2 1 | 28 120 | (-) 29170 | 0.007212 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017851 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.022859 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.019149 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.023015 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.007377 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.009605 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.013497 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.006932 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.008153 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.007290 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.007806 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007209 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.007632 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008447 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.008917 | | 3 2 2 2 | 26 7 1 1 | 58 119 | (-) 29106 | -0.007002 | | 3 2 2 2 | 3 8 1 1 | 35 120 | (-) 29177 | 0.006910 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.021385 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.012035 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.014515 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.018420 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.012845 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.011600 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.007471 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007462 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.011190 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.007806 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.012840 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.015588 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.011453 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.014933 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008218 | | 2 2 3 2 | 5 7 1 1 | 68 119 | (+) 29116 | -0.006880 | | 2 2 3 2 | 5 7 1 1 | 68 119 | (-) 29116 | 0.007289 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015822 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.020109 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.017049 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.020317 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.008164 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.011861 | | 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | -0.007493 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.013412 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.013815 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.019034 | | 2 3 3 3 | 7 1 1 1 | 70 144 | (+) 31468 | -0.007442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.197127 Printed all double excitations greater than 0.006755 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster RSTAR energy : -107.2713291316066915 Iter. 1: Coupled cluster CCSD energy : -107.2595179535055081 Iter. 2: Coupled cluster CCSD energy : -107.2626721325880368 Iter. 3: Coupled cluster CCSD energy : -107.2641738923684045 Iter. 4: Coupled cluster CCSD energy : -107.2640473965737158 Iter. 5: Coupled cluster CCSD energy : -107.2640156733620813 Iter. 6: Coupled cluster CCSD energy : -107.2640088252296664 Iter. 7: Coupled cluster CCSD energy : -107.2640031086651646 Iter. 8: Coupled cluster CCSD energy : -107.2640003258821935 Iter. 9: Coupled cluster CCSD energy : -107.2640003070353032 Iter. 10: Coupled cluster CCSD energy : -107.2640003014717109 CCSD energy converged to within 0.10D-07 is -107.264000301472 Final 2-norm of the CC vector function: 4.49317217D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9656180119 Total RSTAR energy: -107.2713291316 Total CCSD energy: -107.2640003015 +--------------------------------------------+ ! 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: 37954 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 0.2827623681 7.6943554386 2 0.3425535528 9.3213563384 3 0.3577187700 9.7340228890 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.981237933367098 @@ 1 2 -106.921446748648648 @@ 1 3 -106.906281531492695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4702 % Double Excitation Contribution : 4.5298 % ||T1||/||T2|| : 4.5909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.784706 | | 1 1 | 2 2 | 58 | | -0.213066 | | 1 1 | 3 2 | 59 | | -0.456062 | | 1 1 | 6 2 | 62 | | 0.195716 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.044953 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.044953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.195418 Printed all double excitations greater than 0.042567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3946 % Double Excitation Contribution : 4.6054 % ||T1||/||T2|| : 4.5512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | -0.540711 | | 2 2 | 2 1 | 114 | | 0.368069 | | 3 3 | 1 1 | 144 | | 0.540711 | | 3 3 | 2 1 | 145 | | -0.368069 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | -0.008810 | | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | 0.009398 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | 0.010213 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.011574 | | 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.012152 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.015533 | | 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | 0.009374 | | 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | -0.016900 | | 2 1 2 1 | 2 10 1 2 | 114 66 | 6507 | 0.010721 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | 0.014656 | | 2 1 2 1 | 2 13 1 2 | 114 69 | 6510 | -0.009343 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.016029 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.011133 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.018589 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.011742 | | 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | 0.009991 | | 2 1 2 1 | 1 29 1 2 | 113 85 | 6413 | 0.010492 | | 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | 0.008810 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | -0.009398 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.010213 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.011574 | | 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | -0.012152 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.015533 | | 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | -0.009374 | | 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | 0.016900 | | 3 1 3 1 | 2 10 1 2 | 145 66 | 10506 | -0.010721 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.014656 | | 3 1 3 1 | 2 13 1 2 | 145 69 | 10509 | 0.009343 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.016029 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.011133 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.018589 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.011742 | | 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | -0.009991 | | 3 1 3 1 | 1 29 1 2 | 144 85 | 10381 | -0.010492 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | 0.014609 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.034149 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.035782 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.031807 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | 0.039802 | | 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.012880 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | -0.016872 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.025366 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | -0.013390 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.016104 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.013046 | | 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | -0.009038 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | 0.017029 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.027975 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.026956 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.027675 | | 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | 0.010834 | | 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | 0.009933 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.017613 | | 2 2 2 2 | 13 2 1 1 | 125 114 | 7864 | 0.009227 | | 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | 0.011065 | | 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | 0.009605 | | 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | -0.014999 | | 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.013910 | | 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.010606 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.011321 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.021773 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.019372 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | 0.029503 | | 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | -0.008762 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | -0.012994 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.018915 | | 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | -0.009990 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.012496 | | 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | -0.009883 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.011321 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.011168 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.011064 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.018908 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.012722 | | 3 2 3 2 | 15 2 1 1 | 158 114 | 12517 | 0.008685 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.021773 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.011168 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.019372 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.011064 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.029503 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.018908 | | 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | 0.008762 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.012994 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.018915 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.012722 | | 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.009990 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.012496 | | 3 2 3 2 | 2 15 1 1 | 145 127 | 10567 | -0.008685 | | 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | 0.009883 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.014609 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.034149 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.035782 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.031807 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.039802 | | 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.012880 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.016872 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.025366 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.013390 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.016104 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.013046 | | 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | 0.009038 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.017029 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.027975 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.026956 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.027675 | | 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | -0.010834 | | 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | -0.009933 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.017613 | | 3 3 3 3 | 13 2 1 1 | 156 145 | 12235 | -0.009227 | | 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | -0.011065 | | 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | -0.009605 | | 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | 0.014999 | | 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.013910 | | 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.010606 | | 1 2 2 1 | 28 1 1 1 | 90 1 | 19231 | 0.010323 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.010392 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.010392 | | 1 3 3 1 | 28 1 1 1 | 106 1 | 29836 | 0.010323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.195340 Printed all double excitations greater than 0.008584 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3044 % Double Excitation Contribution : 4.6956 % ||T1||/||T2|| : 4.5052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.300049 | | 2 2 | 1 1 | 113 | | 0.560089 | | 2 2 | 2 1 | 114 | | -0.283203 | | 3 3 | 1 1 | 144 | | 0.560089 | | 3 3 | 2 1 | 145 | | -0.283203 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.013331 | | 1 1 1 1 | 10 2 2 2 | 66 58 | 2203 | 0.012863 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.011902 | | 1 1 1 1 | 16 2 2 2 | 72 58 | 2614 | 0.011895 | | 1 1 1 1 | 18 2 2 2 | 74 58 | 2759 | 0.014693 | | 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.008858 | | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.009671 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.010417 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.011869 | | 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | -0.012520 | | 2 1 2 1 | 3 2 1 2 | 115 58 | 6613 | 0.013452 | | 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | -0.011213 | | 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.017541 | | 2 1 2 1 | 10 2 1 2 | 122 58 | 7439 | -0.010817 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | 0.013438 | | 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | 0.016923 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.014693 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.016244 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.019142 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.008687 | | 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | -0.010093 | | 2 1 2 1 | 1 29 1 2 | 113 85 | 6413 | -0.010799 | | 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | 0.008858 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | -0.009671 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.010417 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.011869 | | 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | -0.012520 | | 3 1 3 1 | 3 2 1 2 | 146 58 | 10643 | 0.013452 | | 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | -0.011213 | | 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.017541 | | 3 1 3 1 | 10 2 1 2 | 153 58 | 11686 | -0.010817 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.013438 | | 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | 0.016923 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.014693 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.016244 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.019142 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.008687 | | 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | -0.010093 | | 3 1 3 1 | 1 29 1 2 | 144 85 | 10381 | -0.010799 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.015035 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.032376 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.034669 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | -0.030474 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.039898 | | 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | 0.012546 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.017498 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.025811 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.013706 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.016513 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.013629 | | 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | 0.009441 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.012936 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.019418 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.018465 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.019502 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.012831 | | 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.024392 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.025912 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.027485 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | -0.023763 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.030901 | | 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | 0.009244 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.013533 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.019446 | | 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.010220 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.012732 | | 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | 0.010274 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.025912 | | 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.020488 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.014789 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.014274 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.014558 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.009424 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.027485 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.014789 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.023763 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.014274 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.030901 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.014558 | | 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | 0.009244 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.013533 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.019446 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.009424 | | 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.010220 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.012732 | | 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | 0.010274 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.015035 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.032376 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.034669 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.030474 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.039898 | | 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.012546 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.017498 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.025811 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.013706 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.016513 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.013629 | | 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | 0.009441 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.012936 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.019418 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.018465 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.019502 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.012831 | | 1 2 2 1 | 28 1 1 1 | 90 1 | 19231 | -0.010664 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.010664 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.010664 | | 1 3 3 1 | 28 1 1 1 | 106 1 | 29836 | 0.010664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.195248 Printed all double excitations greater than 0.008668 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 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 0.2810196073 7.6469325046 2 0.3326099733 9.0507777757 3 0.3389786712 9.2240788613 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.982980694178536 @@ 1 2 -106.931390328164198 @@ 1 3 -106.925021630261739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3765 % Double Excitation Contribution (+/-): 0.4834 % / 1.1402 % ||T1||/||T2|| : 7.7842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.787015 | | 1 1 | 2 2 | 58 | | -0.222830 | | 1 1 | 3 2 | 59 | | -0.462299 | | 1 1 | 6 2 | 62 | | 0.201658 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.006414 | | 1 1 1 1 | 24 1 2 1 | 80 1 | (+) 3161 | 0.005461 | | 1 1 1 1 | 24 1 2 1 | 80 1 | (-) 3161 | -0.005265 | | 1 1 1 1 | 30 1 2 1 | 86 1 | (-) 3656 | 0.006789 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.006509 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.007130 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.008271 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.008572 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.005140 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.010731 | | 1 1 1 1 | 3 24 2 1 | 59 24 | (-) 1735 | -0.006255 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | -0.006867 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.006892 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.013592 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.007002 | | 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.015093 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.014230 | | 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | -0.006481 | | 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | 0.005887 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.015879 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.017931 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.011104 | | 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.006210 | | 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.011104 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.005994 | | 1 1 1 1 | 33 1 2 2 | 89 57 | (-) 3973 | -0.005514 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.005220 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.007734 | | 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | -0.008500 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.008177 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.009487 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.010215 | | 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | 0.007104 | | 1 1 1 1 | 29 3 2 2 | 85 59 | (-) 3629 | 0.006814 | | 2 1 2 1 | 17 1 1 1 | 129 1 | (-) 8257 | -0.005433 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.007060 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.008603 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.011837 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.014442 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.015080 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.017974 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.014145 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.017062 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.018481 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.022597 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.006468 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.007512 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.007015 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.008171 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.011968 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.014423 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.006386 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.007613 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.008382 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.011048 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | 0.005609 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | 0.005977 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.005529 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.007425 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.005188 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.006527 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.006814 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.008673 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.008406 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.010272 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.008563 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.010572 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.010524 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.013084 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.007073 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.008563 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.006600 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.005114 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.005500 | | 3 1 3 1 | 17 1 1 1 | 160 1 | (-) 12721 | -0.005433 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.007060 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.008603 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.011837 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.014442 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.015080 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.017974 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.014145 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.017062 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.018481 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.022597 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.006468 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.007512 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.007015 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.008171 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.011968 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.014423 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.006386 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.007613 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.008382 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.011048 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | 0.005609 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | 0.005977 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.005529 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.007425 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.005188 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.006527 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.006814 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.008673 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.008406 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.010272 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.008563 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.010572 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.010524 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.013084 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.007073 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.008563 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.006600 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.005114 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.005500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.198370 Printed all double excitations greater than 0.005097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6665 % Double Excitation Contribution (+/-): 0.4789 % / 0.8546 % ||T1||/||T2|| : 8.6018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.508365 | | 2 2 | 2 1 | 114 | | -0.389157 | | 2 2 | 3 1 | 115 | | -0.204168 | | 3 3 | 1 1 | 144 | | 0.508365 | | 3 3 | 2 1 | 145 | | -0.389157 | | 3 3 | 3 1 | 146 | | -0.204168 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.004720 | | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.005341 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | 0.005671 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.006496 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.006980 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.004722 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | 0.006950 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | -0.007844 | | 2 1 2 1 | 2 10 1 2 | 114 66 | (+) 6507 | -0.004950 | | 2 1 2 1 | 2 10 1 2 | 114 66 | (-) 6507 | 0.005559 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.005917 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.006794 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.004816 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.006570 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.007490 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.005234 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.005812 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.007486 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.008691 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.005332 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.006182 | | 2 1 2 1 | 1 22 1 2 | 113 78 | (-) 6406 | 0.004710 | | 2 1 2 1 | 1 29 1 2 | 113 85 | (-) 6413 | 0.004944 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.004720 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.005341 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | 0.005671 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.006496 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.006980 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.004722 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | 0.006950 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | -0.007844 | | 3 1 3 1 | 2 10 1 2 | 145 66 | (+) 10506 | -0.004950 | | 3 1 3 1 | 2 10 1 2 | 145 66 | (-) 10506 | 0.005559 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.005917 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.006794 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | -0.004816 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.006570 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.007490 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.005234 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.005812 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.007486 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.008691 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.005332 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.006182 | | 3 1 3 1 | 1 22 1 2 | 144 78 | (-) 10374 | 0.004710 | | 3 1 3 1 | 1 29 1 2 | 144 85 | (-) 10381 | 0.004944 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.006053 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.012082 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.011077 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.017358 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.005409 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.007822 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.011574 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006203 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007535 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.006116 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.006730 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.006834 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.012358 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.005187 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008665 | | 2 2 2 2 | 13 2 1 1 | 125 114 | (-) 7864 | -0.004730 | | 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.005855 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.005408 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.009757 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.011618 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.004860 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.011966 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.009693 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.010380 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.008713 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.012478 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.013542 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.005163 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.006027 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.007489 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.008778 | | 3 2 3 2 | 13 1 1 1 | 156 113 | (-) 12203 | 0.004651 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | 0.004902 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.005834 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.011618 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.004860 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.012483 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.010283 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.005363 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.010000 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.005407 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.009690 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.009551 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.005859 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.006550 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.011966 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.009693 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.010283 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.005363 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.007765 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.005846 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.005627 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.010380 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.008713 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.010000 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.005407 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.005846 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.006855 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.012478 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.013542 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.009690 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.009551 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.005627 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.005163 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.006027 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.007489 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.008778 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.005859 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.006550 | | 3 2 3 2 | 1 13 1 1 | 144 125 | (-) 10421 | -0.004651 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | 0.004902 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.005834 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.006053 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.012082 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.011077 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.017358 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | 0.005409 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.007822 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.011574 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006203 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007535 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.006116 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.006730 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.006834 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.012358 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.005187 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008665 | | 3 3 3 3 | 13 2 1 1 | 156 145 | (-) 12235 | -0.004730 | | 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.005855 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.005408 | | 1 2 2 1 | 28 1 1 1 | 90 1 | (-) 19231 | -0.004879 | | 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | 0.004879 | | 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | 0.004879 | | 1 3 3 1 | 28 1 1 1 | 106 1 | (-) 29836 | 0.004879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.198662 Printed all double excitations greater than 0.004619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5692 % Double Excitation Contribution (+/-): 0.3243 % / 1.1065 % ||T1||/||T2|| : 8.3000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.533329 | | 2 2 | 2 1 | 114 | | -0.381782 | | 3 3 | 1 1 | 144 | | -0.533329 | | 3 3 | 2 1 | 145 | | 0.381782 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.005037 | | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.005707 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | 0.005996 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.006551 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.007682 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.004909 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | 0.007094 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | -0.008358 | | 2 1 2 1 | 2 10 1 2 | 114 66 | (-) 6507 | 0.005620 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.006142 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.007246 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.004884 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.006766 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.007932 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.004945 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.005821 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.007738 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.009184 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.005062 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.006138 | | 2 1 2 1 | 1 22 1 2 | 113 78 | (-) 6406 | 0.004954 | | 2 1 2 1 | 1 29 1 2 | 113 85 | (-) 6413 | 0.005191 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.005037 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.005707 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.005996 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.006551 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.007682 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.004909 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | -0.007094 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | 0.008358 | | 3 1 3 1 | 2 10 1 2 | 145 66 | (-) 10506 | -0.005620 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.006142 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.007246 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | 0.004884 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.006766 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.007932 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.004945 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.005821 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.007738 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.009184 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.005062 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.006138 | | 3 1 3 1 | 1 22 1 2 | 144 78 | (-) 10374 | -0.004954 | | 3 1 3 1 | 1 29 1 2 | 144 85 | (-) 10381 | -0.005191 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.006699 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.013095 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.011916 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.018454 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.005733 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.008263 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.012224 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006539 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007932 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.006440 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.006996 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.006993 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.012431 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.005130 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008617 | | 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.005790 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.005078 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.011730 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.013777 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.009154 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.014286 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.008056 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.012539 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.012288 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.015408 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | 0.004814 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.005314 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.006458 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.007688 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.009524 | | 3 2 3 2 | 13 1 1 1 | 156 113 | (-) 12203 | 0.004968 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | 0.005189 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.006169 | | 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | 0.004858 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.013777 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.014184 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.004835 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.011566 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.004855 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.011258 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.008227 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.011183 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.005468 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.006942 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.009154 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.014286 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.004835 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.011566 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.008235 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | 0.006300 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.005931 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.008056 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.012539 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.004855 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.011258 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | 0.006300 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | -0.007341 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.012288 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.015408 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.008227 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.011183 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.005931 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.004814 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.005314 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.006458 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.007688 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.009524 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.005468 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.006942 | | 3 2 3 2 | 1 13 1 1 | 144 125 | (-) 10421 | 0.004968 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | -0.005189 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.006169 | | 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | 0.004858 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.006699 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.013095 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.011916 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.018454 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.005733 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.008263 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.012224 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.006539 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007932 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006440 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.006996 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.006993 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.012431 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.005130 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.008617 | | 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | 0.005790 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.005078 | | 1 2 2 1 | 28 1 1 1 | 90 1 | (-) 19231 | -0.005125 | | 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | 0.005061 | | 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | -0.005061 | | 1 3 3 1 | 28 1 1 1 | 106 1 | (-) 29836 | -0.005125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9327 Printed all single excitations greater than 0.198564 Printed all double excitations greater than 0.004785 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 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 0.2787799572 7.5859885263 2 0.3484380527 9.4814817266 3 0.3584473128 9.7538475485 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.985220344240531 @@ 2 2 -106.915562248726062 @@ 2 3 -106.905552988640281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2736 % Double Excitation Contribution : 4.7264 % ||T1||/||T2|| : 4.4897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 63 | | 0.789163 | | 1 2 | 2 1 | 64 | | -0.213128 | | 1 2 | 3 1 | 65 | | -0.449921 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.045516 | | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | -0.043547 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.056358 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.043788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.195216 Printed all double excitations greater than 0.043481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5171 % Double Excitation Contribution : 4.4829 % ||T1||/||T2|| : 4.6159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.760531 | | 2 1 | 2 2 | 33 | | -0.523124 | | 2 1 | 3 2 | 34 | | -0.230743 | | 2 1 | 4 2 | 35 | | 0.199347 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.044560 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.043687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195466 Printed all double excitations greater than 0.042346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4264 % Double Excitation Contribution : 4.5736 % ||T1||/||T2|| : 4.5678 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 | 63 | | 0.197445 | | 1 2 | 2 1 | 64 | | 0.809429 | | 1 2 | 4 1 | 66 | | 0.348878 | | 1 2 | 7 1 | 69 | | 0.270689 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.048208 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.058426 | | 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.045449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.195373 Printed all double excitations greater than 0.042772 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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 0.2758107289 7.5051917140 2 0.3461408352 9.4189712561 3 0.3553114310 9.6685158642 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.988189572548151 @@ 2 2 -106.917859466319427 @@ 2 3 -106.908688870433366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4627 % Double Excitation Contribution (+/-): 0.3823 % / 1.1550 % ||T1||/||T2|| : 8.0029 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 | 63 | | 0.786877 | | 1 2 | 2 1 | 64 | | -0.233040 | | 1 2 | 3 1 | 65 | | -0.455294 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.027614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.198457 Printed all double excitations greater than 0.024798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4589 % Double Excitation Contribution (+/-): 0.4386 % / 1.1025 % ||T1||/||T2|| : 7.9929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.755994 | | 2 1 | 2 2 | 33 | | -0.538931 | | 2 1 | 3 2 | 34 | | -0.245151 | | 2 1 | 4 2 | 35 | | 0.216232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | 0.005101 | | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.006456 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.006766 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.008155 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.006088 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.008006 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | -0.005239 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010275 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.007378 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.006677 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.012957 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.013165 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.017441 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.011509 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.015356 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.017938 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.021919 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.005058 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.006203 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.007430 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.008476 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.011370 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.013608 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.006038 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.007119 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.007999 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010381 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | 0.005636 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.005852 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | 0.005196 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.006903 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.007135 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.008199 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.011614 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.013405 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.015089 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.017519 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.013174 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.015399 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.018100 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.021752 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.005302 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.006219 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.007507 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.008500 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.011313 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.013542 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.005967 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.007088 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007830 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010304 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.005598 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.005856 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.005094 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.006894 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.008975 | | 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.010095 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.009494 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.010748 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.011936 | | 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.007602 | | 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007473 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.009076 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.007045 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.011756 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.006912 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.011707 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.012087 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.015255 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.005344 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.008099 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009732 | | 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.005568 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.005081 | | 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | 0.005444 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.005159 | | 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | 0.005438 | | 1 1 2 1 | 18 1 1 1 | 80 1 | (-) 80 | 0.005141 | | 1 1 2 1 | 24 1 1 1 | 86 1 | (-) 86 | -0.006397 | | 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006558 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.006981 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.013539 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.006347 | | 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | -0.014940 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.013908 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.005462 | | 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.006293 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.014925 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.017569 | | 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.009783 | | 1 1 2 1 | 53 41 1 1 | 115 41 | (-) 5475 | 0.005263 | | 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | -0.005531 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.005762 | | 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007143 | | 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | 0.005109 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (+) 5695 | -0.005937 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007487 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.004980 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.005830 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.008453 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.009857 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.010192 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.012040 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.010058 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.011713 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.012443 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.015098 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.005273 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | 0.005049 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.008039 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.009618 | | 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | 0.005059 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (+) 5726 | -0.005671 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007387 | | 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | 0.005051 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.006935 | | 4 1 3 1 | 11 1 1 1 | 129 1 | (-) 129 | 0.005100 | | 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | 0.010176 | | 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.006038 | | 4 1 3 1 | 5 41 1 1 | 123 41 | (-) 5483 | 0.005274 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.005516 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.005499 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.006792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.004966 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4892 % Double Excitation Contribution (+/-): 0.3768 % / 1.1339 % ||T1||/||T2|| : 8.0741 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 | 63 | | 0.247477 | | 1 2 | 2 1 | 64 | | 0.789757 | | 1 2 | 4 1 | 66 | | 0.370109 | | 1 2 | 7 1 | 69 | | 0.296646 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.027826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.024583 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 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 0.2787799572 7.5859885263 2 0.3484380527 9.4814817266 3 0.3584473128 9.7538475485 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.985220344240517 @@ 3 2 -106.915562248726062 @@ 3 3 -106.905552988640267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2736 % Double Excitation Contribution : 4.7264 % ||T1||/||T2|| : 4.4897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 79 | | 0.789163 | | 1 3 | 2 1 | 80 | | -0.213128 | | 1 3 | 3 1 | 81 | | -0.449921 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.043788 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.045516 | | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | -0.043547 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.056358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.195216 Printed all double excitations greater than 0.043481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5171 % Double Excitation Contribution : 4.4829 % ||T1||/||T2|| : 4.6159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.760531 | | 3 1 | 2 2 | 33 | | -0.523124 | | 3 1 | 3 2 | 34 | | -0.230743 | | 3 1 | 4 2 | 35 | | 0.199347 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.043687 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.044560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195466 Printed all double excitations greater than 0.042346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4264 % Double Excitation Contribution : 4.5736 % ||T1||/||T2|| : 4.5678 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 | 79 | | 0.197445 | | 1 3 | 2 1 | 80 | | 0.809429 | | 1 3 | 4 1 | 82 | | 0.348878 | | 1 3 | 7 1 | 85 | | 0.270689 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.045449 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.048208 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.058426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.195373 Printed all double excitations greater than 0.042772 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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 0.2758107289 7.5051917140 2 0.3461408352 9.4189712561 3 0.3553114310 9.6685158642 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.988189572548137 @@ 3 2 -106.917859466319427 @@ 3 3 -106.908688870433352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4627 % Double Excitation Contribution (+/-): 0.3823 % / 1.1550 % ||T1||/||T2|| : 8.0029 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 | 79 | | 0.786877 | | 1 3 | 2 1 | 80 | | -0.233040 | | 1 3 | 3 1 | 81 | | -0.455294 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.027614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.198457 Printed all double excitations greater than 0.024798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4589 % Double Excitation Contribution (+/-): 0.4386 % / 1.1025 % ||T1||/||T2|| : 7.9929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.755994 | | 3 1 | 2 2 | 33 | | -0.538931 | | 3 1 | 3 2 | 34 | | -0.245151 | | 3 1 | 4 2 | 35 | | 0.216232 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | 0.005100 | | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.006456 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.006766 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.008155 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.006088 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.008006 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | -0.005239 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010275 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.008199 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.013405 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.017519 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.015399 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.021752 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.006219 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.008500 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.013542 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.007088 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010304 | | 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.005856 | | 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.006894 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.007378 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.006677 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.012957 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.013165 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.017441 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.011509 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.015356 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.017938 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.021919 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.005058 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.006203 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.007430 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.008476 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.011370 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.013608 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.006038 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.007119 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007999 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010381 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.005636 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.005852 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.005196 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.006903 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.008975 | | 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.010095 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.009494 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.010748 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.011936 | | 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.007602 | | 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007473 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.005830 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.009857 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.012040 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.011713 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.015098 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.005273 | | 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | 0.005049 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009618 | | 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.005568 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.005159 | | 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | 0.005438 | | 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.005081 | | 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | 0.005444 | | 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006558 | | 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | 0.005059 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007387 | | 1 1 3 1 | 2 1 1 1 | 80 1 | (-) 80 | 0.005141 | | 1 1 3 1 | 8 1 1 1 | 86 1 | (-) 86 | -0.006397 | | 1 1 3 1 | 51 1 1 1 | 129 1 | (-) 129 | 0.005101 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.006981 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.013539 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.006347 | | 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | -0.014940 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.013908 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.005462 | | 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.006293 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.014925 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.017569 | | 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.009783 | | 1 1 3 1 | 37 41 1 1 | 115 41 | (-) 5475 | 0.005263 | | 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | 0.010176 | | 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.006038 | | 1 1 3 1 | 45 41 1 1 | 123 41 | (-) 5483 | 0.005274 | | 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | -0.005531 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.005762 | | 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007143 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.009076 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.007045 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.011756 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.006912 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.011707 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.012087 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.015255 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.005344 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.008099 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.009732 | | 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | 0.005109 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (+) 5726 | -0.005937 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007487 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.005516 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.006792 | | 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | 0.005051 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.006935 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.018100 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.005302 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.007507 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.011313 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | -0.005967 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.007830 | | 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | -0.005598 | | 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | -0.005094 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.004980 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.008453 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.010192 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.010058 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.012443 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.008039 | | 3 2 2 1 | 18 17 1 2 | 50 48 | (+) 27784 | 0.005671 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.007135 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.011614 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.015089 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.013174 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.005499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.004966 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4892 % Double Excitation Contribution (+/-): 0.3768 % / 1.1339 % ||T1||/||T2|| : 8.0741 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 | 79 | | 0.247477 | | 1 3 | 2 1 | 80 | | 0.789757 | | 1 3 | 4 1 | 82 | | 0.370109 | | 1 3 | 7 1 | 85 | | 0.296646 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.027826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.024583 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 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 0.3425546202 9.3213853823 2 0.3438936229 9.3578214996 3 0.4153598760 11.3025171711 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.921445681302473 @@ 4 2 -106.920106678590329 @@ 4 3 -106.848640425476916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2590 % Double Excitation Contribution : 4.7410 % ||T1||/||T2|| : 4.4825 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 | 64 | | 0.540332 | | 2 3 | 2 1 | 65 | | -0.367801 | | 3 2 | 1 1 | 33 | | 0.540331 | | 3 2 | 2 1 | 34 | | -0.367801 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 1 | 90 1 | 90 | -0.010384 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010315 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010316 | | 3 1 1 2 | 1 44 1 1 | 1 106 | 14071 | 0.010384 | | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.008804 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.009391 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.018576 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.009984 | | 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | -0.010484 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.011921 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.018108 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.021381 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.020527 | | 4 1 1 1 | 14 9 1 2 | 14 65 | 23986 | -0.008741 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.010206 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.011505 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.008857 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.010206 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.011566 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.012144 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.015650 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.024685 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.031534 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.028232 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.038503 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.012283 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.016833 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.024986 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013267 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015950 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.013032 | | 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | 0.009056 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.025812 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.009524 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.010043 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017007 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.009061 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.010934 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.010889 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.015926 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.017735 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.017469 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.008991 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.009697 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.015522 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.016887 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.014646 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.016018 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.013549 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020750 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.025980 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.022912 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.030754 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.009344 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.013012 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.019263 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.010096 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012628 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.009879 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.009367 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.010714 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.009336 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.011125 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.011733 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.020740 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013307 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.008801 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.015522 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.016888 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.015650 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.024686 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.031534 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.028232 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.038503 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.012283 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.016833 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.024986 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013267 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015950 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013032 | | 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | 0.009056 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.009367 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | -0.010714 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.009336 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.011125 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.011733 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.018108 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.021382 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.020527 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.025812 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.009524 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.010043 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.017007 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | -0.009061 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.010934 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.014646 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.016018 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.018576 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.009984 | | 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | -0.010484 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.010889 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.008991 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.009697 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.008804 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.009392 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.010206 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.011567 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.012144 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.013549 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020750 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.025980 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.022912 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.030754 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.009344 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.013012 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.019263 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.010096 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012628 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.009879 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.015926 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.017735 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.017469 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.020740 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.013307 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.008801 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.011921 | | 2 2 3 2 | 18 10 1 1 | 81 122 | 29411 | -0.008741 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.010206 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.011505 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.008857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.195201 Printed all double excitations greater than 0.008710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4886 % Double Excitation Contribution : 4.5114 % ||T1||/||T2|| : 4.6007 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 | 64 | | -0.542906 | | 2 3 | 2 1 | 65 | | 0.366275 | | 3 2 | 1 1 | 33 | | 0.542906 | | 3 2 | 2 1 | 34 | | -0.366274 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 1 | 90 1 | 90 | -0.010452 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010452 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010452 | | 3 1 1 2 | 1 44 1 1 | 1 106 | 14071 | -0.010452 | | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.008824 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.009403 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.018667 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.010037 | | 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | -0.010538 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.015388 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.019979 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.019445 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.010770 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.010247 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.011605 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.012193 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.013417 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.023219 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.030919 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.027728 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.038385 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.012181 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.016883 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.024961 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013260 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015940 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.013051 | | 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | 0.009051 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.025209 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.009265 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.009943 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016715 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.008915 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.010754 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.010541 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.015388 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.017377 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.017061 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.009443 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.015615 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.016974 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.014726 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.016095 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.013417 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020600 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.025915 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.022869 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.030844 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.009381 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.013113 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.019359 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.010159 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012721 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.009950 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.009355 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.010677 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.009313 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.011090 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.011688 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.020573 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013246 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.008841 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.015615 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.016974 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.013417 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.023219 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.030919 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.027728 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.038385 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.012181 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.016883 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.024961 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.013260 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015940 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013051 | | 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | -0.009051 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.009355 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.010677 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.009313 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.011090 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.011688 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.015388 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.019979 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.019445 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.025209 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.009265 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.009943 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016715 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.008915 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.010754 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.014726 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.016095 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.018667 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.010037 | | 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | 0.010538 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.010541 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.009443 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.008824 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.009403 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.010247 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.011605 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.012193 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.013417 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.020600 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.025915 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.022869 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.030844 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.009381 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.013113 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.019359 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.010159 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012721 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.009950 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.015388 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.017377 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.017061 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.020573 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013246 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.008841 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.010770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.195437 Printed all double excitations greater than 0.008496 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3853 % Double Excitation Contribution : 4.6147 % ||T1||/||T2|| : 4.5464 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 | 64 | | 0.406617 | | 2 3 | 2 1 | 65 | | 0.516717 | | 2 3 | 4 1 | 67 | | -0.200847 | | 3 2 | 1 1 | 33 | | 0.406650 | | 3 2 | 2 1 | 34 | | 0.516761 | | 3 2 | 4 1 | 36 | | -0.200864 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 2 1 1 | 90 2 | 224 | -0.009949 | | 1 2 3 1 | 49 2 1 1 | 127 2 | 261 | 0.009878 | | 3 1 1 2 | 2 9 1 1 | 2 71 | 9382 | 0.009877 | | 3 1 1 2 | 2 44 1 1 | 2 106 | 14072 | 0.009948 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.014853 | | 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | -0.008975 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.009599 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.011132 | | 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | -0.011544 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.012266 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.024916 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.029417 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.027995 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.010659 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.012442 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.013536 | | 4 1 1 1 | 8 11 1 2 | 8 67 | 24168 | 0.009329 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | -0.011050 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.008702 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.009403 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.011700 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.016358 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.023869 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.019616 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.029288 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.013973 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.018848 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.009994 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.011987 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.010468 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.036535 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.012495 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.015459 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.024004 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.012762 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.015307 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | 0.012243 | | 3 1 2 1 | 12 7 1 2 | 44 63 | 23828 | 0.008730 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.009573 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.021522 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.023884 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.023244 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.011282 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.010865 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.012850 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.013446 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.011653 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.011944 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.010017 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.012657 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.019538 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.014948 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.023178 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.011278 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.014341 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.009343 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.014306 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.015859 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.013730 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.015577 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.017458 | | 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | -0.010142 | | 2 1 3 1 | 30 6 1 2 | 93 62 | 23783 | -0.010343 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.029060 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.009951 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.011646 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.018618 | | 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.009767 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.012153 | | 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | 0.009236 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | -0.011633 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.012849 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.013445 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.011699 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.016357 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.023867 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.019614 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.029285 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.013972 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.018847 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.009993 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.011986 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.010467 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.014304 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.015858 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.013729 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.015575 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.017457 | | 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | -0.010141 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.024914 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.029414 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.027993 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.036532 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.012494 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.015457 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.024002 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.012761 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.015306 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | 0.012242 | | 4 2 1 2 | 1 9 2 1 | 17 121 | 29253 | 0.008729 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.011652 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.011943 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.014852 | | 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | -0.008974 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.009599 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.011131 | | 3 2 2 2 | 3 8 1 1 | 35 120 | 29177 | -0.010342 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.009572 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | -0.011049 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.011281 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.010865 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.008701 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.009403 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.010016 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.012655 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.019536 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.014946 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.023176 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.011277 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.014340 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.009342 | | 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | -0.011543 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.021520 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.023882 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.023242 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.029058 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.009951 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.011645 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.018616 | | 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.009766 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.012152 | | 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | 0.009235 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.012265 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | -0.011632 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.010658 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.012441 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.013535 | | 2 2 3 2 | 12 12 1 1 | 75 124 | 29593 | 0.009328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.195331 Printed all double excitations greater than 0.008593 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 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 0.3389782443 9.2240672457 2 0.3434092268 9.3446404117 3 0.4140496719 11.2668647044 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.925022057124878 @@ 4 2 -106.920591074672402 @@ 4 3 -106.849950629561008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5692 % Double Excitation Contribution (+/-): 0.3243 % / 1.1065 % ||T1||/||T2|| : 8.2999 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 | 64 | | 0.533314 | | 2 3 | 2 1 | 65 | | -0.381800 | | 3 2 | 1 1 | 33 | | 0.533313 | | 3 2 | 2 1 | 34 | | -0.381800 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 1 | 90 1 | (-) 90 | 0.005060 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005124 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005124 | | 3 1 1 2 | 1 44 1 1 | 1 106 | (-) 14071 | 0.005060 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.007738 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.009184 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.004954 | | 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | 0.005191 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007823 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.010318 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.009978 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.006070 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.005037 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.005708 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.005997 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.006518 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.011301 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.015108 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.013575 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.018860 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.006008 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.008308 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012296 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006541 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007877 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006430 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.013161 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.004818 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.005251 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008759 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.005693 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006361 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.004836 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.008246 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.004856 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.008276 | | 3 1 2 1 | 18 9 1 2 | 50 65 | (-) 24022 | -0.004939 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.006551 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.007681 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.007094 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.008357 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.006142 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.007246 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.006766 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.007931 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.005210 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.009173 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.009154 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.012275 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.008057 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.010878 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.012289 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.014999 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.005314 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.006413 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007687 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009450 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.004965 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | 0.005188 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006222 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | -0.004866 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.004909 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | 0.005621 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.004885 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.004944 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.005822 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.005062 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.006138 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.008227 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.010457 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005468 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006802 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.006551 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.007681 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.007094 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.008357 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.006518 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.011301 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.015108 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.013575 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.018860 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.006008 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.008308 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012296 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006541 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007877 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006430 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.004909 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | 0.005621 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.004885 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.004944 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.005822 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.005062 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.006138 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.007823 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.010318 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.009978 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.013161 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.004818 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.005251 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008759 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.005693 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.006142 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.007246 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.006766 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.007931 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.007738 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.009184 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | 0.004954 | | 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | 0.005191 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.009154 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.004836 | | 3 2 2 2 | 23 10 1 1 | 55 122 | (-) 29385 | -0.004939 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.008057 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.004856 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.005314 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007687 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.005468 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.005037 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.005708 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.005997 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.005210 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.009173 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.012275 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.010878 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.014999 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.006413 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009450 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | -0.004965 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006222 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | -0.004866 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.006361 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.008246 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.008276 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010457 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006802 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.006070 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.012289 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.008227 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.005188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.198564 Printed all double excitations greater than 0.004785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4913 % Double Excitation Contribution (+/-): 0.3383 % / 1.1704 % ||T1||/||T2|| : 8.0797 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 | 64 | | -0.549709 | | 2 3 | 2 1 | 65 | | 0.372855 | | 3 2 | 1 1 | 33 | | 0.549710 | | 3 2 | 2 1 | 34 | | -0.372856 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 1 | 90 1 | (-) 90 | 0.005242 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005242 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.005242 | | 3 1 1 2 | 1 44 1 1 | 1 106 | (-) 14071 | -0.005242 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.007967 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.009451 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | 0.005083 | | 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | 0.005335 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.005909 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.008978 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.010731 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.010260 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.005007 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.005825 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.005189 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.005882 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.006172 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007882 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.012456 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.015972 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.014306 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.019576 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.006251 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.008585 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012726 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006764 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008141 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006646 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.013070 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.005135 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008637 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.005596 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006442 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.004961 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.008169 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.005030 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.008263 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.006732 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.007906 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.007302 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.008599 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.006308 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.007457 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.006951 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008153 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.005458 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.005075 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.009579 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.009738 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.012747 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.008558 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.011266 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.012978 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.015459 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.005523 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.006591 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008064 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009707 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.005091 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | 0.005465 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006369 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | -0.004997 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | 0.005453 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.005657 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.004916 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.005956 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.008404 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.010211 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005544 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006611 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.006732 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.007906 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.007302 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.008599 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.007882 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.012456 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.015972 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.014306 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.019576 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.006251 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.008585 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012726 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.006764 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008141 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006646 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.005453 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.005657 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.004916 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.005956 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.008978 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.010731 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010260 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.013070 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.005135 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008636 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.005596 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.006308 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.007457 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.006951 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008153 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007967 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.009451 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | -0.005083 | | 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | -0.005335 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.005075 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.009738 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.004961 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.008558 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.005030 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.005523 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.008064 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005544 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.005189 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.005882 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.006172 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.005458 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.009579 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.012747 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.011266 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.015459 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.006591 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009707 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.005091 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006369 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.004997 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.006442 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.008169 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.008263 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.010211 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006611 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.005909 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.005007 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.005825 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.012978 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.008404 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.005465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.198486 Printed all double excitations greater than 0.004913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4699 % Double Excitation Contribution (+/-): 0.3774 % / 1.1527 % ||T1||/||T2|| : 8.0220 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 | 64 | | 0.433633 | | 2 3 | 2 1 | 65 | | 0.505452 | | 2 3 | 4 1 | 67 | | -0.207239 | | 3 2 | 1 1 | 33 | | 0.433714 | | 3 2 | 2 1 | 34 | | 0.505567 | | 3 2 | 4 1 | 36 | | -0.207280 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.006736 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.007887 | | 4 1 1 1 | 6 6 2 2 | 22 62 | (-) 23712 | -0.005439 | | 4 1 1 1 | 16 6 2 2 | 32 62 | (-) 23722 | 0.005653 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007517 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.010197 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.014356 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.012780 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.005449 | | 4 1 1 1 | 2 11 1 2 | 2 67 | (-) 24162 | -0.005213 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.006788 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.005007 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.005318 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.009935 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.012730 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.011029 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.015693 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007386 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.010091 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.005341 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.006393 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.005566 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017718 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.005917 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.007615 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.011655 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.006221 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007487 | | 3 1 2 1 | 11 7 1 2 | 43 63 | (-) 23827 | -0.005980 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.006613 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.008080 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.009689 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.011654 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.005778 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010291 | | 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.005369 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.005875 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.006801 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.006199 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.007138 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.005267 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.006183 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.005437 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.006365 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011434 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008244 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.009224 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.010422 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.008964 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.008664 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.010766 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.012462 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.005084 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.005939 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.006359 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007708 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.004998 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.006011 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.007032 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | 0.006497 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | -0.007787 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.005698 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.006739 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006468 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007641 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007130 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.008563 | | 2 1 3 1 | 23 6 1 2 | 86 62 | (-) 23776 | 0.004977 | | 2 1 3 1 | 30 6 1 2 | 93 62 | (-) 23783 | 0.005074 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011434 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014030 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.005761 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.007248 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.009005 | | 2 1 3 1 | 9 7 1 2 | 72 63 | (+) 23856 | 0.004977 | | 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | -0.005928 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.005874 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.006800 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.006198 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.007136 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.005317 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.009934 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.012728 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.011027 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.015691 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.007384 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.010089 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.005340 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.006392 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.005565 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.006009 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.007031 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | 0.006496 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.007785 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.005696 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.006738 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006467 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007639 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007128 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.008561 | | 4 2 1 2 | 12 8 2 1 | 28 120 | (-) 29170 | 0.004976 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.010194 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.014353 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.012777 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017713 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.005916 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.007613 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.011652 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.006220 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007485 | | 4 2 1 2 | 16 9 1 1 | 16 121 | (-) 29252 | -0.005979 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.005266 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.006182 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.005436 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.006364 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.006734 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.007886 | | 3 2 2 2 | 26 7 1 1 | 58 119 | (-) 29106 | -0.005438 | | 3 2 2 2 | 3 8 1 1 | 35 120 | (-) 29177 | 0.005073 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011432 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.006612 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.009222 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.009686 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.008962 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.005777 | | 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.005368 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.005083 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.006357 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.007246 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.005006 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.008242 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.010420 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.008663 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.012460 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.005938 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.007706 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.004997 | | 2 2 3 2 | 5 7 1 1 | 68 119 | (-) 29116 | 0.005651 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.008078 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.011652 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010289 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014026 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.005759 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.009003 | | 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | -0.005926 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007516 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.005448 | | 2 2 3 2 | 6 12 1 1 | 69 124 | (-) 29587 | -0.005212 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.006787 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.010764 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011431 | | 2 3 3 3 | 7 1 1 1 | 70 144 | (+) 31468 | -0.004976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.004948 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster RSTAR energy : -107.2640003014717109 Iter. 1: Coupled cluster CC3 energy : -107.2741656489522484 Iter. 2: Coupled cluster CC3 energy : -107.2736277379553371 Iter. 3: Coupled cluster CC3 energy : -107.2737230295900304 Iter. 4: Coupled cluster CC3 energy : -107.2737845665186143 Iter. 5: Coupled cluster CC3 energy : -107.2737881166609100 Iter. 6: Coupled cluster CC3 energy : -107.2737826662602458 Iter. 7: Coupled cluster CC3 energy : -107.2737831036543668 Iter. 8: Coupled cluster CC3 energy : -107.2737835584934771 Iter. 9: Coupled cluster CC3 energy : -107.2737834271901249 Iter. 10: Coupled cluster CC3 energy : -107.2737834639151515 Iter. 11: Coupled cluster CC3 energy : -107.2737834703981292 CC3 energy converged to within 0.10D-07 is -107.273783470398 Final 2-norm of the CC vector function: 6.52935235D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9656180119 Total RSTAR energy: -107.2640003015 Total CC3 energy: -107.2737834704 +--------------------------------------------+ ! 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: 37954 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= 0.357719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2786928777 7.5836189729 2 0.3419680952 9.3054252271 3 0.3548743756 9.6566229797 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.995090592652062 @@ 1 2 -106.931815375160028 @@ 1 3 -106.918909094836181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3768 % Double Excitation Contribution : 8.6232 % ||T1||/||T2|| : 3.2553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.768489 | | 1 1 | 2 2 | 58 | | -0.202365 | | 1 1 | 3 2 | 59 | | -0.449153 | | 1 1 | 6 2 | 62 | | 0.194273 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.062680 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.063916 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.062680 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.063916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.191182 Printed all double excitations greater than 0.058730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4370 % Double Excitation Contribution : 7.5630 % ||T1||/||T2|| : 3.4960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | -0.531809 | | 2 2 | 2 1 | 114 | | 0.363011 | | 3 3 | 1 1 | 144 | | 0.531809 | | 3 3 | 2 1 | 145 | | -0.363011 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | 0.011207 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | 0.011618 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.012963 | | 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.012367 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | -0.013433 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.025896 | | 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | 0.015291 | | 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | -0.012046 | | 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | -0.024854 | | 2 1 2 1 | 2 10 1 2 | 114 66 | 6507 | 0.015358 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | 0.020188 | | 2 1 2 1 | 2 13 1 2 | 114 69 | 6510 | -0.012602 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.020130 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.013805 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.022017 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.013747 | | 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | 0.011231 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | -0.011207 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.011618 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.012963 | | 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | -0.012367 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.013433 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.025896 | | 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | -0.015291 | | 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.012046 | | 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | 0.024854 | | 3 1 3 1 | 2 10 1 2 | 145 66 | 10506 | -0.015358 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.020188 | | 3 1 3 1 | 2 13 1 2 | 145 69 | 10509 | 0.012602 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.020130 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.013805 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.022017 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.013747 | | 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | -0.011231 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | 0.023430 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.052485 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.051729 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.044954 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | 0.049903 | | 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.016535 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | -0.019297 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.028596 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | -0.014396 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.016661 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.012629 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | 0.024968 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.038874 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.036427 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.033698 | | 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | 0.013607 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.019597 | | 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | 0.011436 | | 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | 0.012162 | | 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | -0.019045 | | 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.015462 | | 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.011753 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.019594 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.035402 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.030338 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | 0.040292 | | 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | -0.012100 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | -0.015638 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.022407 | | 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | -0.011122 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.013364 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.019594 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.017820 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.016701 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.025571 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.015111 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.035402 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.017820 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.030338 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.016701 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.040292 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.025571 | | 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | 0.012100 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.015638 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.022407 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.015111 | | 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.011122 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.013364 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.023430 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.052485 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.051729 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.044954 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.049903 | | 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.016535 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.019297 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.028596 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.014396 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.016661 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.012629 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.024968 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.038874 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.036427 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.033698 | | 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | -0.013607 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.019597 | | 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | -0.011436 | | 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | -0.012162 | | 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | 0.019045 | | 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.015462 | | 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.011753 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.011054 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.011054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.192288 Printed all double excitations greater than 0.011000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4520 % Double Excitation Contribution : 8.5480 % ||T1||/||T2|| : 3.2709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.255566 | | 2 2 | 1 1 | 113 | | 0.553713 | | 2 2 | 2 1 | 114 | | -0.292721 | | 3 3 | 1 1 | 144 | | 0.553713 | | 3 3 | 2 1 | 145 | | -0.292721 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.017874 | | 1 1 1 1 | 10 2 2 2 | 66 58 | 2203 | 0.015474 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.013716 | | 1 1 1 1 | 16 2 2 2 | 72 58 | 2614 | 0.012588 | | 1 1 1 1 | 18 2 2 2 | 74 58 | 2759 | 0.014737 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.011920 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.013387 | | 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | -0.012710 | | 2 1 2 1 | 2 2 1 2 | 114 58 | 6499 | 0.012597 | | 2 1 2 1 | 3 2 1 2 | 115 58 | 6613 | 0.019338 | | 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | -0.015749 | | 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.021199 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.011977 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | 0.023491 | | 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.013353 | | 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | 0.025440 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.020631 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.020660 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.022831 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.011920 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.013387 | | 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | -0.012710 | | 3 1 3 1 | 2 2 1 2 | 145 58 | 10498 | 0.012597 | | 3 1 3 1 | 3 2 1 2 | 146 58 | 10643 | 0.019338 | | 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | -0.015749 | | 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.021199 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.011977 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.023491 | | 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.013353 | | 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | 0.025440 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.020631 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.020660 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.022831 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.024816 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.052076 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.051887 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | -0.044730 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.050977 | | 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | 0.016507 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.020203 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.029351 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.014801 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.017097 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.013170 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.020858 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.029952 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.027862 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.025704 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.015107 | | 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.045909 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.047339 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.046043 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | -0.038923 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.042591 | | 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | 0.013223 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.016170 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.023048 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.013441 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.047339 | | 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.037615 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.025934 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.024249 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.020866 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.046043 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.025934 | | 3 2 3 2 | 3 3 1 1 | 146 115 | 10700 | -0.011827 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.038923 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.024249 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.042591 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.020866 | | 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | 0.013223 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.016170 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.023048 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.013441 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.024816 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.052076 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.051887 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.044730 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.050977 | | 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.016507 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.020203 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.029351 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.014801 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.017097 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.013170 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.020858 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.029952 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.027862 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.025704 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.015107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.191261 Printed all double excitations greater than 0.011695 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= 0.354874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278701 7.583828 2 0.341969 9.305460 3 0.354881 9.656794 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.918902807965139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3865 % Double Excitation Contribution : 8.6135 % ||T1||/||T2|| : 3.2572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.768539 | | 1 1 | 2 2 | 58 | | -0.202378 | | 1 1 | 3 2 | 59 | | -0.449170 | | 1 1 | 6 2 | 62 | | 0.194276 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.062626 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.063886 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.062626 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.063886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.191193 Printed all double excitations greater than 0.058698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4429 % Double Excitation Contribution : 7.5571 % ||T1||/||T2|| : 3.4975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | -0.531845 | | 2 2 | 2 1 | 114 | | 0.363002 | | 3 3 | 1 1 | 144 | | 0.531845 | | 3 3 | 2 1 | 145 | | -0.363002 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | 0.011204 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | 0.011615 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.012960 | | 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.012365 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | -0.013424 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.025877 | | 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | 0.015280 | | 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | -0.012038 | | 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | -0.024842 | | 2 1 2 1 | 2 10 1 2 | 114 66 | 6507 | 0.015351 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | 0.020179 | | 2 1 2 1 | 2 13 1 2 | 114 69 | 6510 | -0.012596 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.020124 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.013801 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.022012 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.013744 | | 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | 0.011229 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | -0.011204 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.011615 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.012960 | | 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | -0.012365 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.013424 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.025877 | | 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | -0.015280 | | 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.012038 | | 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | 0.024842 | | 3 1 3 1 | 2 10 1 2 | 145 66 | 10506 | -0.015351 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.020179 | | 3 1 3 1 | 2 13 1 2 | 145 69 | 10509 | 0.012596 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.020124 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.013801 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.022012 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.013744 | | 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | -0.011229 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | 0.023411 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.052447 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.051700 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.044931 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | 0.049887 | | 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.016531 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | -0.019293 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.028592 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | -0.014395 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.016660 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.012630 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | 0.024952 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.038859 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.036411 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.033689 | | 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | 0.013603 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.019593 | | 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | 0.011434 | | 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | 0.012160 | | 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | -0.019044 | | 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.015462 | | 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.011753 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.019579 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.035377 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.030319 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | 0.040277 | | 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | -0.012096 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | -0.015634 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.022402 | | 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | -0.011121 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.013363 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.019579 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.017807 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.016690 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.025562 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.015108 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.035377 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.017807 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.030319 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.016690 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.040277 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.025562 | | 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | 0.012096 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.015634 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.022402 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.015108 | | 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.011121 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.013363 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.023411 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.052447 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.051700 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.044931 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.049887 | | 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.016531 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.019293 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.028592 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.014395 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.016660 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.012630 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.024952 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.038859 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.036411 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.033689 | | 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | -0.013603 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.019593 | | 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | -0.011434 | | 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | -0.012160 | | 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | 0.019044 | | 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.015462 | | 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.011753 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.011053 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.011053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.192294 Printed all double excitations greater than 0.010996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4607 % Double Excitation Contribution : 8.5393 % ||T1||/||T2|| : 3.2727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.255585 | | 2 2 | 1 1 | 113 | | 0.553742 | | 2 2 | 2 1 | 114 | | -0.292730 | | 3 3 | 1 1 | 144 | | 0.553742 | | 3 3 | 2 1 | 145 | | -0.292730 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.017862 | | 1 1 1 1 | 10 2 2 2 | 66 58 | 2203 | 0.015465 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.013710 | | 1 1 1 1 | 16 2 2 2 | 72 58 | 2614 | 0.012584 | | 1 1 1 1 | 18 2 2 2 | 74 58 | 2759 | 0.014733 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.011917 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.013383 | | 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | -0.012709 | | 2 1 2 1 | 2 2 1 2 | 114 58 | 6499 | 0.012584 | | 2 1 2 1 | 3 2 1 2 | 115 58 | 6613 | 0.019322 | | 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | -0.015737 | | 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | -0.021189 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.011967 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | 0.023471 | | 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.013343 | | 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | 0.025426 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.020621 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.020653 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.022825 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.011917 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.013383 | | 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | -0.012709 | | 3 1 3 1 | 2 2 1 2 | 145 58 | 10498 | 0.012584 | | 3 1 3 1 | 3 2 1 2 | 146 58 | 10643 | 0.019322 | | 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | -0.015737 | | 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | -0.021189 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.011967 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.023471 | | 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.013343 | | 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | 0.025426 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.020621 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.020653 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.022825 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.024794 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.052036 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.051852 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | -0.044704 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.050960 | | 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | 0.016503 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.020199 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.029346 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.014799 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.017096 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.013171 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.020843 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.029935 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.027846 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.025696 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.015105 | | 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.045863 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.047296 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.046008 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | -0.038897 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.042573 | | 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | 0.013218 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.016165 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.023043 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.013440 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.047296 | | 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.037583 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.025915 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.024234 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.020858 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.046008 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.025915 | | 3 2 3 2 | 3 3 1 1 | 146 115 | 10700 | -0.011819 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.038897 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.024234 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.042573 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.020858 | | 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | 0.013218 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.016165 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.023043 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.013440 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.024794 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.052036 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.051852 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.044704 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.050960 | | 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.016503 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.020199 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.029346 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.014799 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.017096 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.013171 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.020843 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.029935 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.027846 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.025696 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.015105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.191270 Printed all double excitations greater than 0.011689 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= 0.341969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278722 7.584421 2 0.341969 9.305453 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.931814336359565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4303 % Double Excitation Contribution : 8.5697 % ||T1||/||T2|| : 3.2664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.768733 | | 1 1 | 2 2 | 58 | | -0.202425 | | 1 1 | 3 2 | 59 | | -0.449266 | | 1 1 | 6 2 | 62 | | 0.194313 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.062346 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.063745 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.062346 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.063745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.191238 Printed all double excitations greater than 0.058548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4691 % Double Excitation Contribution : 7.5309 % ||T1||/||T2|| : 3.5041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | -0.531953 | | 2 2 | 2 1 | 114 | | 0.363018 | | 3 3 | 1 1 | 144 | | 0.531953 | | 3 3 | 2 1 | 145 | | -0.363018 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | 0.011195 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | 0.011610 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.012957 | | 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.012371 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | -0.013368 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.025779 | | 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | 0.015224 | | 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | -0.012002 | | 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | -0.024779 | | 2 1 2 1 | 2 10 1 2 | 114 66 | 6507 | 0.015313 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | 0.020140 | | 2 1 2 1 | 2 13 1 2 | 114 69 | 6510 | -0.012573 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.020102 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.013785 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.021999 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.013733 | | 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | 0.011227 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | -0.011195 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.011610 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.012957 | | 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | -0.012371 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.013368 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.025779 | | 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | -0.015224 | | 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.012002 | | 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | 0.024779 | | 3 1 3 1 | 2 10 1 2 | 145 66 | 10506 | -0.015313 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.020140 | | 3 1 3 1 | 2 13 1 2 | 145 69 | 10509 | 0.012573 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.020102 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.013785 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.021999 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.013733 | | 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | -0.011227 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | 0.023325 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.052278 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.051566 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.044826 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | 0.049823 | | 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.016507 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | -0.019284 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.028581 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | -0.014395 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.016664 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.012639 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | 0.024884 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.038768 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.036340 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.033648 | | 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | 0.013584 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.019583 | | 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | 0.011434 | | 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | 0.012144 | | 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | -0.019015 | | 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.015454 | | 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.011745 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.019496 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.035250 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.030225 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | 0.040203 | | 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | -0.012073 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | -0.015623 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.022388 | | 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | -0.011120 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.013365 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.019496 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.017744 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.016644 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.025514 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.015095 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.035250 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.017744 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.030225 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.016644 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.040203 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.025514 | | 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | 0.012073 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.015623 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.022388 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.015095 | | 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.011120 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.013365 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.023325 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.052278 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.051566 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.044826 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.049823 | | 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.016507 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.019284 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.028581 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.014395 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.016664 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.012639 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.024884 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.038768 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.036340 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.033648 | | 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | -0.013584 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.019583 | | 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | -0.011434 | | 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | -0.012144 | | 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | 0.019015 | | 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.015454 | | 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.011745 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.011053 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.011053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.192322 Printed all double excitations greater than 0.010977 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278857 7.588076 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278857 7.588086 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.994926449207185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6306 % Double Excitation Contribution : 8.3694 % ||T1||/||T2|| : 3.3088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.769468 | | 1 1 | 2 2 | 58 | | -0.202883 | | 1 1 | 3 2 | 59 | | -0.449670 | | 1 1 | 6 2 | 62 | | 0.194485 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.061074 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.063073 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.061074 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.063073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.191448 Printed all double excitations greater than 0.057860 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 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= 0.338979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2773740993 7.5477331850 2 0.3337290914 9.0812305288 3 0.3391475963 9.2286755467 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.996409371132685 @@ 1 2 -106.940054378972306 @@ 1 3 -106.934635874102355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5732 % Double Excitation Contribution (+/-): 1.2003 % / 2.2265 % ||T1||/||T2|| : 5.3086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.782390 | | 1 1 | 2 2 | 58 | | -0.213644 | | 1 1 | 3 2 | 59 | | -0.461120 | | 1 1 | 6 2 | 62 | | 0.202320 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007779 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.008471 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.008887 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.009744 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.009881 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.011161 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.011770 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.022433 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.010836 | | 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.021922 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.019569 | | 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | -0.008802 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.019942 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.021079 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.012772 | | 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.010990 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.012729 | | 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | -0.012241 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.011210 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.011876 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.011967 | | 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | 0.008252 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.015864 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.017480 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.024826 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.027554 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.028657 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.031759 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.025837 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.028873 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.027886 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.032454 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.010089 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.011076 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.008491 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.009617 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.015042 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.017565 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.008615 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.009205 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.012135 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.008427 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.008755 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.008834 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.010061 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.014144 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.016185 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.015910 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.017988 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.015357 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.017461 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.015795 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.018652 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.008901 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.010433 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.008085 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.007732 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.015864 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.017480 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.024826 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.027554 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.028657 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.031759 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.025837 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.028873 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.027886 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.032454 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.010089 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.011076 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.008491 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.009617 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.015042 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.017565 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.008615 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.009205 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.012135 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.008427 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.008755 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.008834 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.010061 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.014144 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.016185 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.015910 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.017988 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.015357 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.017461 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.015795 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.018652 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.008901 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.010433 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.008085 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.007732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.196543 Printed all double excitations greater than 0.007405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6651 % Double Excitation Contribution (+/-): 0.9869 % / 1.3480 % ||T1||/||T2|| : 6.4675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.510477 | | 2 2 | 2 1 | 114 | | -0.385624 | | 2 2 | 3 1 | 115 | | -0.198453 | | 3 3 | 1 1 | 144 | | 0.510477 | | 3 3 | 2 1 | 145 | | -0.385624 | | 3 3 | 3 1 | 146 | | -0.198453 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.006254 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.011473 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.011735 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.007862 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.007222 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | 0.010832 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | -0.011663 | | 2 1 2 1 | 2 10 1 2 | 114 66 | (+) 6507 | -0.007298 | | 2 1 2 1 | 2 10 1 2 | 114 66 | (-) 6507 | 0.007877 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.008568 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.009462 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.006421 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.008629 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.009529 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006614 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007149 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.009243 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.010450 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.006354 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007191 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.006254 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.011473 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.011735 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.007862 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.007222 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | 0.010832 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | -0.011663 | | 3 1 3 1 | 2 10 1 2 | 145 66 | (+) 10506 | -0.007298 | | 3 1 3 1 | 2 10 1 2 | 145 66 | (-) 10506 | 0.007877 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.008568 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.009462 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | -0.006421 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.008629 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.009529 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006614 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007149 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.009243 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.010450 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006354 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007191 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009594 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.018098 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.016039 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.022420 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.007047 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.009227 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013382 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006838 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.008007 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.009770 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009471 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.015543 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009846 | | 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.006189 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.006464 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.019211 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.021568 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008616 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.020513 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.016034 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.017293 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.013875 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.017758 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.018762 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.006326 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.007364 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.009162 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.010549 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.006326 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.021568 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008616 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021620 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.016538 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.008556 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.015505 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.008181 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.013052 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.012843 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006939 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007724 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.020513 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.016034 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.016538 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.008556 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.011159 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.008316 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.006785 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.017293 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.013875 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.015505 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.008181 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.008316 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.009442 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.017758 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.018762 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.013052 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.012843 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.006785 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.006326 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.007364 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.009162 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.010549 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006939 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007724 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.006326 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009594 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.018098 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.016039 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.022420 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | 0.007047 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.009227 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.013382 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006838 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008007 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.009770 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.009471 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.015543 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009846 | | 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.006189 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.006464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.197651 Printed all double excitations greater than 0.006112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4895 % Double Excitation Contribution (+/-): 0.6078 % / 1.9027 % ||T1||/||T2|| : 6.2316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.532310 | | 2 2 | 2 1 | 114 | | -0.378773 | | 3 3 | 1 1 | 144 | | -0.532310 | | 3 3 | 2 1 | 145 | | 0.378773 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.006470 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.006665 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.011626 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.012834 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.007109 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.007870 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | 0.011108 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | -0.012365 | | 2 1 2 1 | 2 10 1 2 | 114 66 | (+) 6507 | -0.006912 | | 2 1 2 1 | 2 10 1 2 | 114 66 | (-) 6507 | 0.007987 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.008899 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.010051 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.006536 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.008879 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.010051 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007193 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.009527 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.010994 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007173 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.006470 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.006665 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.011626 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.012834 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | 0.007109 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.007870 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | -0.011108 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | 0.012365 | | 3 1 3 1 | 2 10 1 2 | 145 66 | (+) 10506 | 0.006912 | | 3 1 3 1 | 2 10 1 2 | 145 66 | (-) 10506 | -0.007987 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.008899 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.010051 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | 0.006536 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008879 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.010051 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007193 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.009527 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.010994 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.007173 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.010506 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.019475 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.017144 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.023725 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.007439 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.009701 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.014072 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.007178 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.008393 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.006350 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.010157 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009704 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.015700 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009838 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.021401 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.008800 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.023869 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.015961 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.023018 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.013522 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.019668 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.017716 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.020931 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | 0.006713 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.006609 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.007735 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.009438 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.011318 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.006614 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.008800 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.023869 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.023154 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.008173 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.017683 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.007727 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.016641 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.011583 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.014551 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006645 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.008060 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.015961 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.023018 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.008173 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.017683 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.011337 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | 0.008627 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.006958 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.013522 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.019668 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.007727 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.016641 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | 0.008627 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | -0.009735 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.017716 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.020931 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.011583 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.014551 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.006958 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.006713 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.006609 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.007735 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.009438 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.011318 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.006645 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.008060 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.006614 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.010506 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.019475 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.017144 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023725 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.007439 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.009701 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.014072 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.007178 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008393 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006350 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.010157 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.009704 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015700 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.197474 Printed all double excitations greater than 0.006338 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= 0.339148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277376 7.547790 2 0.333730 9.081269 3 0.339149 9.228715 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.934634440090250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5732 % Double Excitation Contribution (+/-): 1.2003 % / 2.2265 % ||T1||/||T2|| : 5.3086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.782390 | | 1 1 | 2 2 | 58 | | -0.213644 | | 1 1 | 3 2 | 59 | | -0.461120 | | 1 1 | 6 2 | 62 | | 0.202320 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007779 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.008471 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.008887 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.009744 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.009881 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.011161 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.011770 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.022433 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.010836 | | 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.021922 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.019569 | | 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | -0.008802 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.019942 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.021079 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.012772 | | 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.010990 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.012729 | | 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | -0.012241 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.011210 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.011876 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.011967 | | 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | 0.008252 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.015864 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.017480 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.024826 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.027554 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.028657 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.031759 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.025837 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.028873 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.027886 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.032454 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.010089 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.011076 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.008491 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.009617 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.015042 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.017565 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.008615 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.009205 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.012135 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.008427 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.008755 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.008834 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.010061 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.014144 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.016185 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.015910 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.017988 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.015357 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.017461 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.015795 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.018652 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.008901 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.010433 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.008085 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.007732 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.015864 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.017480 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.024826 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.027554 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.028657 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.031759 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.025837 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.028873 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.027886 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.032454 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.010089 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.011076 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.008491 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.009617 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.015042 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.017565 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.008615 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.009205 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.012135 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.008427 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.008755 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.008834 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.010061 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.014144 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.016185 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.015910 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.017988 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.015357 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.017461 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.015795 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.018652 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.008901 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.010433 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.008085 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.007732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.196543 Printed all double excitations greater than 0.007405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6651 % Double Excitation Contribution (+/-): 0.9869 % / 1.3480 % ||T1||/||T2|| : 6.4675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.510477 | | 2 2 | 2 1 | 114 | | -0.385624 | | 2 2 | 3 1 | 115 | | -0.198453 | | 3 3 | 1 1 | 144 | | 0.510477 | | 3 3 | 2 1 | 145 | | -0.385624 | | 3 3 | 3 1 | 146 | | -0.198453 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.006254 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.011473 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.011735 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.007862 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.007222 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | 0.010832 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | -0.011663 | | 2 1 2 1 | 2 10 1 2 | 114 66 | (+) 6507 | -0.007298 | | 2 1 2 1 | 2 10 1 2 | 114 66 | (-) 6507 | 0.007877 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.008568 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.009462 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.006421 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.008629 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.009529 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006614 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007149 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.009243 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.010450 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.006354 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007191 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.006254 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.011473 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.011735 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.007862 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.007222 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | 0.010832 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | -0.011663 | | 3 1 3 1 | 2 10 1 2 | 145 66 | (+) 10506 | -0.007298 | | 3 1 3 1 | 2 10 1 2 | 145 66 | (-) 10506 | 0.007877 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.008568 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.009462 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | -0.006421 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.008629 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.009529 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006614 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007149 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.009243 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.010450 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006354 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007191 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009594 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.018098 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.016039 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.022420 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.007047 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.009227 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013382 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006838 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.008007 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.009770 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009471 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.015543 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009846 | | 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.006189 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.006464 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.019211 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.021568 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008616 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.020513 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.016034 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.017293 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.013875 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.017758 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.018762 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.006326 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.007364 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.009162 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.010549 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.006326 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.021568 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008616 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021620 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.016538 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.008556 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.015505 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.008181 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.013052 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.012843 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006939 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007724 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.020513 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.016034 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.016538 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.008556 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.011159 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.008316 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.006785 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.017293 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.013875 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.015505 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.008181 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.008316 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.009442 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.017758 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.018762 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.013052 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.012843 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.006785 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.006326 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.007364 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.009162 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.010549 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006939 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007724 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.006326 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009594 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.018098 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.016039 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.022420 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | 0.007047 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.009227 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.013382 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006838 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008007 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.009770 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.009471 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.015543 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009846 | | 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.006189 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.006464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.197651 Printed all double excitations greater than 0.006112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4895 % Double Excitation Contribution (+/-): 0.6078 % / 1.9027 % ||T1||/||T2|| : 6.2316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.532310 | | 2 2 | 2 1 | 114 | | -0.378773 | | 3 3 | 1 1 | 144 | | -0.532310 | | 3 3 | 2 1 | 145 | | 0.378773 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.006470 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.006665 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.011626 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.012834 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.007109 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.007870 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | 0.011108 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | -0.012365 | | 2 1 2 1 | 2 10 1 2 | 114 66 | (+) 6507 | -0.006912 | | 2 1 2 1 | 2 10 1 2 | 114 66 | (-) 6507 | 0.007987 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.008899 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.010051 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.006536 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.008879 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.010051 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007193 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.009527 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.010994 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007173 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.006470 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.006665 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.011626 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.012834 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | 0.007109 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.007870 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | -0.011108 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | 0.012365 | | 3 1 3 1 | 2 10 1 2 | 145 66 | (+) 10506 | 0.006912 | | 3 1 3 1 | 2 10 1 2 | 145 66 | (-) 10506 | -0.007987 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.008899 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.010051 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | 0.006536 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008879 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.010051 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007193 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.009527 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.010994 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.007173 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.010506 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.019475 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.017144 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.023725 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.007439 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.009701 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.014072 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.007178 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.008393 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.006350 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.010157 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009704 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.015700 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009838 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.021401 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.008800 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.023869 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.015961 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.023018 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.013522 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.019668 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.017716 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.020931 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | 0.006713 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.006609 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.007735 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.009438 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.011318 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.006614 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.008800 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.023869 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.023154 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.008173 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.017683 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.007727 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.016641 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.011583 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.014551 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006645 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.008060 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.015961 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.023018 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.008173 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.017683 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.011337 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | 0.008627 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.006958 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.013522 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.019668 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.007727 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.016641 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | 0.008627 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | -0.009735 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.017716 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.020931 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.011583 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.014551 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.006958 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.006713 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.006609 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.007735 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.009438 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.011318 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.006645 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.008060 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.006614 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.010506 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.019475 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.017144 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023725 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.007439 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.009701 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.014072 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.007178 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008393 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006350 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.010157 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.009704 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015700 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.197474 Printed all double excitations greater than 0.006338 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= 0.333730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277393 7.548235 2 0.333729 9.081237 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.940054150772070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5814 % Double Excitation Contribution (+/-): 1.1971 % / 2.2216 % ||T1||/||T2|| : 5.3152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.782437 | | 1 1 | 2 2 | 58 | | -0.213630 | | 1 1 | 3 2 | 59 | | -0.461131 | | 1 1 | 6 2 | 62 | | 0.202326 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007774 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.008464 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.008881 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.009738 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.009876 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.011157 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.011749 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.022391 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.010819 | | 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.021898 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.019550 | | 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | -0.008793 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.019928 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.021069 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.012766 | | 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.010990 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.012711 | | 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | -0.012229 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.011199 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.011868 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.011963 | | 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | 0.008248 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.015825 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.017440 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.024772 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.027498 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.028604 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.031704 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.025794 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.028829 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.027857 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.032423 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.010079 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.011067 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.008486 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.009611 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.015034 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.017557 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.008613 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.009204 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.012133 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.008413 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.008746 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.008815 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.010040 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.014116 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.016156 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.015884 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.017961 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.015334 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.017436 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.015780 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.018636 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.008897 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.010428 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.008076 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.007726 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.015825 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.017440 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.024772 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.027498 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.028604 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.031704 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.025794 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.028829 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.027857 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.032423 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.010079 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.011067 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.008486 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.009611 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.015034 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.017557 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.008613 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.009204 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.012133 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.008413 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.008746 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.008815 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.010040 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.014116 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.016156 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.015884 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.017961 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.015334 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.017436 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.015780 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.018636 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.008897 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.010428 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.008076 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.007726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.196552 Printed all double excitations greater than 0.007396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6688 % Double Excitation Contribution (+/-): 0.9850 % / 1.3463 % ||T1||/||T2|| : 6.4727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.510502 | | 2 2 | 2 1 | 114 | | -0.385625 | | 2 2 | 3 1 | 115 | | -0.198452 | | 3 3 | 1 1 | 144 | | 0.510502 | | 3 3 | 2 1 | 145 | | -0.385625 | | 3 3 | 3 1 | 146 | | -0.198452 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.006243 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.011454 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.011717 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.007852 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.007214 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | 0.010819 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | -0.011650 | | 2 1 2 1 | 2 10 1 2 | 114 66 | (+) 6507 | -0.007292 | | 2 1 2 1 | 2 10 1 2 | 114 66 | (-) 6507 | 0.007871 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.008559 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.009454 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.006417 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.008623 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.009524 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006610 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007146 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.009238 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.010446 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.006351 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007190 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.006243 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.011454 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.011717 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.007852 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.007214 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | 0.010819 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | -0.011650 | | 3 1 3 1 | 2 10 1 2 | 145 66 | (+) 10506 | -0.007292 | | 3 1 3 1 | 2 10 1 2 | 145 66 | (-) 10506 | 0.007871 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.008559 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.009454 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | -0.006417 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.008623 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.009524 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006610 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007146 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.009238 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.010446 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006351 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007190 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009580 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.018073 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.016022 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.022407 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.007043 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.009223 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013378 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006837 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.008006 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.009760 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009464 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.015535 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009845 | | 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.006189 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.006461 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.019173 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.021533 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008601 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.020483 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.016010 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.017273 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.013859 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.017744 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.018749 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.006322 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.007361 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.009160 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.010547 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.006326 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.021533 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008601 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021591 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.016520 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.008545 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.015490 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.008173 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.013044 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.012835 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006938 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007723 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.020483 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.016010 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.016520 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.008545 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.011151 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.008311 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | 0.006782 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.017273 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.013859 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.015490 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.008173 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.008311 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.009435 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.017744 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.018749 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.013044 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.012835 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | 0.006782 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.006322 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.007361 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.009160 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.010547 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006938 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007723 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.006326 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009580 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.018073 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.016022 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.022407 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | 0.007043 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.009223 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.013378 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006837 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008006 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.009760 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.009464 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.015535 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009845 | | 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.006189 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.006461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.197655 Printed all double excitations greater than 0.006107 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277491 7.550916 Converged root to diff. -0.000099 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.996292394306707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6678 % Double Excitation Contribution (+/-): 1.1592 % / 2.1731 % ||T1||/||T2|| : 5.3861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.782683 | | 1 1 | 2 2 | 58 | | -0.213838 | | 1 1 | 3 2 | 59 | | -0.461292 | | 1 1 | 6 2 | 62 | | 0.202401 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007753 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.008414 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.008840 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.009713 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.009857 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.011170 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.011544 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.022029 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.010682 | | 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.021662 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.019385 | | 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | -0.008730 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.019829 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.021006 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.012743 | | 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.011020 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.012508 | | 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | -0.012104 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.011107 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.011812 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.011929 | | 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | 0.008231 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.015355 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.017004 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.024132 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.026904 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.027991 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.031119 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.025301 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.028368 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.027534 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.032107 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | 0.009953 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | 0.010951 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.008457 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.009586 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.014960 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.017488 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.007365 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.008601 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.009201 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.012128 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.008280 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.008676 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.008556 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.009801 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.013763 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.015831 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.015548 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.017640 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.015059 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.017184 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.015602 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.018462 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.008853 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.010387 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.007981 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.007661 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.015355 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.017004 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.024132 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.026904 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.027991 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.031119 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.025301 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.028368 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.027534 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.032107 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | 0.009953 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | 0.010951 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.008457 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.009586 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.014960 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.017488 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.007365 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.008601 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.009201 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.012128 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.008280 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.008676 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.008556 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.009801 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.013763 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.015831 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.015548 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.017640 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.015059 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.017184 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.015602 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.018462 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.008853 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.010387 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.007981 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.007661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.196640 Printed all double excitations greater than 0.007302 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 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= 0.358447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2769315750 7.5356914871 2 0.3457901006 9.4094272822 3 0.3575663866 9.7298763264 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.996851895400809 @@ 2 2 -106.927993369845026 @@ 2 3 -106.916217083794891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7030 % Double Excitation Contribution : 8.2970 % ||T1||/||T2|| : 3.3245 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 | 63 | | 0.772850 | | 1 2 | 2 1 | 64 | | -0.207306 | | 1 2 | 3 1 | 65 | | -0.443664 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.057750 | | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.067867 | | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | -0.062452 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.071802 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.059747 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.060158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9281 Printed all single excitations greater than 0.191523 Printed all double excitations greater than 0.057609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8819 % Double Excitation Contribution : 8.1181 % ||T1||/||T2|| : 3.3643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.747440 | | 2 1 | 2 2 | 33 | | -0.513756 | | 2 1 | 3 2 | 34 | | -0.221170 | | 2 1 | 4 2 | 35 | | 0.195399 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.061011 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.062255 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.060019 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.061397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.191710 Printed all double excitations greater than 0.056984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1752 % Double Excitation Contribution : 7.8248 % ||T1||/||T2|| : 3.4322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 64 | | 0.795027 | | 1 2 | 4 1 | 66 | | 0.347423 | | 1 2 | 7 1 | 69 | | 0.265233 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.070373 | | 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | -0.056755 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.073763 | | 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | 0.061185 | | 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.061585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9188 Printed all single excitations greater than 0.192016 Printed all double excitations greater than 0.055946 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= 0.357566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276934 7.535749 2 0.345788 9.409379 3 0.357567 9.729888 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.916216655250636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7053 % Double Excitation Contribution : 8.2947 % ||T1||/||T2|| : 3.3250 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 | 63 | | 0.772859 | | 1 2 | 2 1 | 64 | | -0.207312 | | 1 2 | 3 1 | 65 | | -0.443677 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.057733 | | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.067850 | | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | -0.062440 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.071793 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.059731 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.060148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9281 Printed all single excitations greater than 0.191526 Printed all double excitations greater than 0.057601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8819 % Double Excitation Contribution : 8.1181 % ||T1||/||T2|| : 3.3643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.747441 | | 2 1 | 2 2 | 33 | | -0.513756 | | 2 1 | 3 2 | 34 | | -0.221171 | | 2 1 | 4 2 | 35 | | 0.195398 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.061011 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.062255 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.060019 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.061397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.191710 Printed all double excitations greater than 0.056984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1776 % Double Excitation Contribution : 7.8224 % ||T1||/||T2|| : 3.4328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 64 | | 0.795022 | | 1 2 | 4 1 | 66 | | 0.347437 | | 1 2 | 7 1 | 69 | | 0.265254 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.070356 | | 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | -0.056743 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.073756 | | 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | 0.061170 | | 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.061577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9188 Printed all single excitations greater than 0.192018 Printed all double excitations greater than 0.055937 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= 0.345788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276941 7.535961 2 0.345805 9.409835 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.927978394041205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7374 % Double Excitation Contribution : 8.2626 % ||T1||/||T2|| : 3.3321 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 | 63 | | 0.773002 | | 1 2 | 2 1 | 64 | | -0.207352 | | 1 2 | 3 1 | 65 | | -0.443758 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.057549 | | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.067660 | | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | -0.062296 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.071694 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.059516 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.060039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9282 Printed all single excitations greater than 0.191559 Printed all double excitations greater than 0.057489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9170 % Double Excitation Contribution : 8.0830 % ||T1||/||T2|| : 3.3722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.747630 | | 2 1 | 2 2 | 33 | | -0.513822 | | 2 1 | 3 2 | 34 | | -0.221210 | | 2 1 | 4 2 | 35 | | 0.195369 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.060781 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.062136 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.059785 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.061276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.191747 Printed all double excitations greater than 0.056861 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276994 7.537402 Converged root to diff. -0.000053 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.996789025637298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9138 % Double Excitation Contribution : 8.0862 % ||T1||/||T2|| : 3.3715 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 | 63 | | 0.773784 | | 1 2 | 2 1 | 64 | | -0.207579 | | 1 2 | 3 1 | 65 | | -0.444133 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.066628 | | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | -0.061501 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.071145 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.058337 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.059421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.191743 Printed all double excitations greater than 0.056873 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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= 0.355311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2749504027 7.4817810461 2 0.3440331857 9.3616191971 3 0.3549013711 9.6573575668 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.998833067714912 @@ 2 2 -106.929750284698173 @@ 2 3 -106.918882099254958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0994 % Double Excitation Contribution (+/-): 0.8217 % / 2.0789 % ||T1||/||T2|| : 5.7858 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 | 63 | | 0.783263 | | 1 2 | 2 1 | 64 | | -0.226537 | | 1 2 | 3 1 | 65 | | -0.454234 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.035806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.197078 Printed all double excitations greater than 0.034062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9824 % Double Excitation Contribution (+/-): 0.9697 % / 2.0479 % ||T1||/||T2|| : 5.6692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.754445 | | 2 1 | 2 2 | 33 | | -0.534251 | | 2 1 | 3 2 | 34 | | -0.236574 | | 2 1 | 4 2 | 35 | | 0.212952 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.008295 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008391 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.009580 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007349 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.009212 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010741 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.015372 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.013447 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024587 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.024320 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.030043 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.020495 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.025698 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.026790 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031093 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.007777 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.009080 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.009284 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.010214 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.014228 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016497 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.006978 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.008052 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.008820 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011431 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.015260 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.016179 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.023450 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.025108 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.027775 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.030221 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.023564 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.025811 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.026924 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.030948 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.008202 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.009097 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.009297 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.010245 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014122 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016425 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.008012 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008580 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011331 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.007547 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.013989 | | 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.007006 | | 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.014032 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.012569 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013152 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.013784 | | 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008622 | | 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007452 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.009296 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016348 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.012628 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.019351 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.011580 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.018360 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.017613 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.020852 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.007490 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.010031 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011580 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007154 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.011712 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.021803 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.009685 | | 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | -0.021465 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.018921 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.007328 | | 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.007641 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.018654 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.020683 | | 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.011122 | | 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007419 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.008215 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.010055 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.010807 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.015989 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.017256 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.017946 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.019818 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.016901 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.018483 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.017893 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.020775 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.007404 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009876 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.011475 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.008088 | | 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | 0.007150 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.008426 | | 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | 0.010062 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.007832 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.007098 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.008403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.196959 Printed all double excitations greater than 0.006948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2342 % Double Excitation Contribution (+/-): 0.7814 % / 1.9844 % ||T1||/||T2|| : 5.9293 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 | 63 | | 0.234576 | | 1 2 | 2 1 | 64 | | 0.789009 | | 1 2 | 4 1 | 66 | | 0.370547 | | 1 2 | 7 1 | 69 | | 0.292783 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.035776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.197215 Printed all double excitations greater than 0.033261 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= 0.354901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274946 7.481668 2 0.344029 9.361500 3 0.354897 9.657251 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.918886011858291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0994 % Double Excitation Contribution (+/-): 0.8217 % / 2.0789 % ||T1||/||T2|| : 5.7858 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 | 63 | | 0.783263 | | 1 2 | 2 1 | 64 | | -0.226535 | | 1 2 | 3 1 | 65 | | -0.454234 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.035806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.197078 Printed all double excitations greater than 0.034062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9824 % Double Excitation Contribution (+/-): 0.9697 % / 2.0479 % ||T1||/||T2|| : 5.6692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.754445 | | 2 1 | 2 2 | 33 | | -0.534251 | | 2 1 | 3 2 | 34 | | -0.236574 | | 2 1 | 4 2 | 35 | | 0.212952 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.008295 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008391 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.009580 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007349 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.009212 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010741 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.015372 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.013447 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024587 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.024320 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.030043 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.020495 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.025698 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.026790 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031093 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.007777 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.009080 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.009284 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.010214 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.014228 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016497 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.006978 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.008052 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.008820 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011431 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.015260 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.016179 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.023450 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.025108 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.027775 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.030221 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.023564 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.025811 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.026924 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.030948 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.008202 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.009097 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.009297 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.010245 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014122 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016425 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.008012 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008580 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011331 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.007547 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.013989 | | 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.007006 | | 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.014032 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.012569 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013152 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.013784 | | 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008622 | | 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007452 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.009296 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016348 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.012628 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.019351 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.011580 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.018360 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.017613 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.020852 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.007490 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.010031 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011580 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007154 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.011712 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.021803 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.009685 | | 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | -0.021465 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.018921 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.007328 | | 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.007641 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.018654 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.020683 | | 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.011122 | | 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007419 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.008215 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.010055 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.010807 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.015989 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.017256 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.017946 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.019818 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.016901 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.018483 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.017893 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.020775 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.007404 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009876 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.011475 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.008088 | | 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | 0.007150 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.008426 | | 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | 0.010062 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.007832 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.007098 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.008403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.196959 Printed all double excitations greater than 0.006948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2342 % Double Excitation Contribution (+/-): 0.7814 % / 1.9844 % ||T1||/||T2|| : 5.9293 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 | 63 | | 0.234573 | | 1 2 | 2 1 | 64 | | 0.789010 | | 1 2 | 4 1 | 66 | | 0.370547 | | 1 2 | 7 1 | 69 | | 0.292784 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.035776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.197215 Printed all double excitations greater than 0.033261 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= 0.344029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274952 7.481831 2 0.344043 9.361882 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.929740611396653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1119 % Double Excitation Contribution (+/-): 0.8174 % / 2.0708 % ||T1||/||T2|| : 5.7987 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 | 63 | | 0.783320 | | 1 2 | 2 1 | 64 | | -0.226558 | | 1 2 | 3 1 | 65 | | -0.454263 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.035755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9341 Printed all single excitations greater than 0.197091 Printed all double excitations greater than 0.033989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9959 % Double Excitation Contribution (+/-): 0.9646 % / 2.0395 % ||T1||/||T2|| : 5.6823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.754523 | | 2 1 | 2 2 | 33 | | -0.534281 | | 2 1 | 3 2 | 34 | | -0.236595 | | 2 1 | 4 2 | 35 | | 0.212900 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.008285 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008384 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.009575 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007347 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.009209 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010744 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.015290 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.013382 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.024479 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.024219 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.029934 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.020424 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.025616 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.026733 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031034 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | 0.007761 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.009061 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.009276 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.010207 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.014218 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016486 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.006977 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.008050 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.008822 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011431 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.015176 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.016099 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.023337 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.025000 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.027661 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.030111 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.023480 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.025729 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.026866 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.030890 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.008185 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.009079 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.009289 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.010238 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014112 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016415 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.008011 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008582 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011332 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.007524 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.013949 | | 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.006991 | | 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.014006 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.012551 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013140 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.013776 | | 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008618 | | 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007454 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.009248 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016286 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.012580 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.019290 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.011547 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.018312 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.017578 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.020817 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.007476 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.010023 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011572 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007140 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.011670 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.021734 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.009660 | | 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | -0.021419 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.018890 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.007318 | | 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.007635 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.018635 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.020670 | | 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | 0.011118 | | 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007420 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.008214 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.010007 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.010761 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.015923 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.017194 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.017881 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.019756 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.016849 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.018435 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.017859 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.020741 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.007391 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009868 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.011468 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.008088 | | 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | 0.007137 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.008418 | | 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | 0.010066 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.007817 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.007089 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.008395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.196973 Printed all double excitations greater than 0.006933 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274955 7.481917 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.998828086070858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1835 % Double Excitation Contribution (+/-): 0.7924 % / 2.0240 % ||T1||/||T2|| : 5.8741 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 | 63 | | 0.783613 | | 1 2 | 2 1 | 64 | | -0.226686 | | 1 2 | 3 1 | 65 | | -0.454382 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.035457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.197163 Printed all double excitations greater than 0.033565 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 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= 0.358447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2769315750 7.5356914871 2 0.3457901006 9.4094272822 3 0.3575663866 9.7298763264 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.996851895400781 @@ 3 2 -106.927993369845026 @@ 3 3 -106.916217083794876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7030 % Double Excitation Contribution : 8.2970 % ||T1||/||T2|| : 3.3245 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 | 79 | | 0.772850 | | 1 3 | 2 1 | 80 | | -0.207306 | | 1 3 | 3 1 | 81 | | -0.443664 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.059747 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.060158 | | 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.057750 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.067867 | | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | -0.062452 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.071802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9281 Printed all single excitations greater than 0.191523 Printed all double excitations greater than 0.057609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8819 % Double Excitation Contribution : 8.1181 % ||T1||/||T2|| : 3.3643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.747440 | | 3 1 | 2 2 | 33 | | -0.513756 | | 3 1 | 3 2 | 34 | | -0.221170 | | 3 1 | 4 2 | 35 | | 0.195399 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.060019 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.061397 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.061011 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.062255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.191710 Printed all double excitations greater than 0.056984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1752 % Double Excitation Contribution : 7.8248 % ||T1||/||T2|| : 3.4322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 80 | | 0.795027 | | 1 3 | 4 1 | 82 | | 0.347423 | | 1 3 | 7 1 | 85 | | 0.265233 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | 0.061185 | | 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.061585 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.070373 | | 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | -0.056755 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.073763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9188 Printed all single excitations greater than 0.192016 Printed all double excitations greater than 0.055946 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= 0.357566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276934 7.535749 2 0.345788 9.409379 3 0.357567 9.729888 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.916216655250608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7053 % Double Excitation Contribution : 8.2947 % ||T1||/||T2|| : 3.3250 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 | 79 | | 0.772859 | | 1 3 | 2 1 | 80 | | -0.207312 | | 1 3 | 3 1 | 81 | | -0.443677 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.059731 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.060148 | | 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.057733 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.067850 | | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | -0.062440 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.071793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9281 Printed all single excitations greater than 0.191526 Printed all double excitations greater than 0.057601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8819 % Double Excitation Contribution : 8.1181 % ||T1||/||T2|| : 3.3643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.747441 | | 3 1 | 2 2 | 33 | | -0.513756 | | 3 1 | 3 2 | 34 | | -0.221171 | | 3 1 | 4 2 | 35 | | 0.195398 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.060019 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.061397 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.061011 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.062255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.191710 Printed all double excitations greater than 0.056984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1776 % Double Excitation Contribution : 7.8224 % ||T1||/||T2|| : 3.4328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 80 | | 0.795022 | | 1 3 | 4 1 | 82 | | 0.347437 | | 1 3 | 7 1 | 85 | | 0.265254 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | 0.061170 | | 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.061577 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.070356 | | 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | -0.056743 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.073756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9188 Printed all single excitations greater than 0.192018 Printed all double excitations greater than 0.055937 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= 0.345788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276941 7.535961 2 0.345805 9.409835 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.927978394041205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7374 % Double Excitation Contribution : 8.2626 % ||T1||/||T2|| : 3.3321 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 | 79 | | 0.773002 | | 1 3 | 2 1 | 80 | | -0.207352 | | 1 3 | 3 1 | 81 | | -0.443758 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.059516 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.060039 | | 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.057549 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.067660 | | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | -0.062296 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.071694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9282 Printed all single excitations greater than 0.191559 Printed all double excitations greater than 0.057489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9170 % Double Excitation Contribution : 8.0830 % ||T1||/||T2|| : 3.3722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.747630 | | 3 1 | 2 2 | 33 | | -0.513822 | | 3 1 | 3 2 | 34 | | -0.221210 | | 3 1 | 4 2 | 35 | | 0.195369 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.059785 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.061276 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.060781 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.062136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.191747 Printed all double excitations greater than 0.056861 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276994 7.537402 Converged root to diff. -0.000053 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.996789025637270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9138 % Double Excitation Contribution : 8.0862 % ||T1||/||T2|| : 3.3715 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 | 79 | | 0.773784 | | 1 3 | 2 1 | 80 | | -0.207579 | | 1 3 | 3 1 | 81 | | -0.444133 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.058337 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.059421 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.066628 | | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | -0.061501 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.071145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.191743 Printed all double excitations greater than 0.056873 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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= 0.355311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2749504027 7.4817810461 2 0.3440331857 9.3616191971 3 0.3549013711 9.6573575668 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.998833067714884 @@ 3 2 -106.929750284698173 @@ 3 3 -106.918882099254944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0994 % Double Excitation Contribution (+/-): 0.8217 % / 2.0789 % ||T1||/||T2|| : 5.7858 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 | 79 | | 0.783263 | | 1 3 | 2 1 | 80 | | -0.226537 | | 1 3 | 3 1 | 81 | | -0.454234 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.035806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.197078 Printed all double excitations greater than 0.034062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9824 % Double Excitation Contribution (+/-): 0.9697 % / 2.0479 % ||T1||/||T2|| : 5.6692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.754445 | | 3 1 | 2 2 | 33 | | -0.534251 | | 3 1 | 3 2 | 34 | | -0.236574 | | 3 1 | 4 2 | 35 | | 0.212952 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.008295 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008391 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.009580 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007349 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.009212 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010741 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.016179 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.025108 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.030221 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.025811 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.030948 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.009097 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.010245 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016425 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.008012 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011331 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.015372 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.013447 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024587 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.024320 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.030043 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.020495 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.025698 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.026790 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031093 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.007777 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.009080 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.009284 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.010214 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014228 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016497 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.006978 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.008052 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008820 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011431 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.007547 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.013989 | | 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.007006 | | 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.014032 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.012569 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013152 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.013784 | | 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008622 | | 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007452 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.010807 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.017256 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.019818 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.018483 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.020775 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.007404 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011475 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007154 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.008088 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.011712 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.021803 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.009685 | | 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | -0.021465 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.018921 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.007328 | | 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.007641 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.018654 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.020683 | | 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.011122 | | 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | 0.010062 | | 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007419 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.009296 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.016348 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.012628 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.019351 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.011580 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.018360 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.017613 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.020852 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.007490 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.010031 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.011580 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.008215 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.007832 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.008403 | | 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | 0.007150 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.008426 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.026924 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.008202 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.009297 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.014122 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.008580 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.010055 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.015989 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.017946 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.016901 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.017893 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009876 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.015260 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.023450 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.027775 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.023564 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.007098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.196959 Printed all double excitations greater than 0.006948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2342 % Double Excitation Contribution (+/-): 0.7814 % / 1.9844 % ||T1||/||T2|| : 5.9293 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 | 79 | | 0.234576 | | 1 3 | 2 1 | 80 | | 0.789009 | | 1 3 | 4 1 | 82 | | 0.370547 | | 1 3 | 7 1 | 85 | | 0.292783 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.035776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.197215 Printed all double excitations greater than 0.033261 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= 0.354901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274946 7.481668 2 0.344029 9.361500 3 0.354897 9.657251 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.918886011858262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0994 % Double Excitation Contribution (+/-): 0.8217 % / 2.0789 % ||T1||/||T2|| : 5.7858 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 | 79 | | 0.783263 | | 1 3 | 2 1 | 80 | | -0.226535 | | 1 3 | 3 1 | 81 | | -0.454234 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.035806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.197078 Printed all double excitations greater than 0.034062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9824 % Double Excitation Contribution (+/-): 0.9697 % / 2.0479 % ||T1||/||T2|| : 5.6692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.754445 | | 3 1 | 2 2 | 33 | | -0.534251 | | 3 1 | 3 2 | 34 | | -0.236574 | | 3 1 | 4 2 | 35 | | 0.212952 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.008295 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008391 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.009580 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007349 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.009212 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010741 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.016179 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.025108 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.030221 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.025811 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.030948 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.009097 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.010245 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016425 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.008012 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011331 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.015372 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.013447 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024587 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.024320 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.030043 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.020495 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.025698 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.026790 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031093 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.007777 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.009080 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.009284 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.010214 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014228 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016497 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.006978 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.008052 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008820 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011431 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.007547 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.013989 | | 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.007006 | | 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.014032 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.012569 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013152 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.013784 | | 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008622 | | 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007452 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.010807 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.017256 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.019818 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.018483 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.020775 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.007404 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011475 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007154 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.008088 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.011712 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.021803 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.009685 | | 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | -0.021465 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.018921 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.007328 | | 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.007641 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.018654 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.020683 | | 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.011122 | | 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | 0.010062 | | 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007419 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.009296 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.016348 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.012628 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.019351 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.011580 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.018360 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.017613 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.020852 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.007490 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.010031 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.011580 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.008215 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.007832 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.008403 | | 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | 0.007150 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.008426 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.026924 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.008202 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.009297 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.014122 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.008580 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.010055 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.015989 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.017946 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.016901 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.017893 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009876 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.015260 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.023450 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.027775 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.023564 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.007098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.196959 Printed all double excitations greater than 0.006948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2342 % Double Excitation Contribution (+/-): 0.7814 % / 1.9844 % ||T1||/||T2|| : 5.9293 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 | 79 | | 0.234573 | | 1 3 | 2 1 | 80 | | 0.789010 | | 1 3 | 4 1 | 82 | | 0.370547 | | 1 3 | 7 1 | 85 | | 0.292784 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.035776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.197215 Printed all double excitations greater than 0.033261 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= 0.344029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274952 7.481831 2 0.344043 9.361882 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.929740611396653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1119 % Double Excitation Contribution (+/-): 0.8174 % / 2.0708 % ||T1||/||T2|| : 5.7987 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 | 79 | | 0.783320 | | 1 3 | 2 1 | 80 | | -0.226558 | | 1 3 | 3 1 | 81 | | -0.454263 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.035755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9341 Printed all single excitations greater than 0.197091 Printed all double excitations greater than 0.033989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9959 % Double Excitation Contribution (+/-): 0.9646 % / 2.0395 % ||T1||/||T2|| : 5.6823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.754523 | | 3 1 | 2 2 | 33 | | -0.534281 | | 3 1 | 3 2 | 34 | | -0.236595 | | 3 1 | 4 2 | 35 | | 0.212900 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | -0.008285 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008384 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.009575 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.007347 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.009209 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010744 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.016099 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.025000 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.030111 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.025729 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.030890 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.009079 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.010238 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016415 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.008011 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011332 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.015290 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.013382 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.024479 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.024219 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.029934 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.020424 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.025616 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.026733 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031034 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | 0.007761 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.009061 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.009276 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.010207 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014218 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016486 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.006977 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.008050 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008822 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011431 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.007524 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.013949 | | 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.006991 | | 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | 0.014006 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.012551 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013140 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.013776 | | 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008618 | | 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | -0.007454 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.010761 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.017194 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.019756 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.018435 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.020741 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.007391 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011468 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007140 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.008088 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.011670 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.021734 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.009660 | | 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | -0.021419 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.018890 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.007318 | | 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.007635 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.018635 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.020670 | | 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | 0.011118 | | 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | 0.010066 | | 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007420 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | -0.009248 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.016286 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.012580 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.019290 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.011547 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.018312 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.017578 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.020817 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.007476 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.010023 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.011572 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.008214 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.007817 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.008395 | | 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | 0.007137 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.008418 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.026866 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | -0.008185 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.009289 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.014112 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.008582 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.010007 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.015923 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.017881 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.016849 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.017859 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009868 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.015176 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.023337 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.027661 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.023480 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.007089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.196973 Printed all double excitations greater than 0.006933 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274955 7.481917 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.998828086070830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1835 % Double Excitation Contribution (+/-): 0.7924 % / 2.0240 % ||T1||/||T2|| : 5.8741 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 | 79 | | 0.783613 | | 1 3 | 2 1 | 80 | | -0.226686 | | 1 3 | 3 1 | 81 | | -0.454382 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.035457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.197163 Printed all double excitations greater than 0.033565 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.415360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3419548242 9.3050641041 2 0.3433435002 9.3428518995 3 0.4143842503 11.2759690446 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.931828646186574 @@ 4 2 -106.930439970215446 @@ 4 3 -106.859399220131550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0346 % Double Excitation Contribution : 7.9654 % ||T1||/||T2|| : 3.3992 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 | 64 | | 0.530707 | | 2 3 | 2 1 | 65 | | -0.362120 | | 3 2 | 1 1 | 33 | | 0.530707 | | 3 2 | 2 1 | 34 | | -0.362120 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.022065 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.016665 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025883 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.030157 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028027 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.012724 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.013345 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.011629 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012967 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.012334 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.024310 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037929 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.046350 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.040328 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.048909 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.015841 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.019441 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.028339 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.014322 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016554 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012607 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.032128 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.012040 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.011334 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.019170 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011420 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.016569 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024580 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.027112 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025525 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.011733 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011663 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.013677 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.026326 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.012194 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.025120 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.020347 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020215 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.023321 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035250 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.041910 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.035813 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.041836 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.012983 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.015559 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022743 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013428 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.015516 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.015495 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.012682 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013848 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.013765 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.027413 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015564 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.013677 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.026326 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.012194 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.025120 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.024310 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037929 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.046350 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.040328 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.048909 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.015841 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.019441 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.028339 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.014322 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016554 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012607 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.015516 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | -0.015495 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.012682 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013848 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.013765 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025883 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.030157 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.028027 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.032128 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.012040 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.011334 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.019170 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.011420 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.020347 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.020215 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.022065 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.016569 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.011733 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.011663 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.011629 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012967 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.012334 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.023321 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035250 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.041911 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.035813 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.041836 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.012983 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.015560 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022743 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013428 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024580 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.027112 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.025525 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.027413 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.015564 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.016665 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.012724 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.191869 Printed all double excitations greater than 0.011289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2297 % Double Excitation Contribution : 7.7703 % ||T1||/||T2|| : 3.4452 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 | 64 | | -0.533577 | | 2 3 | 2 1 | 65 | | 0.360331 | | 3 2 | 1 1 | 33 | | 0.533577 | | 3 2 | 2 1 | 34 | | -0.360331 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011269 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.022171 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.011285 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.014349 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024188 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.029034 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.027228 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011240 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.012573 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.011682 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.013021 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.012386 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.023368 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037309 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.046117 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.040141 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.048937 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.015808 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.019521 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.028374 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.014338 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016567 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012637 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.031526 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.011828 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.011209 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018884 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011245 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.016309 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024188 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.026843 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025220 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.011240 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011427 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.013734 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.026470 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.012252 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.025250 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.020456 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020310 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.023368 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035349 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.042086 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.035968 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042078 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.013058 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.015692 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022884 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.011263 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013523 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.015415 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.015390 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.012605 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013760 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.013671 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.027283 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015508 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.013734 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.026470 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.012252 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.025250 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.023368 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037309 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.046117 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.040141 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.048937 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.015808 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.019521 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.028374 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.014338 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016567 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012637 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.015415 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.015390 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.012605 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.013760 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.013671 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.024188 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.029034 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.027228 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.031526 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.011828 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.011209 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018884 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011245 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.020456 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020310 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.022171 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.011285 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.016309 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.011240 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.011427 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.011269 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.011682 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013021 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.012386 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.023368 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035349 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.042086 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.035968 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042078 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.013058 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.015692 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022884 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.011263 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013523 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.024188 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.026843 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.025220 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.027283 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015508 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.014349 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.011240 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.192073 Printed all double excitations greater than 0.011150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0027 % Double Excitation Contribution : 7.9973 % ||T1||/||T2|| : 3.3918 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 | 64 | | 0.398003 | | 2 3 | 2 1 | 65 | | 0.507826 | | 2 3 | 4 1 | 67 | | -0.198856 | | 3 2 | 1 1 | 33 | | 0.398034 | | 3 2 | 2 1 | 34 | | 0.507866 | | 3 2 | 4 1 | 36 | | -0.198872 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.017747 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.012441 | | 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | -0.011731 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.021297 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.036470 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.042880 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.038901 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.014919 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.016016 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.016541 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | -0.015256 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.012796 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.018764 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.027911 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.036146 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.029441 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.037763 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.016368 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.021435 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.012328 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.045973 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.015865 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.017695 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.027099 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.013764 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.015898 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | 0.011843 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.018846 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034500 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.038151 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.034989 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.015214 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.013957 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.022122 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.020347 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.016418 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.015168 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.018074 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.024870 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.032869 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.025248 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.032249 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.013754 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.017010 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.012437 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.023727 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.011890 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.023142 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.018823 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.019462 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.020575 | | 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | -0.011452 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.039058 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.013457 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.013745 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.021823 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.012934 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | -0.015060 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.022120 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.020345 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.018763 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.027909 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.036143 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.029439 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.037760 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.016367 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.021433 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.012327 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.012436 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.023725 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.011889 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.023141 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.018821 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.019461 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.020574 | | 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | -0.011451 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.036467 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.042876 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.038898 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.045969 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.015864 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.017693 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.027097 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.013763 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.015897 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | 0.011842 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.016417 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.015166 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.017745 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.012440 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.018845 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | -0.015255 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.012795 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.015213 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.013956 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.018073 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.024868 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.032866 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.025246 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.032247 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.013753 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.017009 | | 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | -0.011731 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034497 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.038148 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.034986 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.039054 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.013456 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.013744 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.021821 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.012933 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.021295 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | -0.015059 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.014918 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.016015 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.016540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.191836 Printed all double excitations greater than 0.011312 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= 0.414384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341954 9.305032 2 0.343342 9.342816 3 0.414382 11.275921 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.859400992300650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0346 % Double Excitation Contribution : 7.9654 % ||T1||/||T2|| : 3.3992 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 | 64 | | 0.530709 | | 2 3 | 2 1 | 65 | | -0.362118 | | 3 2 | 1 1 | 33 | | 0.530709 | | 3 2 | 2 1 | 34 | | -0.362118 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.022065 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.016665 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025883 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.030157 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028027 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.012724 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.013345 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.011629 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012967 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.012334 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.024310 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037929 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.046350 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.040328 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.048909 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.015841 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.019442 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.028340 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.014322 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016554 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012607 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.032127 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.012040 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.011334 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.019170 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011420 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.016569 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024580 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.027111 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025524 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.011733 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011663 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.013677 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.026326 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.012194 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.025120 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.020347 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020215 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.023321 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035250 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.041911 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.035814 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.041836 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.012983 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.015560 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022743 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013428 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.015516 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.015495 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.012681 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013847 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.013765 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.027413 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015564 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.013677 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.026326 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.012194 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.025120 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.024310 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037929 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.046350 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.040328 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.048909 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.015841 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.019442 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.028340 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.014322 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016554 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012607 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.015516 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | -0.015495 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.012681 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013847 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.013765 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025883 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.030157 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.028027 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.032127 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.012040 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.011334 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.019170 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.011420 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.020347 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.020215 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.022065 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.016569 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.011733 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.011663 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.011629 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012967 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.012334 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.023321 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035250 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.041911 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.035814 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.041836 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.012983 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.015560 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022743 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013428 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024580 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.027111 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.025524 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.027413 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.015564 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.016665 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.012724 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.191869 Printed all double excitations greater than 0.011289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2297 % Double Excitation Contribution : 7.7703 % ||T1||/||T2|| : 3.4452 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 | 64 | | -0.533577 | | 2 3 | 2 1 | 65 | | 0.360331 | | 3 2 | 1 1 | 33 | | 0.533577 | | 3 2 | 2 1 | 34 | | -0.360331 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011269 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.022171 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.011285 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.014349 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024188 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.029034 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.027228 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011240 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.012573 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.011682 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.013021 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.012386 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.023368 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037309 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.046117 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.040141 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.048937 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.015808 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.019521 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.028374 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.014338 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016567 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012637 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.031526 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.011828 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.011209 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018884 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011245 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.016309 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024188 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.026843 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025220 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.011240 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011427 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.013734 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.026470 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.012252 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.025250 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.020456 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020310 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.023368 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035349 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.042086 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.035968 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042078 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.013058 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.015692 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022884 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.011263 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013523 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.015415 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.015390 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.012605 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013760 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.013671 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.027283 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015508 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.013734 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.026470 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.012252 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.025250 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.023368 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037309 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.046117 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.040141 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.048937 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.015808 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.019521 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.028374 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.014338 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016567 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012637 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.015415 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.015390 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.012605 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.013760 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.013671 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.024188 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.029034 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.027228 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.031526 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.011828 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.011209 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018884 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011245 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.020456 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020310 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.022171 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.011285 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.016309 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.011240 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.011427 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.011269 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.011682 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013021 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.012386 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.023368 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035349 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.042086 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.035968 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042078 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.013058 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.015692 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022884 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.011263 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013523 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.024188 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.026843 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.025220 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.027283 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015508 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.014349 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.011240 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.192073 Printed all double excitations greater than 0.011150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0027 % Double Excitation Contribution : 7.9973 % ||T1||/||T2|| : 3.3918 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 | 64 | | 0.397999 | | 2 3 | 2 1 | 65 | | 0.507829 | | 2 3 | 4 1 | 67 | | -0.198857 | | 3 2 | 1 1 | 33 | | 0.398030 | | 3 2 | 2 1 | 34 | | 0.507869 | | 3 2 | 4 1 | 36 | | -0.198873 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.017747 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.012441 | | 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | -0.011732 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.021297 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.036470 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.042880 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.038901 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.014919 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.016016 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.016541 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | -0.015256 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.012796 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.018764 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.027911 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.036145 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.029441 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.037763 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.016368 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.021435 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.012328 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.045973 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.015865 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.017695 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.027099 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.013764 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.015898 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | 0.011843 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.018846 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034500 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.038151 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.034989 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.015214 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.013957 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.022122 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.020347 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.016418 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.015167 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.018074 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.024870 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.032869 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.025248 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.032249 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.013754 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.017010 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.012437 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.023727 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.011890 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.023143 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.018823 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.019462 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.020575 | | 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | -0.011452 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.039058 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.013457 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.013745 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.021823 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.012934 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | -0.015060 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.022120 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.020345 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.018763 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.027908 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.036142 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.029439 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.037760 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.016366 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.021433 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.012327 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.012436 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.023725 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.011889 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.023141 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.018821 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.019461 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.020574 | | 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | -0.011451 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.036467 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.042876 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.038898 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.045970 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.015864 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.017693 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.027097 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.013763 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.015897 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | 0.011843 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.016417 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.015166 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.017745 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.012440 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.018845 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | -0.015255 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.012795 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.015213 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.013956 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.018072 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.024868 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.032866 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.025246 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.032246 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.013753 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.017009 | | 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | -0.011731 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034498 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.038148 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.034986 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.039055 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.013456 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.013744 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.021821 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.012933 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.021295 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | -0.015060 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.014918 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.016015 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.016540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.191836 Printed all double excitations greater than 0.011312 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= 0.343342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341967 9.305398 2 0.343347 9.342957 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.930436113795352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1966 % Double Excitation Contribution : 7.8034 % ||T1||/||T2|| : 3.4373 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 | 64 | | 0.531312 | | 2 3 | 2 1 | 65 | | -0.362343 | | 3 2 | 1 1 | 33 | | 0.531312 | | 3 2 | 2 1 | 34 | | -0.362343 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011185 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.021976 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.011216 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.016430 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025515 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.029754 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.027714 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.012620 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.013279 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.011599 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012944 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.012359 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.023835 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037243 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.045635 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.039780 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.048526 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.015709 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.019378 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.028258 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.014309 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016562 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012647 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.031898 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.011954 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.011300 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.019113 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011417 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.016302 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024172 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.026669 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025184 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.011629 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011598 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.013357 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.025760 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.011994 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.024757 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.020122 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020082 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.022777 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034470 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.041108 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.035200 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.041410 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.012839 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.015496 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022655 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.011177 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013433 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.015200 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.015288 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.012553 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013763 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.013710 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.027165 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015505 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.013357 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.025760 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.011994 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.024757 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.023835 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037243 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.045635 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.039780 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.048526 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.015709 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.019378 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.028258 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.014309 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016562 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012647 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.015200 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | -0.015288 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.012553 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013763 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.013710 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025515 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.029754 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.027714 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.031898 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.011954 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.011300 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.019113 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.011417 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.020122 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.020082 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.021976 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.011216 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.016302 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.011629 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.011598 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011185 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.011599 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012944 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.012359 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.022777 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034470 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.041108 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.035200 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.041410 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.012839 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.015496 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022655 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.011177 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013433 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024172 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.026669 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.025184 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.027165 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.015505 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.016430 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.012620 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.192038 Printed all double excitations greater than 0.011174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3957 % Double Excitation Contribution : 7.6043 % ||T1||/||T2|| : 3.4857 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 | 64 | | -0.534187 | | 2 3 | 2 1 | 65 | | 0.360543 | | 3 2 | 1 1 | 33 | | 0.534187 | | 3 2 | 2 1 | 34 | | -0.360543 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 1 | 90 1 | 90 | -0.011117 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.011117 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.011117 | | 3 1 1 2 | 1 44 1 1 | 1 106 | 14071 | -0.011117 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011217 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.022083 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.011270 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.014010 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023763 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.028615 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.026900 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011133 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.012516 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.011652 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012997 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.012411 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.022811 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036573 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.045384 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.039578 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.048549 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.015673 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.019456 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.028292 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.014326 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016577 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012679 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.031295 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.011738 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.011177 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018826 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011241 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.016032 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023763 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.026391 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.024868 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.011133 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011366 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.013416 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.025903 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.012052 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.024887 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.020231 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020178 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.022811 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034551 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.041269 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.035343 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.041645 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.012912 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.015628 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022795 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.011249 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013530 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.015103 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.015186 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.012477 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013676 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.013616 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.027031 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015447 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.013416 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.025903 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.012052 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.024887 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.022811 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.036573 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.045384 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.039578 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.048549 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.015673 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.019456 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.028292 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.014326 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016577 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012679 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.015103 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.015186 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.012477 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.013676 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.013616 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023763 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.028615 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.026900 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.031295 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.011738 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.011177 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018826 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011241 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.020231 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020178 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.022083 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.011270 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.016032 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.011133 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.011366 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.011217 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.011652 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.012997 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.012411 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.022811 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.034551 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.041269 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.035343 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.041645 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.012912 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.015628 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022795 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.011249 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013530 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.023763 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.026391 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.024868 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.027031 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015447 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.014010 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.011133 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.192245 Printed all double excitations greater than 0.011030 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.341967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341971 9.305510 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.931812244994958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2003 % Double Excitation Contribution : 7.7997 % ||T1||/||T2|| : 3.4382 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 | 64 | | 0.531306 | | 2 3 | 2 1 | 65 | | -0.362357 | | 3 2 | 1 1 | 33 | | 0.531306 | | 3 2 | 2 1 | 34 | | -0.362357 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011182 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.021972 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.011213 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.016427 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025510 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.029745 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.027708 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.012620 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.013278 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.011596 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012941 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.012355 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.023829 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037231 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.045620 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.039768 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.048516 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.015706 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.019374 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.028254 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.014307 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016560 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012645 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.031892 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.011951 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.011298 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.019111 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011416 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.016296 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024164 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.026661 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025177 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.011627 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011596 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.013352 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.025749 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.011989 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.024750 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.020117 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020077 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.022765 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034456 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.041092 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.035190 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.041400 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.012837 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.015492 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022651 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.011175 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013430 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.015195 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.015285 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.012549 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013759 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.013707 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.027159 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015502 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.013352 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.025749 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.011989 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.024750 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.023829 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037231 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.045620 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.039768 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.048516 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.015706 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.019374 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.028254 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.014307 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016560 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012645 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.015195 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | -0.015285 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.012549 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013759 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.013707 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025510 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.029745 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.027708 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.031892 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.011951 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.011298 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.019111 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.011416 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.020117 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.020077 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.021972 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | -0.011213 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.016296 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.011627 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.011596 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011182 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.011596 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012941 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.012355 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.022765 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034456 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.041092 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.035190 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.041400 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.012837 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.015492 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022651 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.011175 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013430 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024164 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.026661 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.025177 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.027159 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.015502 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.016427 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.012620 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.192042 Printed all double excitations greater than 0.011171 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 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= 0.414050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3391680090 9.2292310046 2 0.3430480001 9.3348109319 3 0.4133260794 11.2471747508 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.934615461400043 @@ 4 2 -106.930735470345894 @@ 4 3 -106.860457390988927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4262 % Double Excitation Contribution (+/-): 0.6249 % / 1.9489 % ||T1||/||T2|| : 6.1525 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 | 64 | | 0.532289 | | 2 3 | 2 1 | 65 | | -0.378510 | | 3 2 | 1 1 | 33 | | 0.532288 | | 3 2 | 2 1 | 34 | | -0.378510 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009588 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011053 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.007452 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012528 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.015170 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014152 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007180 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006490 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011581 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018506 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.022909 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.019962 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024390 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.007897 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.009743 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014182 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007178 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008307 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016577 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009963 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011113 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.008357 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.013138 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007875 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012562 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.006430 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.006837 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.011939 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.013138 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.011317 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.012566 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.009027 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.010177 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.008961 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010131 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010468 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009078 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016719 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.016377 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.020434 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.013839 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.017508 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.017971 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020735 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.006653 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.007779 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009498 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011326 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006711 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007278 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.008032 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | -0.007023 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | 0.008094 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.006603 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007237 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007201 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011727 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013927 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006680 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007997 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.006430 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.006837 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.011939 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.013138 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.011317 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.012566 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011581 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018506 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.022909 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.019962 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024390 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.007897 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.009743 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014182 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.007178 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008307 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.007278 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.008032 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | -0.007023 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | 0.008094 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.006603 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007237 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007201 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012528 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.015170 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014152 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016577 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009963 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.009027 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.010178 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.008961 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010131 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009588 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.011053 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009078 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.016377 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.008357 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.013839 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.007875 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.006653 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009498 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006680 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006490 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010468 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016719 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.020434 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.017508 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.020735 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.007779 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011326 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006711 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011113 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.013138 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012562 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013927 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007997 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.007452 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007180 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.017971 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.197409 Printed all double excitations greater than 0.006417 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3036 % Double Excitation Contribution (+/-): 0.6608 % / 2.0356 % ||T1||/||T2|| : 6.0072 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 | 64 | | -0.546920 | | 2 3 | 2 1 | 65 | | 0.370586 | | 3 2 | 1 1 | 33 | | 0.546924 | | 3 2 | 2 1 | 34 | | -0.370589 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009868 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011366 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008459 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.013140 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.015409 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014274 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.006864 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006677 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012498 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019510 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.023875 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.020771 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025232 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.008172 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.010049 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014631 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007397 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008555 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016486 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009852 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011088 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.008577 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.012990 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008116 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012481 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.006636 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007051 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.012312 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.013555 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.011669 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.012944 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.009289 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.010482 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009214 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010414 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010847 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009729 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017308 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.017309 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.021126 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.014611 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.018065 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018909 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021349 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.006581 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.006900 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.007987 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009953 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011621 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006862 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007130 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007893 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | -0.006904 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | 0.007943 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007093 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007042 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.012002 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013665 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006818 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007816 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.006636 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.007051 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.012312 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.013555 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.011669 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.012944 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.012498 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019510 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.023875 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.020770 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025232 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.008172 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.010048 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014631 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007397 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008555 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.007129 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.007893 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | 0.006904 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.007943 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007093 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007042 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.013140 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.015409 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014274 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016485 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009852 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.009289 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.010482 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009214 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010414 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009868 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.011366 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009729 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.017309 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.008577 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014611 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008115 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.006900 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009953 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006818 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.006677 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.010847 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017308 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.021126 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018064 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021349 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.006581 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.007987 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011621 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006862 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.011088 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.012990 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012481 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.013665 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007816 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.008459 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006864 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018909 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.197285 Printed all double excitations greater than 0.006568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1274 % Double Excitation Contribution (+/-): 0.8092 % / 2.0634 % ||T1||/||T2|| : 5.8148 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 | 64 | | 0.425746 | | 2 3 | 2 1 | 65 | | 0.505586 | | 2 3 | 4 1 | 67 | | -0.207252 | | 3 2 | 1 1 | 33 | | 0.425827 | | 3 2 | 2 1 | 34 | | 0.505692 | | 3 2 | 4 1 | 36 | | -0.207295 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008328 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.009468 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.011402 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.016889 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.021259 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.018707 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.007703 | | 4 1 1 1 | 2 11 1 2 | 2 67 | (-) 24162 | -0.007388 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.008430 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009652 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015576 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.019347 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.016116 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.020254 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.008688 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011496 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.022735 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.007731 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.008859 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.013417 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.006831 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007915 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.011022 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.014906 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.017229 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.018871 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.009553 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.016376 | | 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.006966 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.010842 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.011796 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.009985 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.010860 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.007811 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.008763 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007199 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008123 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008823 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.022650 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014570 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.016348 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.017621 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.015982 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.014151 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.015682 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.017375 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.007276 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007763 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009170 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.010656 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.011768 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | 0.010172 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | -0.011512 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.008262 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.009354 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.008490 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.009680 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008773 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.010243 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.016529 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.019184 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.006907 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.008915 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.010742 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.010839 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.011794 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.009983 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.010858 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009650 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015573 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.019343 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.016113 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.020251 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.008686 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.011494 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.010654 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.011765 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | 0.010170 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.011509 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.008261 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.009352 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.008488 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.009678 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008771 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.010241 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.016885 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.021255 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.018703 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.022730 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.007729 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.008857 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.013414 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.006830 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007913 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.007810 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.008761 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007197 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008121 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008326 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.009466 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.022645 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.011020 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.016345 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.017225 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015978 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.009551 | | 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.006964 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007762 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.008913 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008822 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014567 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.017618 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.014148 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.017372 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.007275 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009168 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.014903 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.018867 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.016372 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.019180 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.006905 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.010740 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.011400 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.007701 | | 2 2 3 2 | 6 12 1 1 | 69 124 | (-) 29587 | -0.007386 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.008428 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.015679 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.016525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.197107 Printed all double excitations greater than 0.006779 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= 0.413326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339161 9.229053 2 0.343041 9.334631 3 0.413319 11.246978 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.860464611157326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4262 % Double Excitation Contribution (+/-): 0.6249 % / 1.9489 % ||T1||/||T2|| : 6.1525 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 | 64 | | 0.532294 | | 2 3 | 2 1 | 65 | | -0.378504 | | 3 2 | 1 1 | 33 | | 0.532293 | | 3 2 | 2 1 | 34 | | -0.378504 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009588 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011053 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.007452 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012528 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.015170 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014152 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007180 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006490 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011581 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018506 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.022909 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.019962 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024390 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.007898 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.009743 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014182 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007178 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008307 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016577 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009963 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011113 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.008357 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.013138 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007875 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012562 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.006430 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.006837 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.011939 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.013138 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.011317 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.012566 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.009027 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.010178 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.008961 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010131 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010468 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009079 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016719 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.016377 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.020434 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.013839 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.017508 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.017971 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020736 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.006653 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.007779 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009498 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011326 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006711 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007278 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.008032 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | -0.007023 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | 0.008094 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.006603 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007237 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007201 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011727 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013927 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006680 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007997 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.006430 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.006837 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.011939 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.013138 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.011317 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.012566 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011581 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018506 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.022909 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.019962 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024390 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.007898 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.009743 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014182 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.007178 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008307 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.007278 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.008032 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | -0.007023 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | 0.008094 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.006603 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007237 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007201 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012528 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.015170 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014152 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016577 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009963 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.009027 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.010178 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.008961 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010131 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009588 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.011053 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009079 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.016377 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.008357 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.013839 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.007875 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.006653 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009498 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006680 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006490 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010468 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016719 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.020434 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.017508 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.020736 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.007779 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011326 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006711 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011113 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.013138 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012562 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013927 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007997 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.007452 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007180 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.017971 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.197409 Printed all double excitations greater than 0.006417 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3036 % Double Excitation Contribution (+/-): 0.6608 % / 2.0356 % ||T1||/||T2|| : 6.0072 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 | 64 | | -0.546920 | | 2 3 | 2 1 | 65 | | 0.370586 | | 3 2 | 1 1 | 33 | | 0.546924 | | 3 2 | 2 1 | 34 | | -0.370589 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009868 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011366 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008459 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.013140 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.015409 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014274 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.006864 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006677 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012498 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019510 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.023875 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.020771 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025232 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.008172 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.010049 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014631 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007397 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008555 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016486 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009852 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011088 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.008577 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.012990 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008116 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012481 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.006636 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007051 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.012312 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.013555 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.011669 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.012944 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.009289 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.010482 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009214 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010414 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010847 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009729 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017308 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.017309 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.021126 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.014611 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.018065 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018909 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021349 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.006581 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.006900 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.007987 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009953 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011621 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006862 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007130 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007893 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | -0.006904 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | 0.007943 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007093 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007042 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.012002 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013665 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006818 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007816 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.006636 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.007051 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.012312 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.013555 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.011669 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.012944 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.012498 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019510 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.023875 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.020770 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025232 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.008172 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.010048 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014631 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007397 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008555 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.007129 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.007893 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | 0.006904 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.007943 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007093 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007042 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.013140 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.015409 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014274 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016485 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009852 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.009289 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.010482 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009214 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010414 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009868 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.011366 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009729 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.017309 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.008577 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014611 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008115 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.006900 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009953 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006818 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.006677 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.010847 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017308 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.021126 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018064 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021349 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.006581 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.007987 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011621 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006862 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.011088 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.012990 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012481 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.013665 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007816 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.008459 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006864 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018909 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.197285 Printed all double excitations greater than 0.006568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1275 % Double Excitation Contribution (+/-): 0.8092 % / 2.0633 % ||T1||/||T2|| : 5.8148 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 | 64 | | 0.425739 | | 2 3 | 2 1 | 65 | | 0.505591 | | 2 3 | 4 1 | 67 | | -0.207254 | | 3 2 | 1 1 | 33 | | 0.425820 | | 3 2 | 2 1 | 34 | | 0.505697 | | 3 2 | 4 1 | 36 | | -0.207297 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008328 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.009468 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.011402 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.016889 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.021259 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.018707 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.007703 | | 4 1 1 1 | 2 11 1 2 | 2 67 | (-) 24162 | -0.007388 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.008430 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009651 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015576 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.019347 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.016116 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.020254 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.008688 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011496 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.022735 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.007731 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.008859 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.013417 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.006831 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007915 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.011022 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.014906 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.017229 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.018871 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.009553 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.016376 | | 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.006966 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.010841 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.011796 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.009985 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.010860 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.007811 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.008763 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007199 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008123 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008823 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.022649 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014570 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.016348 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.017621 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.015981 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.014151 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.015682 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.017375 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.007276 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007763 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009170 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.010656 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.011768 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | 0.010172 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | -0.011512 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.008263 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.009354 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.008490 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.009681 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008773 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.010243 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.016529 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.019184 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.006907 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.008915 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.010743 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.010839 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.011793 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.009983 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.010857 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009650 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015573 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.019343 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.016113 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.020250 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.008686 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.011494 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.010654 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.011765 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | 0.010170 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.011510 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.008261 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.009352 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.008488 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.009679 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008771 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.010241 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.016885 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.021255 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.018703 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.022730 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.007729 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.008857 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.013414 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.006830 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007913 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.007810 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.008761 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007197 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008121 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008326 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.009466 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.022645 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.011020 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.016345 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.017225 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015978 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.009551 | | 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.006964 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007762 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.008913 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008822 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014567 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.017618 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.014148 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.017371 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.007275 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009168 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.014903 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.018867 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.016373 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.019180 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.006905 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.010740 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.011400 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.007701 | | 2 2 3 2 | 6 12 1 1 | 69 124 | (-) 29587 | -0.007386 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.008428 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.015679 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.016525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.197107 Printed all double excitations greater than 0.006779 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= 0.343041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339136 9.228365 2 0.343043 9.334662 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.930740939802320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4857 % Double Excitation Contribution (+/-): 0.6090 % / 1.9053 % ||T1||/||T2|| : 6.2268 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 | 64 | | 0.532523 | | 2 3 | 2 1 | 65 | | -0.378573 | | 3 2 | 1 1 | 33 | | 0.532523 | | 3 2 | 2 1 | 34 | | -0.378573 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009536 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011003 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.007273 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012300 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.014945 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013975 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007140 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006475 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011299 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018131 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.022535 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.019673 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024186 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.007825 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.009707 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014132 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007167 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008306 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006343 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016451 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009929 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010865 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.008178 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.012900 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007735 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012373 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.006677 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.011647 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.012857 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.011123 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.012382 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.008910 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.010063 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.008889 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010062 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010144 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008824 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016298 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.015992 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.020022 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.013547 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.017188 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.017738 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020514 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.006616 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.007744 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009447 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011275 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006709 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007112 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007874 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | -0.006913 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | 0.007988 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.006538 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007193 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007172 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011587 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013797 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006645 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007964 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.006677 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.011647 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.012857 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.011123 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.012382 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011299 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018131 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.022535 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.019673 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024186 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.007825 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.009707 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014132 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.007167 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008306 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006343 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.007112 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.007874 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | -0.006913 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | 0.007988 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.006538 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007193 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007172 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012300 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.014945 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.013975 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016451 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009929 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.008910 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.010063 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.008889 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010062 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009536 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.011003 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008824 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.015992 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.008178 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.013547 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.007735 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.006616 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009447 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006645 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006475 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010144 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016298 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.020022 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.017188 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.020514 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.007744 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011275 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006709 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010865 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.012900 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012373 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013797 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007964 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.007273 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007140 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.017738 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.197470 Printed all double excitations greater than 0.006343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3653 % Double Excitation Contribution (+/-): 0.6437 % / 1.9910 % ||T1||/||T2|| : 6.0791 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 | 64 | | -0.547204 | | 2 3 | 2 1 | 65 | | 0.370612 | | 3 2 | 1 1 | 33 | | 0.547204 | | 3 2 | 2 1 | 34 | | -0.370612 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009815 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011315 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008328 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012938 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.015192 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014104 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.006829 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006661 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012243 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019146 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.023495 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.020478 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025020 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.008100 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.010010 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014581 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007387 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008556 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006530 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016358 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009817 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010850 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.008393 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.012757 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007975 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012298 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.006886 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.012009 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.013262 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.011469 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.012754 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.009167 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.010363 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009138 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010342 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010520 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009461 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016880 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.016908 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.020702 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.014307 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.017737 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018667 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021119 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.006502 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.006862 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.007950 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009899 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011569 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006861 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.006961 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007732 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | -0.006792 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | 0.007835 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007047 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007011 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011860 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013534 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006781 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007782 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.006886 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.012009 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.013262 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.011469 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.012754 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.012243 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019146 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.023495 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.020478 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025020 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.008100 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.010010 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014581 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007387 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008556 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006530 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.006961 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.007732 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | 0.006792 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.007835 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007047 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007011 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012938 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.015192 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014104 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016358 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009817 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.009167 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.010363 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009138 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010342 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009815 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.011315 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009461 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.016908 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.008393 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014307 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007975 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.006862 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009899 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006781 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.006661 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.010520 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016880 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.020702 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.017737 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021119 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.006502 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.007950 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011569 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006861 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010850 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.012757 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012298 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.013534 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007782 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.008328 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006829 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018667 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.197348 Printed all double excitations greater than 0.006493 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.339136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339151 9.228780 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.934632042161837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4892 % Double Excitation Contribution (+/-): 0.6081 % / 1.9028 % ||T1||/||T2|| : 6.2312 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 | 64 | | 0.532511 | | 2 3 | 2 1 | 65 | | -0.378594 | | 3 2 | 1 1 | 33 | | 0.532511 | | 3 2 | 2 1 | 34 | | -0.378594 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009532 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010999 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.007262 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012288 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.014935 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013966 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007139 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006471 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011282 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018112 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.022513 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.019658 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024173 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.007823 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.009702 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014128 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007166 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008305 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006343 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016444 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009926 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010854 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.008169 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.012889 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007726 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012363 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.006670 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.011633 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.012840 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.011114 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.012372 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.008903 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.010055 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.008882 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010055 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010130 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008812 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016278 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.015972 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.019998 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.013534 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.017173 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.017726 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020501 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.006612 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.007740 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009443 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011272 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006709 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007107 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007867 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | -0.006909 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | 0.007984 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.006533 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007188 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007169 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011579 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013789 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006642 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007961 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.006670 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.011633 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.012840 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.011114 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.012372 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011282 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018112 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.022513 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.019658 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024173 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.007823 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.009702 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014128 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.007166 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008305 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006343 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.007107 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.007867 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | -0.006909 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | 0.007984 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.006533 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007188 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007169 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012288 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.014935 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.013966 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016444 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009926 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.008903 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.010055 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.008882 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010055 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009532 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010999 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008812 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.015972 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.008169 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.013534 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.007726 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.006612 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009443 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006642 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006471 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010130 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016278 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.019998 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.017173 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.020501 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.007740 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011272 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006709 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010854 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.012889 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012363 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013789 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007961 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.007262 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007139 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.017726 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.197473 Printed all double excitations greater than 0.006338 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9656180119 Total MP2 energy: -107.2678875051 Total CC2 energy: -107.2713291316 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2433115 | 6.62084 | 53400.702 | 92.43 | | ^1A1 | 2 | 0.3138812 | 8.54114 | 68888.953 | 92.84 | | ^1A1 | 3 | 0.3202113 | 8.71339 | 70278.252 | 92.02 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2425661 | 6.60056 | 53237.114 | 96.95 | | ^3A1 | 2 | 0.3082561 | 8.38808 | 67654.397 | 97.60 | | ^3A1 | 3 | 0.3122145 | 8.49579 | 68523.153 | 97.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2475186 | 6.73532 | 54324.048 | 92.52 | | ^1B1 | 2 | 0.3109469 | 8.46130 | 68244.958 | 92.43 | | ^1B1 | 3 | 0.3265580 | 8.88610 | 71671.201 | 92.62 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2467913 | 6.71553 | 54164.427 | 97.33 | | ^3B1 | 2 | 0.3099087 | 8.43305 | 68017.100 | 97.04 | | ^3B1 | 3 | 0.3246958 | 8.83542 | 71262.485 | 97.28 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2475186 | 6.73532 | 54324.048 | 92.52 | | ^1B2 | 2 | 0.3109469 | 8.46130 | 68244.958 | 92.43 | | ^1B2 | 3 | 0.3265580 | 8.88610 | 71671.201 | 92.62 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2467913 | 6.71553 | 54164.427 | 97.33 | | ^3B2 | 2 | 0.3099087 | 8.43305 | 68017.100 | 97.04 | | ^3B2 | 3 | 0.3246958 | 8.83542 | 71262.485 | 97.28 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3138814 | 8.54115 | 68889.010 | 92.57 | | ^1A2 | 2 | 0.3150856 | 8.57392 | 69153.296 | 92.79 | | ^1A2 | 3 | 0.3804947 | 10.35379 | 83508.927 | 92.30 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3122122 | 8.49573 | 68522.665 | 97.45 | | ^3A2 | 2 | 0.3148087 | 8.56638 | 69092.532 | 97.32 | | ^3A2 | 3 | 0.3795927 | 10.32924 | 83310.978 | 97.15 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0280176289 2 ^1A1 -106.9574479619 3 ^1A1 -106.9511178521 1 ^3A1 -107.0287629914 2 ^3A1 -106.9630730138 3 ^3A1 -106.9591146733 1 ^1B1 -107.0238105548 2 ^1B1 -106.9603822202 3 ^1B1 -106.9447711109 1 ^3B1 -107.0245378401 2 ^3B1 -106.9614204170 3 ^3B1 -106.9466333555 1 ^1B2 -107.0238105548 2 ^1B2 -106.9603822202 3 ^1B2 -106.9447711109 1 ^3B2 -107.0245378401 2 ^3B2 -106.9614204170 3 ^3B2 -106.9466333555 1 ^1A2 -106.9574477023 2 ^1A2 -106.9562435291 3 ^1A2 -106.8908344592 1 ^3A2 -106.9591168950 2 ^3A2 -106.9565203893 3 ^3A2 -106.8917363838 Total SCF energy: -106.9656180119 Total RSTAR energy: -107.2713291316 Total CCSD energy: -107.2640003015 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2827624 | 7.69436 | 62059.166 | 95.47 | | ^1A1 | 2 | 0.3425536 | 9.32136 | 75181.814 | 95.39 | | ^1A1 | 3 | 0.3577188 | 9.73402 | 78510.194 | 95.30 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2810196 | 7.64693 | 61676.674 | 98.38 | | ^3A1 | 2 | 0.3326100 | 9.05078 | 72999.451 | 98.67 | | ^3A1 | 3 | 0.3389787 | 9.22408 | 74397.218 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2787800 | 7.58599 | 61185.128 | 95.27 | | ^1B1 | 2 | 0.3484381 | 9.48148 | 76473.312 | 95.52 | | ^1B1 | 3 | 0.3584473 | 9.75385 | 78670.091 | 95.43 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2758107 | 7.50519 | 60533.457 | 98.46 | | ^3B1 | 2 | 0.3461408 | 9.41897 | 75969.131 | 98.46 | | ^3B1 | 3 | 0.3553114 | 9.66852 | 77981.845 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2787800 | 7.58599 | 61185.128 | 95.27 | | ^1B2 | 2 | 0.3484381 | 9.48148 | 76473.312 | 95.52 | | ^1B2 | 3 | 0.3584473 | 9.75385 | 78670.091 | 95.43 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2758107 | 7.50519 | 60533.457 | 98.46 | | ^3B2 | 2 | 0.3461408 | 9.41897 | 75969.131 | 98.46 | | ^3B2 | 3 | 0.3553114 | 9.66852 | 77981.845 | 98.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3425546 | 9.32139 | 75182.048 | 95.26 | | ^1A2 | 2 | 0.3438936 | 9.35782 | 75475.925 | 95.49 | | ^1A2 | 3 | 0.4153599 | 11.30252 | 91160.955 | 95.39 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3389782 | 9.22407 | 74397.125 | 98.57 | | ^3A2 | 2 | 0.3434092 | 9.34464 | 75369.613 | 98.49 | | ^3A2 | 3 | 0.4140497 | 11.26686 | 90873.398 | 98.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9812379334 2 ^1A1 -106.9214467486 3 ^1A1 -106.9062815315 1 ^3A1 -106.9829806942 2 ^3A1 -106.9313903282 3 ^3A1 -106.9250216303 1 ^1B1 -106.9852203442 2 ^1B1 -106.9155622487 3 ^1B1 -106.9055529886 1 ^3B1 -106.9881895725 2 ^3B1 -106.9178594663 3 ^3B1 -106.9086888704 1 ^1B2 -106.9852203442 2 ^1B2 -106.9155622487 3 ^1B2 -106.9055529886 1 ^3B2 -106.9881895725 2 ^3B2 -106.9178594663 3 ^3B2 -106.9086888704 1 ^1A2 -106.9214456813 2 ^1A2 -106.9201066786 3 ^1A2 -106.8486404255 1 ^3A2 -106.9250220571 2 ^3A2 -106.9205910747 3 ^3A2 -106.8499506296 Total SCF energy: -106.9656180119 Total RSTAR energy: -107.2640003015 Total CC3 energy: -107.2737834704 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2788570 | 7.58809 | 61202.041 | 91.63 | | ^1A1 | 2 | 0.3419691 | 9.30545 | 75053.549 | 92.47 | | ^1A1 | 3 | 0.3548807 | 9.65679 | 77887.302 | 91.46 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2774911 | 7.55092 | 60902.251 | 96.67 | | ^3A1 | 2 | 0.3337293 | 9.08124 | 73245.119 | 97.67 | | ^3A1 | 3 | 0.3391490 | 9.22871 | 74434.608 | 97.49 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2769944 | 7.53740 | 60793.253 | 91.91 | | ^1B1 | 2 | 0.3458051 | 9.40983 | 75895.441 | 91.92 | | ^1B1 | 3 | 0.3575668 | 9.72989 | 78476.844 | 92.18 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2749554 | 7.48192 | 60345.731 | 97.18 | | ^3B1 | 2 | 0.3440429 | 9.36188 | 75508.679 | 97.00 | | ^3B1 | 3 | 0.3548975 | 9.65725 | 77890.988 | 97.23 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2769944 | 7.53740 | 60793.253 | 91.91 | | ^1B2 | 2 | 0.3458051 | 9.40983 | 75895.441 | 91.92 | | ^1B2 | 3 | 0.3575668 | 9.72989 | 78476.844 | 92.18 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2749554 | 7.48192 | 60345.731 | 97.18 | | ^3B2 | 2 | 0.3440429 | 9.36188 | 75508.679 | 97.00 | | ^3B2 | 3 | 0.3548975 | 9.65725 | 77890.988 | 97.23 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3419712 | 9.30551 | 75054.008 | 92.20 | | ^1A2 | 2 | 0.3433474 | 9.34296 | 75356.034 | 92.40 | | ^1A2 | 3 | 0.4143825 | 11.27592 | 90946.441 | 92.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3391514 | 9.22878 | 74435.134 | 97.49 | | ^3A2 | 2 | 0.3430425 | 9.33466 | 75289.132 | 97.37 | | ^3A2 | 3 | 0.4133189 | 11.24698 | 90713.003 | 97.13 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9949264492 2 ^1A1 -106.9318143364 3 ^1A1 -106.9189028080 1 ^3A1 -106.9962923943 2 ^3A1 -106.9400541508 3 ^3A1 -106.9346344401 1 ^1B1 -106.9967890256 2 ^1B1 -106.9279783940 3 ^1B1 -106.9162166553 1 ^3B1 -106.9988280861 2 ^3B1 -106.9297406114 3 ^3B1 -106.9188860119 1 ^1B2 -106.9967890256 2 ^1B2 -106.9279783940 3 ^1B2 -106.9162166553 1 ^3B2 -106.9988280861 2 ^3B2 -106.9297406114 3 ^3B2 -106.9188860119 1 ^1A2 -106.9318122450 2 ^1A2 -106.9304361138 3 ^1A2 -106.8594009923 1 ^3A2 -106.9346320422 2 ^3A2 -106.9307409398 3 ^3A2 -106.8604646112 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 25019.597 33561.911 Date and time (Linux) : Thu Jan 23 07:00:18 2020 Host name : nazare082.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 hours 57 minutes 7 seconds Total wall time used in DALTON: 9 hours 19 minutes 24 seconds Date and time (Linux) : Thu Jan 23 07:00:18 2020 Host name : nazare082.cluster