************************************************************************ *************** 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 22:05:00 2020 Host name : nazare072.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 3.000 ******************************************************************* *********** 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 0.80909068 Isotope 1 3 : 0.00000000 0.00000000 -2.19090932 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 -2.1909093222 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8090906778 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 : 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.587532 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.913317 0.000000 1.000000 0.000000 IC 12.913317 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 39136.27 MHz ( 1.305445 cm-1) @ Nuclear repulsion energy : 9.000000000000 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 0.70908813 1.80232214 6.01189955 Time used in DERHAM is 0.11 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 4.16 seconds Total CPU time used in HERMIT: 4.45 seconds Total wall time used in HERMIT: 1.13 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 -26.383097 -2.496950 -1.598498 -0.721150 -0.182008 -0.107498 Huckel EWMO eigenvalues for symmetry : 2 -0.735913 -0.124087 Huckel EWMO eigenvalues for symmetry : 3 -0.735913 -0.124087 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 22:05:02 2020 Host name : nazare072.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 1.19 seconds WALL time used in FORMSUP is 0.60 seconds @ 1 -106.882237873 1.83D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.974855 @ MULPOP Li 0.89; F -0.89; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.964720007 9.21D-01 -8.25D-02 4 1 1 0 Virial theorem: -V/T = 2.015238 @ MULPOP Li 0.57; F -0.57; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.989774630 7.70D-02 -2.51D-02 4 1 1 0 Virial theorem: -V/T = 2.000764 @ MULPOP Li 0.57; F -0.57; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.990500254 2.37D-02 -7.26D-04 4 1 1 0 Virial theorem: -V/T = 2.000089 @ MULPOP Li 0.55; F -0.55; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -106.990573460 3.90D-03 -7.32D-05 4 1 1 0 Virial theorem: -V/T = 2.000289 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 6 -106.990577751 7.60D-04 -4.29D-06 4 1 1 0 Virial theorem: -V/T = 2.000285 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 7 -106.990577916 1.55D-04 -1.66D-07 4 1 1 0 Virial theorem: -V/T = 2.000285 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 8 -106.990577919 3.99D-05 -3.12D-09 4 1 1 0 Virial theorem: -V/T = 2.000287 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 9 -106.990577920 6.64D-06 -2.44D-10 4 1 1 0 Virial theorem: -V/T = 2.000287 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 10 -106.990577920 1.19D-06 -9.19D-12 4 1 1 0 Virial theorem: -V/T = 2.000287 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 11 -106.990577920 3.27D-07 -6.54D-13 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.990577919679 3.27D-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 -26.10888262 -2.43544249 -1.37461898 -0.49633416 -0.00857571 0.05050972 0.05348308 0.13374666 0.16612896 0.18120260 0.22541450 0.34272392 0.41804052 0.45427312 0.47930424 0.50566272 0.62796659 0.70851891 0.79321090 0.86161916 0.99122532 1.14845251 1.22174642 1.23782361 2 B1 -0.47280643 0.03124390 0.10519977 0.20035862 0.28636234 0.45872954 0.48558740 0.59121945 0.65509364 0.92139662 1.02171909 1.24202783 1.34511747 1.35423469 1.45799147 1.50563337 1.96007183 2.45117800 2.85193585 4.29120384 4.74384089 3 B2 -0.47280643 0.03124390 0.10519977 0.20035862 0.28636234 0.45872954 0.48558740 0.59121945 0.65509364 0.92139662 1.02171909 1.24202783 1.34511747 1.35423469 1.45799147 1.50563337 1.96007183 2.45117800 2.85193585 4.29120384 4.74384089 4 A2 0.16612896 0.45427312 0.50566272 0.99122532 1.22174642 1.23782361 1.33882715 1.97254838 2.13768780 4.83915208 5.73271510 12.13576669 12.13855280 15.21099717 15.52146912 31.74980634 E(LUMO) : -0.00857571 au (symmetry 1) - E(HOMO) : -0.47280643 au (symmetry 3) ------------------------------------------ gap : 0.46423072 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.481 0.920 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.990577919679 @ Nuclear repulsion: 9.000000000000 @ Electronic energy: -115.990577919679 @ Final gradient norm: 0.000000326972 Date and time (Linux) : Wed Jan 22 22:05:03 2020 Host name : nazare072.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 1.0041 0.0356 0.0128 0.0056 -0.0238 0.0565 2 Li :s 0.0000 0.0152 -0.0473 -0.1386 0.1219 0.0713 0.0124 3 Li :s 0.0002 0.0312 -0.0577 -0.2643 8.1182 -12.5821 34.6616 4 Li :s 0.0001 -0.0021 -0.0295 0.1823 -14.3817 22.8792 -61.6416 5 Li :s -0.0000 0.0002 0.0011 -0.0065 2.2313 -2.0347 6.4744 6 Li :pz 0.0000 -0.0243 -0.0239 -0.0709 -0.0252 -0.0229 0.0252 7 Li :pz 0.0002 0.0392 -0.0260 -0.0909 -0.1382 0.4075 0.1108 8 Li :pz -0.0000 0.0034 -0.0037 0.0226 -0.0611 -1.2493 0.0849 9 Li :pz 0.0000 -0.0008 0.0005 0.0014 -0.4100 1.4437 0.3457 10 Li :dxx 0.0000 -0.0007 0.0029 0.0061 -0.0279 0.0654 -0.0385 11 Li :dyy 0.0000 -0.0007 0.0029 0.0061 -0.0279 0.0654 -0.0385 12 Li :dzz -0.0000 -0.0031 -0.0065 -0.0132 0.0037 -0.0463 -0.1270 13 Li :dxx -0.0001 -0.0066 0.0128 0.0286 0.1346 -0.3239 0.2065 14 Li :dyy -0.0001 -0.0066 0.0128 0.0286 0.1346 -0.3239 0.2065 15 Li :dzz 0.0002 -0.0088 0.0021 -0.0115 -0.0179 0.2600 0.6040 16 Li :dxx -0.0000 -0.0001 0.0048 -0.0250 1.5578 -2.4289 6.8107 17 Li :dyy -0.0000 -0.0001 0.0048 -0.0250 1.5578 -2.4289 6.8107 18 Li :dzz -0.0000 0.0002 0.0021 0.0007 1.6309 -2.6450 6.5982 19 Li :fxxz 0.0000 -0.0024 0.0011 0.0080 0.0017 -0.0170 -0.0009 20 Li :fyyz 0.0000 -0.0024 0.0011 0.0080 0.0017 -0.0170 -0.0009 21 Li :fzzz -0.0000 -0.0037 -0.0043 -0.0060 0.0010 -0.0127 0.0004 22 Li :fxxz -0.0000 -0.0036 0.0013 0.0001 -0.0025 0.0191 0.0025 23 Li :fyyz -0.0000 -0.0036 0.0013 0.0001 -0.0025 0.0191 0.0025 24 Li :fzzz 0.0000 -0.0034 -0.0006 0.0074 -0.0052 0.0449 0.0049 25 Li :g500 0.0000 0.0003 -0.0004 -0.0013 -0.0065 0.0179 -0.0015 26 Li :g500 0.0000 0.0005 -0.0008 -0.0025 -0.0131 0.0357 -0.0031 27 Li :g500 -0.0000 0.0008 -0.0001 0.0014 -0.0024 -0.0017 -0.0331 28 Li :g500 0.0000 0.0003 -0.0004 -0.0013 -0.0065 0.0179 -0.0015 29 Li :g500 -0.0000 0.0008 -0.0001 0.0014 -0.0024 -0.0017 -0.0331 30 Li :g500 -0.0000 0.0003 -0.0011 0.0005 0.0041 -0.0179 -0.0311 31 F :s 1.0018 -0.0004 0.0084 -0.0003 0.0003 -0.0028 -0.0000 32 F :s 0.0070 0.0217 -0.9384 0.0614 -0.0205 -0.0544 -0.0149 33 F :s 0.0001 -0.0007 -0.0088 0.0077 -0.0057 0.0345 0.0005 34 F :s -0.0025 -0.0002 0.0120 -0.0036 -0.0170 0.0743 0.0096 35 F :s -0.0036 0.0066 0.0330 0.0565 0.0818 -0.5322 -0.0597 36 F :pz -0.0020 -0.0135 0.0272 0.9239 0.0223 0.0113 -0.0237 37 F :pz 0.0010 0.0025 -0.0021 0.0017 -0.0069 0.0344 0.0039 38 F :pz 0.0009 -0.0087 0.0071 -0.0497 0.0309 -0.1574 -0.0151 39 F :pz 0.0006 0.0000 -0.0130 0.0372 -0.0284 0.1601 0.0163 46 F :dxx 0.0003 -0.0006 -0.0066 0.0045 -0.0066 0.0394 0.0025 47 F :dyy 0.0003 -0.0006 -0.0066 0.0045 -0.0066 0.0394 0.0025 48 F :dzz 0.0003 0.0016 -0.0098 -0.0019 -0.0063 0.0365 0.0028 52 F :fxxz -0.0000 0.0009 -0.0008 0.0049 -0.0030 0.0155 0.0018 53 F :fyyz -0.0000 0.0009 -0.0008 0.0049 -0.0030 0.0155 0.0018 54 F :fzzz -0.0000 0.0006 -0.0000 0.0062 -0.0032 0.0166 0.0014 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0522 -0.0000 0.0775 0.0369 -0.0520 -0.0353 0.0000 2 Li :s 0.0756 -0.0000 0.3178 0.1242 -0.0134 0.1799 0.0000 3 Li :s 27.9876 -0.0000 59.7736 -7.9580 -48.1886 -49.3013 0.0000 4 Li :s -49.1618 -0.0000-102.6458 11.3580 83.5234 88.5500 -0.0000 5 Li :s 3.7297 -0.0000 6.6253 -0.9129 -4.2760 -4.1599 0.0000 6 Li :pz -0.0145 0.0000 -0.0424 0.0137 -0.0894 -0.0054 -0.0000 7 Li :pz -0.1226 -0.0000 -0.7101 -3.1493 -0.4421 2.6573 0.0000 8 Li :pz -1.5964 -0.0000 1.2288 2.2498 1.5637 -1.0482 0.0000 9 Li :pz 0.8886 0.0000 -0.5087 -0.7715 -0.4993 0.2940 -0.0000 10 Li :dxx -0.1600 -0.4005 -0.0309 -0.2602 0.1309 -0.3792 0.8449 11 Li :dyy -0.1600 0.4005 -0.0309 -0.2602 0.1309 -0.3792 -0.8449 12 Li :dzz 0.1396 -0.0000 -0.1211 0.2766 -0.4411 0.4553 0.0000 13 Li :dxx 0.7600 1.7970 0.2200 1.3315 -0.7593 1.5321 -3.9076 14 Li :dyy 0.7600 -1.7970 0.2200 1.3315 -0.7593 1.5321 3.9076 15 Li :dzz -0.8427 -0.0000 0.6788 -2.4721 2.4761 -1.0382 0.0000 16 Li :dxx 5.2787 -0.9010 12.0292 -1.6696 -10.0228 -11.4366 0.8346 17 Li :dyy 5.2787 0.9010 12.0292 -1.6696 -10.0228 -11.4366 -0.8346 18 Li :dzz 6.1939 0.0000 11.7313 -0.2084 -10.8354 -10.7378 -0.0000 19 Li :fxxz -0.0061 -0.0151 0.0205 0.0757 0.0127 -0.0393 -0.0771 20 Li :fyyz -0.0061 0.0151 0.0205 0.0757 0.0127 -0.0393 0.0771 21 Li :fzzz -0.0358 -0.0000 0.0318 -0.0488 0.0643 0.0479 0.0000 22 Li :fxxz 0.1103 0.0466 -0.0761 0.1907 -0.1934 -0.2747 0.2930 23 Li :fyyz 0.1103 -0.0466 -0.0761 0.1907 -0.1934 -0.2747 -0.2930 24 Li :fzzz 0.0719 0.0000 -0.0828 -0.1372 -0.1757 0.2668 -0.0000 25 Li :g500 -0.0448 -0.1369 0.0079 -0.0878 0.0381 -0.1416 0.2947 26 Li :g500 -0.0896 0.0000 0.0157 -0.1757 0.0762 -0.2832 -0.0000 27 Li :g500 0.0268 -0.1365 -0.0238 0.0571 -0.1534 -0.0376 0.2899 28 Li :g500 -0.0448 0.1369 0.0079 -0.0878 0.0381 -0.1416 -0.2947 29 Li :g500 0.0268 0.1365 -0.0238 0.0571 -0.1534 -0.0376 -0.2899 30 Li :g500 0.0636 -0.0000 -0.0286 0.0952 -0.1829 0.1635 0.0000 31 F :s -0.0007 -0.0000 0.0033 0.0118 0.0029 -0.0197 0.0000 32 F :s 0.0597 -0.0000 -0.0033 -0.0827 0.1281 -0.1325 0.0000 33 F :s 0.0064 0.0000 -0.0415 -0.1777 -0.0144 0.2424 -0.0000 34 F :s -0.0879 -0.0000 -0.0508 -0.5921 0.1363 0.5525 0.0000 35 F :s 0.5351 0.0000 0.3332 4.2048 -0.5530 -4.7984 -0.0000 36 F :pz -0.0575 0.0000 0.0618 -0.0795 -0.1050 0.0623 -0.0000 37 F :pz 0.0142 -0.0000 -0.0460 -0.0663 -0.0203 -0.0136 0.0000 38 F :pz -0.0511 0.0000 0.2029 0.3317 0.0747 0.0434 0.0000 39 F :pz -0.2094 -0.0000 -0.0789 -1.3570 0.2485 1.1432 0.0000 43 F :dxx -0.0004 -0.0003 -0.0028 -0.0145 -0.0002 0.0183 -0.0000 44 F :dyy -0.0004 0.0003 -0.0028 -0.0145 -0.0002 0.0183 0.0000 45 F :dzz 0.0017 0.0000 -0.0034 -0.0102 -0.0030 0.0173 -0.0000 46 F :dxx -0.0193 -0.0022 -0.0358 -0.2382 0.0203 0.2726 -0.0040 47 F :dyy -0.0193 0.0022 -0.0358 -0.2382 0.0203 0.2726 0.0040 48 F :dzz 0.0074 0.0000 -0.0439 -0.1876 -0.0216 0.2580 -0.0000 52 F :fxxz 0.0050 -0.0003 -0.0195 -0.0350 -0.0069 -0.0028 -0.0007 53 F :fyyz 0.0050 0.0003 -0.0195 -0.0350 -0.0069 -0.0028 0.0007 54 F :fzzz 0.0036 -0.0000 -0.0204 -0.0375 -0.0052 -0.0033 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.0255 -0.0127 0.0614 -0.0193 0.1038 -0.0250 0.0000 2 Li :px -0.0493 -0.1652 -0.3306 0.1648 1.6456 -0.1477 -0.0000 3 Li :px -0.0335 0.5368 2.1059 -0.9289 -2.6648 0.1793 -0.0000 4 Li :px 0.0039 -1.2717 -1.2793 0.3631 0.9171 -0.0517 -0.0000 5 Li :dxz -0.0215 0.1110 -0.1904 -0.8604 0.3058 1.3138 0.0000 6 Li :dxz 0.0167 -0.4788 0.8104 3.8627 -1.5219 -6.0368 -0.0000 7 Li :dxz -0.0349 0.2496 -0.5482 -1.7902 0.4105 1.3761 0.0000 8 Li :fxxx 0.0013 0.0095 0.0302 -0.0047 -0.0766 0.0485 -0.0815 9 Li :fxyy 0.0013 0.0095 0.0302 -0.0047 -0.0766 0.0485 0.2444 10 Li :fxzz -0.0062 0.0114 0.0278 -0.0628 -0.0741 -0.1584 0.0000 11 Li :fxxx 0.0018 -0.0245 -0.0670 0.0106 0.1985 -0.1566 0.2627 12 Li :fxyy 0.0018 -0.0245 -0.0670 0.0106 0.1985 -0.1566 -0.7880 13 Li :fxzz -0.0036 -0.0234 -0.0609 0.1452 0.1856 0.6388 -0.0000 14 Li :g500 -0.0012 0.0372 -0.0628 -0.2934 0.1093 0.4615 -0.0072 15 Li :g500 -0.0012 0.0372 -0.0628 -0.2934 0.1093 0.4615 0.0217 16 Li :g500 -0.0038 0.0381 -0.0627 -0.2982 0.1097 0.4653 0.0000 17 F :px -0.9189 0.0574 -0.0885 0.1815 -0.1053 0.0352 0.0000 18 F :px 0.0062 0.0009 0.0007 0.0213 -0.0092 -0.0379 -0.0000 19 F :px 0.0103 -0.0032 -0.0019 -0.1197 0.0403 0.1497 0.0000 20 F :px -0.0541 0.0083 -0.0151 0.1095 -0.0625 -0.2566 -0.0000 23 F :dxz 0.0093 0.0034 -0.0013 -0.0269 -0.0117 -0.0017 0.0000 27 F :fxxx -0.0016 0.0002 0.0003 0.0136 -0.0046 -0.0166 0.0001 28 F :fxyy -0.0016 0.0002 0.0003 0.0136 -0.0046 -0.0166 -0.0004 29 F :fxzz -0.0031 0.0003 -0.0003 0.0147 -0.0027 -0.0071 -0.0000 Orbital 8 9 10 11 1 Li :px -0.0774 0.3316 0.0053 -0.0587 2 Li :px -0.6049 -0.2488 -0.9553 0.2138 3 Li :px -0.0380 2.3722 -0.0292 -0.0302 4 Li :px 0.0190 -0.6417 0.0146 -0.0002 5 Li :dxz 1.6020 0.0379 -0.9820 -2.8807 6 Li :dxz -7.4076 -0.4620 2.6453 11.1642 7 Li :dxz 1.0111 0.0772 -0.8733 -1.1248 8 Li :fxxx -0.0720 0.1663 0.0336 -0.0388 9 Li :fxyy -0.0720 0.1663 0.0336 -0.0388 10 Li :fxzz 0.2583 0.2240 -0.1464 0.2761 11 Li :fxxx 0.2301 -0.4609 0.0921 0.0186 12 Li :fxyy 0.2301 -0.4609 0.0921 0.0186 13 Li :fxzz -0.9095 -0.5999 -0.6015 0.1822 14 Li :g500 0.5389 0.0191 -0.3291 -0.9961 15 Li :g500 0.5389 0.0191 -0.3291 -0.9961 16 Li :g500 0.5454 0.0256 -0.4015 -0.9886 17 F :px 0.2977 0.0250 -0.3131 0.2813 18 F :px 0.2188 0.0359 0.8043 -0.5067 19 F :px -0.9210 -0.1416 -3.6389 2.2757 20 F :px 1.2635 0.1685 3.4723 -1.7991 23 F :dxz 0.0469 0.0162 -0.1066 0.0606 24 F :fxxx 0.0024 0.0000 0.0154 -0.0092 25 F :fxyy 0.0024 0.0000 0.0154 -0.0092 26 F :fxzz 0.0038 0.0009 0.0142 -0.0071 27 F :fxxx 0.0921 0.0138 0.3685 -0.2250 28 F :fxyy 0.0921 0.0138 0.3685 -0.2250 29 F :fxzz 0.0860 0.0119 0.3736 -0.2392 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.0255 -0.0127 0.0614 -0.0193 0.1038 -0.0250 0.0000 2 Li :py -0.0493 -0.1652 -0.3306 0.1648 1.6456 -0.1477 -0.0000 3 Li :py -0.0335 0.5368 2.1059 -0.9289 -2.6648 0.1793 -0.0000 4 Li :py 0.0039 -1.2717 -1.2793 0.3631 0.9171 -0.0517 -0.0000 5 Li :dyz -0.0215 0.1110 -0.1904 -0.8604 0.3058 1.3138 0.0000 6 Li :dyz 0.0167 -0.4788 0.8104 3.8627 -1.5219 -6.0368 -0.0000 7 Li :dyz -0.0349 0.2496 -0.5482 -1.7902 0.4105 1.3761 0.0000 8 Li :fxxy 0.0013 0.0095 0.0302 -0.0047 -0.0766 0.0485 0.2444 9 Li :fyyy 0.0013 0.0095 0.0302 -0.0047 -0.0766 0.0485 -0.0815 10 Li :fyzz -0.0062 0.0114 0.0278 -0.0628 -0.0741 -0.1584 0.0000 11 Li :fxxy 0.0018 -0.0245 -0.0670 0.0106 0.1985 -0.1566 -0.7880 12 Li :fyyy 0.0018 -0.0245 -0.0670 0.0106 0.1985 -0.1566 0.2627 13 Li :fyzz -0.0036 -0.0234 -0.0609 0.1452 0.1856 0.6388 0.0000 14 Li :g500 -0.0012 0.0372 -0.0628 -0.2934 0.1093 0.4615 0.0217 15 Li :g500 -0.0012 0.0372 -0.0628 -0.2934 0.1093 0.4615 -0.0072 16 Li :g500 -0.0038 0.0381 -0.0627 -0.2982 0.1097 0.4653 0.0000 17 F :py -0.9189 0.0574 -0.0885 0.1815 -0.1053 0.0352 0.0000 18 F :py 0.0062 0.0009 0.0007 0.0213 -0.0092 -0.0379 -0.0000 19 F :py 0.0103 -0.0032 -0.0019 -0.1197 0.0403 0.1497 0.0000 20 F :py -0.0541 0.0083 -0.0151 0.1095 -0.0625 -0.2566 -0.0000 23 F :dyz 0.0093 0.0034 -0.0013 -0.0269 -0.0117 -0.0017 0.0000 27 F :fxxy -0.0016 0.0002 0.0003 0.0136 -0.0046 -0.0166 -0.0004 28 F :fyyy -0.0016 0.0002 0.0003 0.0136 -0.0046 -0.0166 0.0001 29 F :fyzz -0.0031 0.0003 -0.0003 0.0147 -0.0027 -0.0071 -0.0000 Orbital 8 9 10 11 1 Li :py -0.0774 0.3316 0.0053 -0.0587 2 Li :py -0.6049 -0.2488 -0.9553 0.2138 3 Li :py -0.0380 2.3722 -0.0292 -0.0302 4 Li :py 0.0190 -0.6417 0.0146 -0.0002 5 Li :dyz 1.6020 0.0379 -0.9820 -2.8807 6 Li :dyz -7.4076 -0.4620 2.6453 11.1642 7 Li :dyz 1.0111 0.0772 -0.8733 -1.1248 8 Li :fxxy -0.0720 0.1663 0.0336 -0.0388 9 Li :fyyy -0.0720 0.1663 0.0336 -0.0388 10 Li :fyzz 0.2583 0.2240 -0.1464 0.2761 11 Li :fxxy 0.2301 -0.4609 0.0921 0.0186 12 Li :fyyy 0.2301 -0.4609 0.0921 0.0186 13 Li :fyzz -0.9095 -0.5999 -0.6015 0.1822 14 Li :g500 0.5389 0.0191 -0.3291 -0.9961 15 Li :g500 0.5389 0.0191 -0.3291 -0.9961 16 Li :g500 0.5454 0.0256 -0.4015 -0.9886 17 F :py 0.2977 0.0250 -0.3131 0.2813 18 F :py 0.2188 0.0359 0.8043 -0.5067 19 F :py -0.9210 -0.1416 -3.6389 2.2757 20 F :py 1.2635 0.1685 3.4723 -1.7991 23 F :dyz 0.0469 0.0162 -0.1066 0.0606 24 F :fxxy 0.0024 0.0000 0.0154 -0.0092 25 F :fyyy 0.0024 0.0000 0.0154 -0.0092 26 F :fyzz 0.0038 0.0009 0.0142 -0.0071 27 F :fxxy 0.0921 0.0138 0.3685 -0.2250 28 F :fyyy 0.0921 0.0138 0.3685 -0.2250 29 F :fyzz 0.0860 0.0119 0.3736 -0.2392 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.8011 -1.6898 0.7933 3.0941 0.0949 0.0000 -0.2413 2 Li :dxy -3.5939 7.8152 -3.7459 -11.5258 -0.3687 -0.0000 0.8925 3 Li :dxy 1.8019 -1.6691 0.7291 1.4465 0.0427 0.0000 -0.0953 4 Li :fxyz 0.0301 0.1541 0.3636 -0.1475 0.2059 0.0000 -1.5478 5 Li :fxyz -0.0931 -0.5859 -1.1373 0.0798 -0.1691 -0.0000 1.0234 6 Li :g500 0.2737 -0.5894 0.2754 1.0741 0.1431 -0.2887 -0.0766 7 Li :g500 0.2737 -0.5894 0.2754 1.0741 0.1431 0.2887 -0.0766 8 Li :g500 0.2730 -0.5799 0.3051 1.0885 -0.6126 0.0000 -0.1353 10 F :dxy 0.0005 0.0001 -0.0054 0.0010 -0.0016 -0.0000 -0.0118 11 F :dxy 0.0044 0.0080 -0.0076 0.0042 -0.0031 0.0000 -0.1056 13 F :fxyz 0.0007 0.0015 0.0085 -0.0003 -0.0328 0.0000 -0.0132 Orbital 8 9 10 1 Li :dxy -0.8196 -0.1168 0.1626 2 Li :dxy 9.9128 0.4447 -0.3551 3 Li :dxy -0.9578 -0.0302 0.0369 4 Li :fxyz 0.0088 -0.4853 0.2836 5 Li :fxyz -0.0083 0.0152 -0.1600 6 Li :g500 -1.0951 -0.0074 0.0194 7 Li :g500 -1.0951 -0.0074 0.0194 8 Li :g500 -1.0945 -0.4490 0.1228 9 F :dxy -0.0008 0.0010 -0.0314 10 F :dxy -0.0011 0.1288 -0.0285 11 F :dxy -0.0041 1.2823 -0.0156 12 F :fxyz 0.0009 -0.0000 -0.0927 13 F :fxyz -0.0076 0.0096 1.0521 14 F :g500 -0.0001 -0.0280 -0.0214 15 F :g500 -0.0001 -0.0280 -0.0214 16 F :g500 0.0002 -0.0273 -0.0225 Total CPU time used in SIRIUS : 2.57 seconds Total wall time used in SIRIUS : 0.94 seconds Date and time (Linux) : Wed Jan 22 22:05:03 2020 Host name : nazare072.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 -26.1089 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4354 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 : -107.2981512415979068 Iter. 1: Coupled cluster CC2 energy : -107.2979818286360540 Iter. 2: Coupled cluster CC2 energy : -107.3012816482092262 Iter. 3: Coupled cluster CC2 energy : -107.3024884029327950 Iter. 4: Coupled cluster CC2 energy : -107.3023784456585759 Iter. 5: Coupled cluster CC2 energy : -107.3023615103775512 Iter. 6: Coupled cluster CC2 energy : -107.3023979159838461 Iter. 7: Coupled cluster CC2 energy : -107.3024034709385148 Iter. 8: Coupled cluster CC2 energy : -107.3024008044935869 Iter. 9: Coupled cluster CC2 energy : -107.3024007064328487 Iter. 10: Coupled cluster CC2 energy : -107.3024005048400653 Iter. 11: Coupled cluster CC2 energy : -107.3024004264986075 Iter. 12: Coupled cluster CC2 energy : -107.3024004604190367 Iter. 13: Coupled cluster CC2 energy : -107.3024004676060912 CC2 energy converged to within 0.10D-07 is -107.302400467606 Final 2-norm of the CC vector function: 9.78095615D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9905779197 Total MP2 energy: -107.2981512416 Total CC2 energy: -107.3024004676 +--------------------------------------------+ ! 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 0.2195304655 5.9737278432 2 0.2701385068 7.3508426979 3 0.2751024039 7.4859172100 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.082870002079432 @@ 1 2 -107.032261960824954 @@ 1 3 -107.027298063693408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7635 % Double Excitation Contribution : 8.2365 % ||T1||/||T2|| : 3.3378 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 | | 0.830998 | | 1 1 | 2 2 | 58 | | 0.390552 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.058751 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.073095 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.063967 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.073095 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.063967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.191587 Printed all double excitations greater than 0.057398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0183 % Double Excitation Contribution : 7.9817 % ||T1||/||T2|| : 3.3954 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 | | 0.572081 | | 2 2 | 2 1 | 114 | | -0.322459 | | 3 3 | 1 1 | 144 | | -0.572081 | | 3 3 | 2 1 | 145 | | 0.322459 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.064082 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.064082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.191852 Printed all double excitations greater than 0.056504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9118 % Double Excitation Contribution : 9.0882 % ||T1||/||T2|| : 3.1628 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 | | 0.594313 | | 2 2 | 2 1 | 114 | | -0.294378 | | 3 3 | 1 1 | 144 | | 0.594313 | | 3 3 | 2 1 | 145 | | -0.294378 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.065395 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.065395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.190695 Printed all double excitations greater than 0.060293 -------------------------- 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 0.2184983746 5.9456432209 2 0.2659264482 7.2362267545 3 0.2690833824 7.3221313022 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.083902092991337 @@ 1 2 -107.036474019372960 @@ 1 3 -107.033317085236277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7438 % Double Excitation Contribution (+/-): 1.1837 % / 2.0725 % ||T1||/||T2|| : 5.4507 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 | | 0.846153 | | 1 1 | 2 2 | 58 | | 0.404943 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.037137 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.037137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.196717 Printed all double excitations greater than 0.036090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2576 % Double Excitation Contribution (+/-): 1.1005 % / 1.6419 % ||T1||/||T2|| : 5.9552 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 | | 0.568110 | | 2 2 | 2 1 | 114 | | -0.342404 | | 3 3 | 1 1 | 144 | | 0.568110 | | 3 3 | 2 1 | 145 | | -0.342404 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | 0.007561 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.008200 | | 2 1 2 1 | 1 23 1 1 | 113 23 | (+) 6351 | 0.006629 | | 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | -0.007804 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.006635 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.008298 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.008660 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.008235 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.008608 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.009127 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.009843 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.010840 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.011298 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.006692 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.016260 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.017253 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.008711 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.009227 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.009266 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.009663 | | 2 1 2 1 | 1 15 1 2 | 113 71 | (-) 6399 | 0.006718 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.011743 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.012591 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006983 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007448 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.014323 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.015123 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.008362 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.008785 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (+) 6412 | 0.006788 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | -0.007159 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | 0.007561 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.008200 | | 3 1 3 1 | 1 23 1 1 | 144 23 | (+) 10319 | 0.006629 | | 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.007804 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.006635 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.008298 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.008660 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.008235 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.008608 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.009127 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.009843 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.010840 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.011298 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.006692 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.016260 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.017253 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.008711 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.009227 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.009266 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.009663 | | 3 1 3 1 | 1 15 1 2 | 144 71 | (-) 10367 | 0.006718 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.011743 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.012591 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006983 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007448 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.014323 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.015123 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.008362 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.008785 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (+) 10380 | 0.006788 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | -0.007159 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.011258 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.026151 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.013506 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.024244 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.016211 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.012534 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.008222 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.007352 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.011832 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.006700 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.013806 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.008449 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.007512 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.024673 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.022143 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.009767 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.025264 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.022705 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.013563 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.011659 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.019411 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.021114 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.012789 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.014123 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.009633 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.010858 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.007366 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.022143 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.009767 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.017711 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.014880 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.010245 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.009870 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.010906 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.011950 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.007280 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.025264 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.022705 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.014880 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.010245 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.009054 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.013563 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.011659 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.009870 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.019411 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021114 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.010906 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011950 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.012789 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.014123 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.007280 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.009633 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.010858 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.007366 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.011258 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.026151 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.013506 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.024244 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.016211 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.012534 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008222 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.007352 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.011832 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.006700 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.013806 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.008449 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.007512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.197239 Printed all double excitations greater than 0.006624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1115 % Double Excitation Contribution (+/-): 0.8621 % / 2.0265 % ||T1||/||T2|| : 5.7983 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 | | -0.581396 | | 2 2 | 2 1 | 114 | | 0.334487 | | 3 3 | 1 1 | 144 | | 0.581396 | | 3 3 | 2 1 | 145 | | -0.334487 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.007745 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.008455 | | 2 1 2 1 | 1 23 1 1 | 113 23 | (+) 6351 | -0.006807 | | 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | 0.008012 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.008338 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.009064 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.008350 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.008965 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.009339 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.010269 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.010986 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.011739 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.016614 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.017838 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.008433 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.009173 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.009452 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.009962 | | 2 1 2 1 | 1 15 1 2 | 113 71 | (-) 6399 | -0.006916 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.012032 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.012961 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006816 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.007360 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.014695 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.015542 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008189 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.008641 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (+) 6412 | -0.006980 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | 0.007335 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | 0.007745 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.008455 | | 3 1 3 1 | 1 23 1 1 | 144 23 | (+) 10319 | 0.006807 | | 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.008012 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.008338 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.009064 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.008350 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.008965 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.009339 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.010269 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.010986 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.011739 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.016614 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.017838 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.008433 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.009173 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.009452 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.009962 | | 3 1 3 1 | 1 15 1 2 | 144 71 | (-) 10367 | 0.006916 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.012032 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.012961 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006816 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007360 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.014695 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.015542 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.008189 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.008641 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (+) 10380 | 0.006980 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | -0.007335 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.011954 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.027333 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.014068 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.025013 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.016669 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.012875 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008424 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.007538 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.012000 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.013708 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.008297 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.007401 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.027653 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.009672 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.024574 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.022166 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.028031 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.011305 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.015068 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.020426 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021481 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.013508 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.014184 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.010361 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.010727 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | -0.007188 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.007135 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.009672 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.024574 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.019259 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.009722 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.015823 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.010657 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.011227 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.011525 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.022166 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.028031 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.009722 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.015823 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.009212 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.011305 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.015068 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.010657 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.020426 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021481 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.011227 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011525 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.013508 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.014184 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.010361 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.010727 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | 0.007188 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.007135 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.011954 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.027333 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.014068 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.025013 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.016669 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.012875 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008424 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.007538 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.012000 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.013708 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.008297 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.007401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.197090 Printed all double excitations greater than 0.006798 ******************************************************************************* -------------------------- 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. 65 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2069707195 5.6319597690 2 0.2835602414 7.7160666767 3 0.2868306339 7.8050585810 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.095429748090240 @@ 2 2 -107.018840226158616 @@ 2 3 -107.015569833750064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6187 % Double Excitation Contribution : 8.3813 % ||T1||/||T2|| : 3.3063 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 | | 0.829484 | | 1 2 | 2 1 | 64 | | 0.391807 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.061971 | | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.083940 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.070757 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.072524 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.062136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9309 Printed all single excitations greater than 0.191435 Printed all double excitations greater than 0.057901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8791 % Double Excitation Contribution : 8.1209 % ||T1||/||T2|| : 3.3636 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 | | -0.806306 | | 2 1 | 2 2 | 33 | | 0.459415 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.074054 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.062480 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.072560 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.061941 | | 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | 0.058248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.191707 Printed all double excitations greater than 0.056994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8495 % Double Excitation Contribution : 8.1505 % ||T1||/||T2|| : 3.3570 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 | | -0.192537 | | 1 2 | 2 1 | 64 | | 0.540990 | | 1 2 | 3 1 | 65 | | 0.653257 | | 1 2 | 4 1 | 66 | | -0.298901 | | 1 2 | 7 1 | 69 | | 0.242925 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | -0.058614 | | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | -0.058452 | | 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | -0.067703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.191676 Printed all double excitations greater than 0.057098 ******************************************************************************* -------------------------- 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. 65 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2065140261 5.6195325094 2 0.2826753946 7.6919887695 3 0.2847924078 7.7495956293 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.095886441489910 @@ 2 2 -107.019725072992529 @@ 2 3 -107.017608059785985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9244 % Double Excitation Contribution (+/-): 0.9813 % / 2.0942 % ||T1||/||T2|| : 5.6137 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 | | 0.847277 | | 1 2 | 2 1 | 64 | | 0.408765 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.041885 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.036036 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.036989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.196900 Printed all double excitations greater than 0.035075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8787 % Double Excitation Contribution (+/-): 1.0738 % / 2.0475 % ||T1||/||T2|| : 5.5711 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 | | -0.818867 | | 2 1 | 2 2 | 33 | | 0.476799 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.036985 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.036771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.196854 Printed all double excitations greater than 0.035335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9770 % Double Excitation Contribution (+/-): 0.9707 % / 2.0523 % ||T1||/||T2|| : 5.6639 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 | | -0.220099 | | 1 2 | 2 1 | 64 | | 0.547427 | | 1 2 | 3 1 | 65 | | 0.651296 | | 1 2 | 4 1 | 66 | | -0.320038 | | 1 2 | 7 1 | 69 | | 0.271314 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 26 1 2 | 1 82 | (-) 10855 | -0.007102 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | -0.007429 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | 0.009122 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.013379 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.007319 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.010217 | | 2 1 1 1 | 3 27 2 2 | 34 83 | (-) 11022 | 0.007873 | | 2 1 1 1 | 5 27 2 2 | 36 83 | (-) 11024 | -0.008316 | | 2 1 1 1 | 6 27 2 2 | 37 83 | (-) 11025 | 0.010528 | | 2 1 1 1 | 7 27 2 2 | 38 83 | (-) 11026 | 0.010101 | | 2 1 1 1 | 10 27 2 2 | 41 83 | (-) 11029 | 0.017243 | | 2 1 1 1 | 13 27 2 2 | 44 83 | (-) 11032 | 0.008072 | | 2 1 1 1 | 14 27 2 2 | 45 83 | (-) 11033 | 0.007932 | | 2 1 1 1 | 15 27 2 2 | 46 83 | (-) 11034 | -0.011758 | | 2 1 1 1 | 17 27 2 2 | 48 83 | (-) 11036 | -0.014428 | | 2 1 1 1 | 21 28 1 2 | 21 84 | (-) 11143 | -0.007473 | | 2 1 1 1 | 27 28 1 2 | 27 84 | (-) 11149 | -0.009554 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.007259 | | 2 1 1 1 | 6 28 2 2 | 37 84 | (-) 11159 | -0.009083 | | 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | -0.019412 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.014033 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | -0.007183 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | -0.008822 | | 2 1 1 1 | 9 29 1 2 | 9 85 | (-) 11265 | 0.008667 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | -0.013857 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | 0.015208 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | 0.017413 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.018834 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.026702 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.029118 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.013272 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.014363 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.022335 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.024092 | | 2 1 1 1 | 1 29 2 2 | 32 85 | (+) 11288 | 0.015895 | | 2 1 1 1 | 1 29 2 2 | 32 85 | (-) 11288 | -0.017112 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.011228 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.012133 | | 2 1 1 1 | 7 29 2 2 | 38 85 | (+) 11294 | 0.007473 | | 2 1 1 1 | 7 29 2 2 | 38 85 | (-) 11294 | -0.007924 | | 2 1 1 1 | 9 29 2 2 | 40 85 | (+) 11296 | -0.007283 | | 2 1 1 1 | 9 29 2 2 | 40 85 | (-) 11296 | 0.007723 | | 2 1 1 1 | 3 30 2 2 | 34 86 | (-) 11424 | 0.010114 | | 2 1 1 1 | 4 30 2 2 | 35 86 | (-) 11425 | -0.012871 | | 2 1 1 1 | 5 30 2 2 | 36 86 | (-) 11426 | 0.008598 | | 2 1 1 1 | 8 30 2 2 | 39 86 | (-) 11429 | -0.012525 | | 2 1 1 1 | 10 30 2 2 | 41 86 | (-) 11431 | 0.008020 | | 2 1 1 1 | 27 32 2 2 | 58 88 | (+) 11716 | -0.007741 | | 2 1 1 1 | 28 32 2 2 | 59 88 | (+) 11717 | -0.008904 | | 2 1 1 1 | 21 34 1 2 | 21 90 | (-) 11947 | 0.008316 | | 2 1 1 1 | 25 34 1 2 | 25 90 | (-) 11951 | 0.008498 | | 2 1 1 1 | 27 34 1 2 | 27 90 | (-) 11953 | -0.007588 | | 2 1 1 1 | 21 34 2 2 | 52 90 | (-) 11978 | 0.008919 | | 2 1 1 1 | 25 34 2 2 | 56 90 | (-) 11982 | 0.007971 | | 2 1 1 1 | 27 34 2 2 | 58 90 | (-) 11984 | -0.007027 | | 2 1 1 1 | 4 35 1 2 | 4 91 | (+) 12064 | 0.009101 | | 2 1 1 1 | 5 35 1 2 | 5 91 | (+) 12065 | 0.012255 | | 2 1 1 1 | 14 41 1 2 | 14 97 | (+) 12878 | -0.007284 | | 2 1 1 1 | 15 41 1 2 | 15 97 | (+) 12879 | -0.008721 | | 2 1 1 1 | 16 44 1 2 | 16 100 | (+) 13282 | 0.007106 | | 2 1 1 1 | 17 44 1 2 | 17 100 | (+) 13283 | 0.008094 | | 2 1 1 1 | 25 45 2 2 | 56 101 | (+) 13456 | -0.010866 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.013427 | | 2 1 1 1 | 2 48 1 2 | 2 104 | (+) 13804 | -0.013592 | | 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | -0.016416 | | 2 1 1 1 | 4 48 1 2 | 4 104 | (+) 13806 | 0.007742 | | 2 1 1 1 | 13 54 1 2 | 13 110 | (+) 14619 | -0.007724 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | -0.007578 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | 0.008176 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.011077 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.010703 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | 0.008404 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | -0.008726 | | 1 1 2 1 | 25 27 1 2 | 87 83 | (-) 11075 | 0.013659 | | 1 1 2 1 | 26 27 1 2 | 88 83 | (-) 11076 | -0.017490 | | 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | 0.026424 | | 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.013238 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.022622 | | 1 1 2 1 | 33 27 1 2 | 95 83 | (-) 11083 | -0.016475 | | 1 1 2 1 | 34 27 1 2 | 96 83 | (-) 11084 | 0.011599 | | 1 1 2 1 | 39 27 1 2 | 101 83 | (-) 11089 | -0.007370 | | 1 1 2 1 | 41 27 1 2 | 103 83 | (-) 11091 | 0.007351 | | 1 1 2 1 | 56 27 1 2 | 118 83 | (+) 11106 | -0.010934 | | 1 1 2 1 | 56 27 1 2 | 118 83 | (-) 11106 | 0.012442 | | 1 1 2 1 | 12 28 1 2 | 74 84 | (-) 11196 | 0.009858 | | 1 1 2 1 | 14 28 1 2 | 76 84 | (-) 11198 | -0.009835 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.012246 | | 1 1 2 1 | 16 28 1 2 | 78 84 | (-) 11200 | 0.012711 | | 1 1 2 1 | 19 28 1 2 | 81 84 | (-) 11203 | 0.020412 | | 1 1 2 1 | 22 28 1 2 | 84 84 | (-) 11206 | 0.010470 | | 1 1 2 1 | 23 28 1 2 | 85 84 | (-) 11207 | 0.009002 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.014518 | | 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.017355 | | 1 1 2 1 | 36 28 1 2 | 98 84 | (-) 11220 | -0.008136 | | 1 1 2 1 | 51 29 1 2 | 113 85 | (+) 11369 | 0.011124 | | 1 1 2 1 | 3 30 1 2 | 65 86 | (+) 11455 | -0.008248 | | 1 1 2 1 | 3 30 1 2 | 65 86 | (-) 11455 | 0.008958 | | 1 1 2 1 | 4 30 1 2 | 66 86 | (+) 11456 | 0.010057 | | 1 1 2 1 | 4 30 1 2 | 66 86 | (-) 11456 | -0.012767 | | 1 1 2 1 | 5 30 1 2 | 67 86 | (+) 11457 | -0.007032 | | 1 1 2 1 | 5 30 1 2 | 67 86 | (-) 11457 | 0.007436 | | 1 1 2 1 | 8 30 1 2 | 70 86 | (+) 11460 | 0.010173 | | 1 1 2 1 | 8 30 1 2 | 70 86 | (-) 11460 | -0.011529 | | 1 1 2 1 | 10 30 1 2 | 72 86 | (-) 11462 | 0.006975 | | 1 1 2 1 | 36 33 1 2 | 98 89 | (+) 11890 | 0.009763 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.009616 | | 1 1 2 1 | 45 33 1 2 | 107 89 | (-) 11899 | 0.007197 | | 1 1 2 1 | 48 42 1 2 | 110 98 | (+) 13108 | 0.007580 | | 1 1 2 1 | 49 42 1 2 | 111 98 | (+) 13109 | 0.009856 | | 4 1 3 1 | 3 26 1 2 | 121 82 | (-) 10975 | -0.008043 | | 4 1 3 1 | 13 26 1 2 | 131 82 | (-) 10985 | -0.007548 | | 4 1 3 1 | 1 27 1 2 | 119 83 | (+) 11107 | 0.013978 | | 4 1 3 1 | 1 27 1 2 | 119 83 | (-) 11107 | -0.015094 | | 4 1 3 1 | 2 27 1 2 | 120 83 | (+) 11108 | -0.021148 | | 4 1 3 1 | 2 27 1 2 | 120 83 | (-) 11108 | 0.024392 | | 4 1 3 1 | 3 27 1 2 | 121 83 | (+) 11109 | 0.010345 | | 4 1 3 1 | 3 27 1 2 | 121 83 | (-) 11109 | -0.011177 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (+) 11112 | -0.018335 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | 0.020172 | | 4 1 3 1 | 8 27 1 2 | 126 83 | (+) 11114 | 0.013512 | | 4 1 3 1 | 8 27 1 2 | 126 83 | (-) 11114 | -0.014541 | | 4 1 3 1 | 9 27 1 2 | 127 83 | (+) 11115 | -0.009233 | | 4 1 3 1 | 9 27 1 2 | 127 83 | (-) 11115 | 0.010134 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | 0.017088 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.021595 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.032987 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.016704 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.027432 | | 4 1 3 1 | 3 29 1 2 | 121 85 | (-) 11377 | -0.008732 | | 4 1 3 1 | 10 29 1 2 | 128 85 | (-) 11384 | 0.008197 | | 4 1 3 1 | 6 38 1 2 | 124 94 | (+) 12586 | 0.015714 | | 4 1 3 1 | 7 38 1 2 | 125 94 | (+) 12587 | 0.018979 | | 4 1 3 1 | 8 38 1 2 | 126 94 | (+) 12588 | -0.007825 | | 2 2 1 2 | 1 5 1 1 | 1 117 | (+) 15545 | -0.007717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196954 Printed all double excitations greater than 0.006955 ******************************************************************************* -------------------------- 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. 81 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2069707195 5.6319597690 2 0.2835602414 7.7160666767 3 0.2868306339 7.8050585810 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.095429748090226 @@ 3 2 -107.018840226158616 @@ 3 3 -107.015569833750064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6187 % Double Excitation Contribution : 8.3813 % ||T1||/||T2|| : 3.3063 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 | | 0.829484 | | 1 3 | 2 1 | 80 | | 0.391807 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.072524 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.062136 | | 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.061971 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.083940 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.070757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9309 Printed all single excitations greater than 0.191435 Printed all double excitations greater than 0.057901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8791 % Double Excitation Contribution : 8.1209 % ||T1||/||T2|| : 3.3636 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 | | -0.806306 | | 3 1 | 2 2 | 33 | | 0.459415 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.072560 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.061941 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.074054 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.062480 | | 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | 0.058248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.191707 Printed all double excitations greater than 0.056994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8495 % Double Excitation Contribution : 8.1505 % ||T1||/||T2|| : 3.3570 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 | | -0.192537 | | 1 3 | 2 1 | 80 | | 0.540990 | | 1 3 | 3 1 | 81 | | 0.653257 | | 1 3 | 4 1 | 82 | | -0.298901 | | 1 3 | 7 1 | 85 | | 0.242925 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | -0.058452 | | 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | -0.058614 | | 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | -0.067703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.191676 Printed all double excitations greater than 0.057098 ******************************************************************************* -------------------------- 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. 81 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2065140261 5.6195325094 2 0.2826753946 7.6919887695 3 0.2847924078 7.7495956293 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.095886441489881 @@ 3 2 -107.019725072992529 @@ 3 3 -107.017608059785971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9244 % Double Excitation Contribution (+/-): 0.9813 % / 2.0942 % ||T1||/||T2|| : 5.6137 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 | | 0.847277 | | 1 3 | 2 1 | 80 | | 0.408765 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.036989 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.041885 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.036036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.196900 Printed all double excitations greater than 0.035075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8787 % Double Excitation Contribution (+/-): 1.0738 % / 2.0475 % ||T1||/||T2|| : 5.5711 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 | | -0.818867 | | 3 1 | 2 2 | 33 | | 0.476799 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.036771 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.036985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.196854 Printed all double excitations greater than 0.035335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9770 % Double Excitation Contribution (+/-): 0.9707 % / 2.0523 % ||T1||/||T2|| : 5.6639 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 | | -0.220099 | | 1 3 | 2 1 | 80 | | 0.547427 | | 1 3 | 3 1 | 81 | | 0.651296 | | 1 3 | 4 1 | 82 | | -0.320038 | | 1 3 | 7 1 | 85 | | 0.271314 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | 0.008176 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.010703 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | -0.008726 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | -0.007429 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | 0.009122 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.013379 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.007319 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.010217 | | 3 1 1 1 | 4 48 1 2 | 4 104 | (-) 13806 | 0.007873 | | 3 1 1 1 | 6 48 1 2 | 6 104 | (-) 13808 | -0.008316 | | 3 1 1 1 | 7 48 1 2 | 7 104 | (-) 13809 | 0.010528 | | 3 1 1 1 | 8 48 1 2 | 8 104 | (-) 13810 | 0.010101 | | 3 1 1 1 | 11 48 1 2 | 11 104 | (-) 13813 | 0.017243 | | 3 1 1 1 | 14 48 1 2 | 14 104 | (-) 13816 | 0.008072 | | 3 1 1 1 | 15 48 1 2 | 15 104 | (-) 13817 | 0.007932 | | 3 1 1 1 | 16 48 1 2 | 16 104 | (-) 13818 | -0.011758 | | 3 1 1 1 | 18 48 1 2 | 18 104 | (-) 13820 | -0.014428 | | 3 1 1 1 | 26 48 2 2 | 57 104 | (-) 13859 | 0.012442 | | 3 1 1 1 | 27 48 2 2 | 58 104 | (-) 13860 | -0.015094 | | 3 1 1 1 | 28 48 2 2 | 59 104 | (-) 13861 | 0.024392 | | 3 1 1 1 | 29 48 2 2 | 60 104 | (-) 13862 | -0.011177 | | 3 1 1 1 | 7 49 1 2 | 7 105 | (-) 13943 | -0.009083 | | 3 1 1 1 | 13 49 2 2 | 44 105 | (-) 13980 | 0.009858 | | 3 1 1 1 | 15 49 2 2 | 46 105 | (-) 13982 | -0.009835 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.012246 | | 3 1 1 1 | 17 49 2 2 | 48 105 | (-) 13984 | 0.012711 | | 3 1 1 1 | 20 49 2 2 | 51 105 | (-) 13987 | 0.020412 | | 3 1 1 1 | 23 49 2 2 | 54 105 | (-) 13990 | 0.010470 | | 3 1 1 1 | 24 49 2 2 | 55 105 | (-) 13991 | 0.009002 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.014518 | | 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.017355 | | 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | -0.019412 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.014033 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | -0.007183 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | -0.008822 | | 3 1 1 1 | 10 50 1 2 | 10 106 | (-) 14080 | 0.008667 | | 3 1 1 1 | 4 51 1 2 | 4 107 | (-) 14208 | 0.008958 | | 3 1 1 1 | 5 51 1 2 | 5 107 | (-) 14209 | -0.012767 | | 3 1 1 1 | 6 51 1 2 | 6 107 | (-) 14210 | 0.007436 | | 3 1 1 1 | 9 51 1 2 | 9 107 | (-) 14213 | -0.011529 | | 3 1 1 1 | 11 51 1 2 | 11 107 | (-) 14215 | 0.006975 | | 3 1 1 1 | 4 51 2 2 | 35 107 | (-) 14239 | 0.010114 | | 3 1 1 1 | 5 51 2 2 | 36 107 | (-) 14240 | -0.012871 | | 3 1 1 1 | 6 51 2 2 | 37 107 | (-) 14241 | 0.008598 | | 3 1 1 1 | 9 51 2 2 | 40 107 | (-) 14244 | -0.012525 | | 3 1 1 1 | 11 51 2 2 | 42 107 | (-) 14246 | 0.008020 | | 3 1 1 1 | 28 53 1 2 | 28 109 | (+) 14500 | -0.007741 | | 3 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | -0.008904 | | 3 1 1 1 | 22 55 1 2 | 22 111 | (-) 14762 | 0.008316 | | 3 1 1 1 | 26 55 1 2 | 26 111 | (-) 14766 | 0.008498 | | 3 1 1 1 | 28 55 1 2 | 28 111 | (-) 14768 | -0.007588 | | 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | 0.020172 | | 4 1 2 1 | 3 48 1 2 | 65 104 | (-) 13867 | -0.014541 | | 4 1 2 1 | 4 48 1 2 | 66 104 | (-) 13868 | 0.010134 | | 4 1 2 1 | 6 49 1 2 | 68 105 | (-) 14004 | -0.008136 | | 4 1 2 1 | 6 54 1 2 | 68 110 | (+) 14674 | 0.009763 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.009616 | | 4 1 2 1 | 15 54 1 2 | 77 110 | (-) 14683 | 0.007197 | | 1 1 3 1 | 27 46 1 2 | 105 102 | (-) 13639 | -0.007102 | | 1 1 3 1 | 13 47 1 2 | 91 103 | (-) 13759 | -0.008043 | | 1 1 3 1 | 23 47 1 2 | 101 103 | (-) 13769 | -0.007548 | | 1 1 3 1 | 10 48 1 2 | 88 104 | (-) 13890 | 0.013659 | | 1 1 3 1 | 11 48 1 2 | 89 104 | (-) 13891 | -0.017490 | | 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | 0.026424 | | 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.013238 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.022622 | | 1 1 3 1 | 18 48 1 2 | 96 104 | (-) 13898 | -0.016475 | | 1 1 3 1 | 19 48 1 2 | 97 104 | (-) 13899 | 0.011599 | | 1 1 3 1 | 24 48 1 2 | 102 104 | (-) 13904 | -0.007370 | | 1 1 3 1 | 26 48 1 2 | 104 104 | (-) 13906 | 0.007351 | | 1 1 3 1 | 47 48 1 2 | 125 104 | (-) 13927 | -0.007473 | | 1 1 3 1 | 53 48 1 2 | 131 104 | (-) 13933 | -0.009554 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.007259 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | 0.015208 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.018834 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.029118 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.014363 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.024092 | | 1 1 3 1 | 27 49 1 2 | 105 105 | (-) 14041 | -0.017112 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.012133 | | 1 1 3 1 | 33 49 1 2 | 111 105 | (-) 14047 | -0.007924 | | 1 1 3 1 | 35 49 1 2 | 113 105 | (-) 14049 | 0.007723 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | 0.017088 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.021595 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.032987 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.016704 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.027432 | | 1 1 3 1 | 5 50 1 2 | 83 106 | (+) 14153 | 0.011124 | | 1 1 3 1 | 13 50 1 2 | 91 106 | (-) 14161 | -0.008732 | | 1 1 3 1 | 20 50 1 2 | 98 106 | (-) 14168 | 0.008197 | | 1 1 3 1 | 47 54 1 2 | 125 110 | (-) 14731 | 0.008919 | | 1 1 3 1 | 51 54 1 2 | 129 110 | (-) 14735 | 0.007971 | | 1 1 3 1 | 53 54 1 2 | 131 110 | (-) 14737 | -0.007027 | | 1 1 3 1 | 30 55 1 2 | 108 111 | (+) 14848 | 0.009101 | | 1 1 3 1 | 31 55 1 2 | 109 111 | (+) 14849 | 0.012255 | | 3 2 1 2 | 26 10 1 1 | 26 122 | (+) 16240 | -0.010866 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.013427 | | 1 2 3 2 | 16 3 1 1 | 94 115 | (+) 15370 | 0.015714 | | 1 2 3 2 | 17 3 1 1 | 95 115 | (+) 15371 | 0.018979 | | 1 2 3 2 | 18 3 1 1 | 96 115 | (+) 15372 | -0.007825 | | 1 2 3 2 | 40 5 1 1 | 118 117 | (+) 15662 | -0.007284 | | 1 2 3 2 | 41 5 1 1 | 119 117 | (+) 15663 | -0.008721 | | 1 2 3 2 | 2 7 1 1 | 80 119 | (+) 15892 | 0.007580 | | 1 2 3 2 | 3 7 1 1 | 81 119 | (+) 15893 | 0.009856 | | 1 2 3 2 | 42 8 1 1 | 120 120 | (+) 16066 | 0.007106 | | 1 2 3 2 | 43 8 1 1 | 121 120 | (+) 16067 | 0.008094 | | 1 2 3 2 | 28 12 1 1 | 106 124 | (+) 16588 | -0.013592 | | 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | -0.016416 | | 1 2 3 2 | 30 12 1 1 | 108 124 | (+) 16590 | 0.007742 | | 1 2 3 2 | 39 18 1 1 | 117 130 | (+) 17403 | -0.007724 | | 1 2 3 2 | 27 25 1 1 | 105 137 | (+) 18329 | -0.007717 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.011077 | | 4 1 1 2 | 16 32 2 1 | 32 94 | (+) 32090 | 0.021148 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | -0.008404 | | 4 1 1 2 | 4 38 1 1 | 4 100 | (+) 32626 | 0.018335 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.022335 | | 4 1 1 2 | 6 38 1 1 | 6 100 | (+) 32628 | -0.010173 | | 4 1 1 2 | 14 42 2 1 | 30 104 | (+) 33028 | 0.009233 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.011228 | | 4 1 1 2 | 13 52 2 1 | 29 114 | (+) 33967 | 0.007283 | | 3 1 2 2 | 14 29 1 1 | 46 91 | (+) 31822 | 0.010934 | | 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | 0.013857 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.026702 | | 3 1 2 2 | 2 32 1 1 | 34 94 | (+) 32092 | -0.010057 | | 3 1 2 2 | 11 49 1 1 | 43 111 | (+) 33699 | -0.007473 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | 0.007578 | | 2 1 3 2 | 23 30 1 1 | 86 92 | (+) 31956 | -0.013978 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | -0.017413 | | 2 1 3 2 | 25 30 1 1 | 88 92 | (+) 31958 | 0.008248 | | 2 1 3 2 | 9 33 1 1 | 72 95 | (+) 32224 | -0.010345 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.013272 | | 2 1 3 2 | 11 33 1 1 | 74 95 | (+) 32226 | 0.007032 | | 2 1 3 2 | 21 40 1 1 | 84 102 | (+) 32894 | -0.013512 | | 2 1 3 2 | 22 40 1 1 | 85 102 | (+) 32895 | -0.015895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196954 Printed all double excitations greater than 0.006955 ******************************************************************************* -------------------------- 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 0.2701386687 7.3508471040 2 0.2713622945 7.3841436546 3 0.3364695014 9.1558008770 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.032261798905921 @@ 4 2 -107.031038173146612 @@ 4 3 -106.965930966225059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3508 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 | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.571107 | | 2 3 | 2 1 | 65 | | -0.321910 | | 3 2 | 1 1 | 33 | | 0.571096 | | 3 2 | 2 1 | 34 | | -0.321904 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.058914 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.058916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9309 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 : 7.3841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9532 % Double Excitation Contribution : 8.0468 % ||T1||/||T2|| : 3.3804 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 | | -0.574268 | | 2 3 | 2 1 | 65 | | 0.319278 | | 3 2 | 1 1 | 33 | | 0.574432 | | 3 2 | 2 1 | 34 | | -0.319371 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.058595 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.058579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.191784 Printed all double excitations greater than 0.056734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3864 % Double Excitation Contribution : 8.6136 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.341343 | | 2 3 | 2 1 | 65 | | 0.554540 | | 3 2 | 1 1 | 33 | | 0.341492 | | 3 2 | 2 1 | 34 | | 0.554790 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.019088 | | 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.012747 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.016057 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.012436 | | 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | 0.015334 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.028324 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.041028 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.056073 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.031613 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.013193 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.012790 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.011907 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.011751 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.022134 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.022860 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.039121 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.017483 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.030965 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.022068 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.015421 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.047096 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.030799 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.024333 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.012379 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.015652 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.014003 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.025106 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.037061 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.049490 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.028441 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.014872 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.014020 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.023337 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.015710 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.019693 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.019466 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.034540 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.014555 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.027219 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.019594 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.013342 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.017384 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.017136 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.018967 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.022734 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.033824 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.019777 | | 2 1 3 1 | 16 6 1 2 | 79 62 | 23769 | -0.012464 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.025246 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.029917 | | 2 1 3 1 | 29 6 1 2 | 92 62 | 23782 | 0.014159 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.041667 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.026771 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.021315 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.014189 | | 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.012441 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.012415 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.014864 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.014014 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.023330 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.022131 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.022848 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.039099 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.017474 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.030956 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.022058 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.015414 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.017376 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.017128 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.018957 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.022723 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.033808 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.019767 | | 4 2 1 2 | 5 8 2 1 | 21 120 | 29163 | -0.012458 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.025234 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.029903 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.041012 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.056046 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.031598 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.047073 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.030784 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.024321 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.012373 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.015645 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.013997 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.015703 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.019078 | | 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.012741 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | 0.016050 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.012431 | | 3 2 2 2 | 2 8 1 1 | 34 120 | 29176 | 0.014153 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.025098 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.011904 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.011748 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.019690 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.019456 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.034521 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.014548 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.027212 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.019586 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.013335 | | 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | 0.015328 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.037045 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.049465 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.028427 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.041646 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.026758 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.021305 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.014183 | | 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.012437 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.028313 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.012413 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.013190 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.012786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.191192 Printed all double excitations greater than 0.011740 ******************************************************************************* -------------------------- 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 0.2690817828 7.3220877753 2 0.2711311047 7.3778526607 3 0.3361215006 9.1463312951 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.033318684820841 @@ 4 2 -107.031269362927716 @@ 4 3 -106.966278966968630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1115 % Double Excitation Contribution (+/-): 0.8621 % / 2.0265 % ||T1||/||T2|| : 5.7982 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 | | 0.581388 | | 2 3 | 2 1 | 65 | | -0.334547 | | 3 2 | 1 1 | 33 | | 0.581364 | | 3 2 | 2 1 | 34 | | -0.334533 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.014693 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.015539 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | 0.006979 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.007333 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010054 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.014777 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.009049 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | 0.007743 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.008454 | | 3 1 2 1 | 13 4 1 2 | 45 60 | (+) 23547 | 0.006806 | | 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | -0.008011 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014666 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019344 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.029386 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.015504 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024689 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.016476 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012627 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008166 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.007426 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.013358 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.008123 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007060 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009209 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.009726 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.013052 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.008367 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.008337 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.009062 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008349 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.008965 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.009338 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.010268 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.010987 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.011740 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016616 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.017839 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.009452 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.009962 | | 2 1 3 1 | 30 4 1 2 | 93 60 | (-) 23595 | 0.006916 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.012032 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012961 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012982 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009668 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017177 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.022165 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.025973 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.011307 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.013631 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.020427 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021808 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.013507 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.014376 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.010359 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010974 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | 0.007187 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.007391 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.008435 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.009175 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006817 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007362 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.008191 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008643 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011229 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.011881 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.006909 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.008337 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.009063 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.008350 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.008965 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.009339 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.010269 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.010987 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.011740 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.016616 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.017840 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.014667 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019345 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.029387 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.015505 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024690 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.016477 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012627 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008166 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.007427 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.008435 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.009175 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006817 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007362 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.008191 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008643 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010055 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.014778 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.009049 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.013358 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.008123 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.007060 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.009453 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.009962 | | 3 2 2 2 | 3 6 1 1 | 35 118 | (-) 28989 | 0.006916 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.012032 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.012961 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.014694 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.015540 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | 0.006979 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.007333 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009668 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.022166 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.009727 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.011307 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.013508 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.010360 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | 0.007744 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.008454 | | 2 2 3 2 | 18 5 1 1 | 81 117 | (+) 28941 | 0.006806 | | 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | -0.008011 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.012983 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017177 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.025974 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.013631 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021809 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.014377 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010974 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.007391 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009210 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.013053 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.008368 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011881 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.006909 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.020428 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011229 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.007187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.197090 Printed all double excitations greater than 0.006798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9795 % Double Excitation Contribution (+/-): 0.8920 % / 2.1285 % ||T1||/||T2|| : 5.6663 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 | | -0.589328 | | 2 3 | 2 1 | 65 | | 0.328150 | | 3 2 | 1 1 | 33 | | 0.589432 | | 3 2 | 2 1 | 34 | | -0.328207 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.014929 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.015789 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | 0.007087 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.007449 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009118 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011223 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.015064 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.009251 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | 0.007866 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.008589 | | 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | -0.008138 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.016926 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.020710 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.030300 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.016010 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025166 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.016763 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012846 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008298 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.007548 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.013244 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.008000 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.006973 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009577 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.009926 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.013027 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.008512 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.008494 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.009221 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008502 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009120 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.009502 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.010458 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.011180 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.011936 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016905 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.018143 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.009602 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.010117 | | 2 1 3 1 | 30 4 1 2 | 93 60 | (-) 23595 | 0.007043 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.012227 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.013171 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013500 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.010138 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017752 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.023019 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.026582 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.011720 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.013920 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.021071 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.022089 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.013790 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.014575 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.010592 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011110 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | 0.007367 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.007460 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.008314 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.009031 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007250 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.008064 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008506 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011426 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.011601 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.008493 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.009219 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.008500 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.009119 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.009500 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.010456 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.011178 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.011933 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.016902 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.018139 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.016924 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.020707 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.030294 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.016007 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025161 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.016760 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012844 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008297 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.007547 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.008313 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.009030 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007249 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008063 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.008505 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.011221 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.015061 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.009249 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.013242 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.007999 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.006972 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.009601 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.010115 | | 3 2 2 2 | 3 6 1 1 | 35 118 | (-) 28989 | -0.007042 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.012225 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.013169 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.014927 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.015787 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | -0.007086 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.007447 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.010136 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.023014 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.009924 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.011717 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.013787 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.010591 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.007864 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008588 | | 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | 0.008136 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.013499 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017750 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.026577 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.013917 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.022085 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.014572 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011108 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.007459 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.009575 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.013025 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.008511 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.011599 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009117 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.021068 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011425 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.007365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.196956 Printed all double excitations greater than 0.006952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7347 % Double Excitation Contribution (+/-): 1.0386 % / 2.2267 % ||T1||/||T2|| : 5.4429 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 | | 0.359608 | | 2 3 | 2 1 | 65 | | 0.564181 | | 3 2 | 1 1 | 33 | | 0.359309 | | 3 2 | 2 1 | 34 | | 0.563696 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009477 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010056 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (+) 23711 | 0.007448 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | -0.008146 | | 4 1 1 1 | 15 6 2 2 | 31 62 | (-) 23721 | -0.007778 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.015936 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017971 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.028252 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.015047 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010273 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014232 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.020685 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.009884 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.016328 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.011584 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.008123 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.023853 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.015643 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.012313 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007992 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.014299 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015953 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.022270 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.024908 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008309 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.013435 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.007810 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.007404 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.011497 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.012280 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007681 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008282 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008994 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.023011 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.012455 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.017402 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.018276 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.010377 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.008353 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.013292 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.014357 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.009534 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.010283 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.008036 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.008797 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.007761 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.008682 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.008806 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.009619 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.010565 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.011515 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.015891 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.017153 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.009446 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.010022 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.011816 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.012800 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.014327 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.015173 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.019585 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.021097 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.012636 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.013594 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.010067 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.010780 | | 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | -0.007249 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.007814 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.007409 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.011507 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.012290 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010290 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014244 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.020698 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.009889 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.016343 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.011596 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.008131 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.008044 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.008806 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.007768 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.008690 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.008813 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.009627 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.010573 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.011523 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.015902 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.017165 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.009453 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.010030 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.011826 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.012811 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.014341 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.015188 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017991 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.028277 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.015060 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.023870 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.015657 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.012325 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.008001 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007689 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008291 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009486 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010065 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (+) 29105 | 0.007455 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | -0.008154 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.023033 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.014313 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.017412 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.022290 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.010383 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008316 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.009543 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.012647 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.010076 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009007 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.012467 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.018287 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.008357 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.014370 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.010293 | | 2 2 3 2 | 4 7 1 1 | 67 119 | (-) 29115 | -0.007786 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015970 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.024930 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.013446 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.021112 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.013606 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.010790 | | 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | -0.007257 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.015950 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.013304 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.019600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.196708 Printed all double excitations greater than 0.007228 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 : -107.3024004676060912 Iter. 1: Coupled cluster CCSD energy : -107.2877608172455268 Iter. 2: Coupled cluster CCSD energy : -107.2912583744670485 Iter. 3: Coupled cluster CCSD energy : -107.2931815886885971 Iter. 4: Coupled cluster CCSD energy : -107.2929963129342497 Iter. 5: Coupled cluster CCSD energy : -107.2929286814125618 Iter. 6: Coupled cluster CCSD energy : -107.2929150182264806 Iter. 7: Coupled cluster CCSD energy : -107.2929059518378097 Iter. 8: Coupled cluster CCSD energy : -107.2929009225344288 Iter. 9: Coupled cluster CCSD energy : -107.2929014520107955 Iter. 10: Coupled cluster CCSD energy : -107.2929014730550250 Iter. 11: Coupled cluster CCSD energy : -107.2929015552489602 Iter. 12: Coupled cluster CCSD energy : -107.2929015823505949 Iter. 13: Coupled cluster CCSD energy : -107.2929015660517820 Iter. 14: Coupled cluster CCSD energy : -107.2929015486183175 Iter. 15: Coupled cluster CCSD energy : -107.2929015444458969 CCSD energy converged to within 0.10D-07 is -107.292901544446 Final 2-norm of the CC vector function: 1.01634528D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9905779197 Total RSTAR energy: -107.3024004676 Total CCSD energy: -107.2929015444 +--------------------------------------------+ ! 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 0.2606891684 7.0937131211 2 0.3033613036 8.2548809854 3 0.3185556220 8.6683394220 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.032212376032106 @@ 1 2 -106.989540240892197 @@ 1 3 -106.974345922465361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3000 % Double Excitation Contribution : 4.7000 % ||T1||/||T2|| : 4.5029 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 | | 0.820993 | | 1 1 | 2 2 | 58 | | 0.427911 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.044267 | | 1 1 1 1 | 18 1 2 2 | 74 57 | 2758 | 0.047128 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.046299 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.046299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9304 Printed all single excitations greater than 0.195243 Printed all double excitations greater than 0.043359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1692 % Double Excitation Contribution : 4.8308 % ||T1||/||T2|| : 4.4385 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 | | 0.542689 | | 2 2 | 2 1 | 114 | | -0.361775 | | 3 3 | 1 1 | 144 | | -0.542689 | | 3 3 | 2 1 | 145 | | 0.361775 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.010164 | | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.009150 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | 0.013286 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.010229 | | 2 1 2 1 | 1 23 1 1 | 113 23 | 6351 | 0.012680 | | 2 1 2 1 | 1 4 1 2 | 113 60 | 6388 | -0.009495 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.009984 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.010849 | | 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | -0.014036 | | 2 1 2 1 | 2 8 1 2 | 114 64 | 6505 | 0.010131 | | 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | -0.022889 | | 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.014742 | | 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | -0.013447 | | 2 1 2 1 | 2 14 1 2 | 114 70 | 6511 | 0.010408 | | 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | -0.009548 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.018134 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.012485 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.022757 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.015437 | | 2 1 2 1 | 1 28 1 2 | 113 84 | 6412 | 0.011236 | | 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | -0.010164 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.009150 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.013286 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.010229 | | 3 1 3 1 | 1 23 1 1 | 144 23 | 10319 | -0.012680 | | 3 1 3 1 | 1 4 1 2 | 144 60 | 10356 | 0.009495 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | -0.009984 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.010849 | | 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.014036 | | 3 1 3 1 | 2 8 1 2 | 145 64 | 10504 | -0.010131 | | 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | 0.022889 | | 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | -0.014742 | | 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | 0.013447 | | 3 1 3 1 | 2 14 1 2 | 145 70 | 10510 | -0.010408 | | 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | 0.009548 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.018134 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | 0.012485 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.022757 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | 0.015437 | | 3 1 3 1 | 1 28 1 2 | 144 84 | 10380 | -0.011236 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.016068 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.033115 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.041777 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.024279 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.039882 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.027051 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.022295 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.011832 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.015436 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.013704 | | 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | 0.010515 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.015480 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.031290 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.020505 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.027807 | | 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | -0.016481 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.015484 | | 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | -0.010851 | | 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | -0.012062 | | 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.014178 | | 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.015438 | | 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.010539 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.009234 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.025044 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.013493 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.029020 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.020608 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.016362 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.011667 | | 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | -0.010356 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.009234 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.013426 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.018762 | | 3 2 3 2 | 9 2 1 1 | 152 114 | 11590 | -0.012130 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.010978 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.025044 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.013426 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.013493 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.029020 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.018762 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | -0.020608 | | 3 2 3 2 | 2 9 1 1 | 145 121 | 10561 | 0.012130 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.016362 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | -0.010978 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.011667 | | 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | 0.010356 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.016068 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.033115 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.041777 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.024279 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.039882 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.027051 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.022295 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.011832 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.015436 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.013704 | | 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | -0.010515 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.015480 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.031290 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.020505 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.027807 | | 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | 0.016481 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | -0.015484 | | 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | 0.010851 | | 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | 0.012062 | | 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.014178 | | 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.015438 | | 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.010539 | | 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | -0.010782 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.010839 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.010839 | | 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | -0.010782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.195109 Printed all double excitations greater than 0.008792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0318 % Double Excitation Contribution : 4.9682 % ||T1||/||T2|| : 4.3736 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 | | 0.597536 | | 2 2 | 2 1 | 114 | | -0.312261 | | 3 3 | 1 1 | 144 | | 0.597536 | | 3 3 | 2 1 | 145 | | -0.312261 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.010978 | | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.009986 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | 0.014407 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.011111 | | 2 1 2 1 | 1 23 1 1 | 113 23 | 6351 | 0.013844 | | 2 1 2 1 | 1 4 1 2 | 113 60 | 6388 | -0.009705 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.010240 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.011141 | | 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | -0.014598 | | 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | -0.024322 | | 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.011423 | | 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | -0.014132 | | 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | -0.010618 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.019458 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.010066 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.024593 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.012645 | | 2 1 2 1 | 1 28 1 2 | 113 84 | 6412 | 0.012282 | | 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | 0.010978 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | -0.009986 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | 0.014407 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | -0.011111 | | 3 1 3 1 | 1 23 1 1 | 144 23 | 10319 | 0.013844 | | 3 1 3 1 | 1 4 1 2 | 144 60 | 10356 | -0.009705 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.010240 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | -0.011141 | | 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | -0.014598 | | 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | -0.024322 | | 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | 0.011423 | | 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | -0.014132 | | 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | -0.010618 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.019458 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.010066 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.024593 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.012645 | | 3 1 3 1 | 1 28 1 2 | 144 84 | 10380 | 0.012282 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.017548 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.033498 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.042654 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.024515 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.042093 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.029487 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.023946 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.012817 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.016686 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.015199 | | 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | 0.011630 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.013186 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.024101 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.015994 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.021925 | | 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | -0.013632 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.012623 | | 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | -0.008999 | | 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.028459 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.026840 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.033665 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.019137 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.032322 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.022632 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.017886 | | 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.009427 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.012550 | | 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | -0.011459 | | 3 2 3 2 | 18 1 1 1 | 161 113 | 12993 | 0.009255 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.026840 | | 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.021012 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.018436 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.012547 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.016456 | | 3 2 3 2 | 9 2 1 1 | 152 114 | 11590 | -0.010038 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.009280 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | -0.033665 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | 0.018436 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.019137 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.012547 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.032322 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.016456 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.022632 | | 3 2 3 2 | 2 9 1 1 | 145 121 | 10561 | -0.010038 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.017886 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.009280 | | 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.009427 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.012550 | | 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | -0.011459 | | 3 2 3 2 | 1 18 1 1 | 144 130 | 10426 | 0.009255 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.017548 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.033498 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.042654 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.024515 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.042093 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.029487 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.023946 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.012817 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.016686 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.015199 | | 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | 0.011630 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.013186 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | 0.024101 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.015994 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.021925 | | 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | -0.013632 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.012623 | | 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | -0.008999 | | 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | -0.011822 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.011822 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | -0.011822 | | 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | 0.011822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.194969 Printed all double excitations greater than 0.008916 -------------------------- 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 0.2578306877 7.0159299048 2 0.2950375197 8.0283793060 3 0.3003597629 8.1732049089 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.035070856722442 @@ 1 2 -106.997864024705379 @@ 1 3 -106.992541781568676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3636 % Double Excitation Contribution (+/-): 0.4802 % / 1.1563 % ||T1||/||T2|| : 7.7529 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 | | 0.818043 | | 1 1 | 2 2 | 58 | | 0.438733 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 1 | 63 1 | (+) 1954 | -0.005208 | | 1 1 1 1 | 13 1 2 1 | 69 1 | (+) 2347 | -0.006205 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.006423 | | 1 1 1 1 | 23 1 2 1 | 79 1 | (+) 3082 | -0.006563 | | 1 1 1 1 | 30 1 2 1 | 86 1 | (-) 3656 | -0.005934 | | 1 1 1 1 | 31 1 2 1 | 87 1 | (-) 3742 | 0.005168 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.007671 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.006850 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | -0.010705 | | 1 1 1 1 | 2 13 2 1 | 58 13 | (-) 1666 | -0.005699 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.006930 | | 1 1 1 1 | 1 23 2 1 | 57 23 | (-) 1619 | -0.009807 | | 1 1 1 1 | 2 23 2 1 | 58 23 | (-) 1676 | -0.005258 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | -0.007405 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.007822 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.008219 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.010454 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | -0.013104 | | 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | 0.006726 | | 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | -0.021448 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.007166 | | 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | -0.013697 | | 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | -0.007755 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.017685 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.023428 | | 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.005291 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.011862 | | 1 1 1 1 | 33 1 2 2 | 89 57 | (-) 3973 | -0.006679 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.005332 | | 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | -0.007069 | | 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | -0.011315 | | 1 1 1 1 | 14 2 2 2 | 70 58 | (-) 2473 | -0.007493 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.009440 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.012584 | | 1 1 1 1 | 28 2 2 2 | 84 58 | (-) 3544 | 0.006428 | | 1 1 1 1 | 18 6 2 2 | 74 62 | (-) 2763 | 0.005632 | | 2 1 2 1 | 17 1 1 1 | 129 1 | (-) 8257 | -0.006036 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.008351 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.009653 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.011655 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.013634 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.018374 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.021557 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.010963 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.012841 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.019094 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.023137 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.012198 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.014777 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.010571 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.012541 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.005551 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.006418 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.007835 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.009980 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.006032 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.006627 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.005886 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.007926 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | -0.005140 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | 0.005715 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | 0.007309 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | -0.009308 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.011449 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (+) 6728 | 0.005641 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | 0.006983 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.010034 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.012466 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | 0.006260 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | 0.007715 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (+) 7439 | -0.005651 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | -0.006787 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | 0.005455 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.005375 | | 3 1 3 1 | 17 1 1 1 | 160 1 | (-) 12721 | -0.006036 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.008351 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.009653 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.011655 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.013634 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.018374 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.021557 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.010963 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.012841 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.019094 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.023137 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.012198 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.014777 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.010571 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.012541 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.005551 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.006418 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.007835 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.009980 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.006032 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.006627 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.005886 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.007926 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | -0.005140 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | 0.005715 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | 0.007309 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | -0.009308 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.011449 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (+) 10789 | 0.005641 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | 0.006983 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.010034 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.012466 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | 0.006260 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | 0.007715 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (+) 11686 | -0.005651 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | -0.006787 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | 0.005455 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.005375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.198357 Printed all double excitations greater than 0.005117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5590 % Double Excitation Contribution (+/-): 0.5068 % / 0.9342 % ||T1||/||T2|| : 8.2701 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 | | 0.519227 | | 2 2 | 2 1 | 114 | | -0.375513 | | 2 2 | 3 1 | 115 | | 0.219108 | | 3 3 | 1 1 | 144 | | 0.519227 | | 3 3 | 2 1 | 145 | | -0.375513 | | 3 3 | 3 1 | 146 | | 0.219108 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | 0.004889 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.006245 | | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | 0.004804 | | 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | -0.006020 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.004805 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.004985 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.006044 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.006654 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.005156 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.009474 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.010871 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.006609 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.007579 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.005729 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.006416 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.004915 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.005339 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.007336 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.008647 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.005570 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.006443 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.009264 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.010868 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.006926 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007991 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | -0.005390 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | 0.004889 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.006245 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.004804 | | 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.006020 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.004805 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.004985 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.006044 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.006654 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.005156 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.009474 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.010871 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.006609 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.007579 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.005729 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.006416 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | 0.004915 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | -0.005339 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.007336 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.008647 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.005570 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.006443 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.009264 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.010868 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006926 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007991 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | -0.005390 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.005072 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.014281 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.007868 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.017509 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.012682 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.010253 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.005553 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007305 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006521 | | 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | 0.005100 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008085 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.012098 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.008295 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.007360 | | 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.005541 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.005591 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.004929 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.010920 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.011394 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.014089 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.011407 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.008062 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.006192 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.012572 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.013575 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.008338 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.009730 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.006617 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.007727 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.005539 | | 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | -0.004920 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.011394 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.011217 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.011276 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.006420 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.007520 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.009542 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.009353 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.005329 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.006183 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.005033 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.005559 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.014089 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.011407 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.011276 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.006420 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.009525 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.005337 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.006011 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.008062 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.006192 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.007520 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.005337 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.012572 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.013575 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.009542 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.009353 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.006011 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.008338 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.009730 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.005329 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.006183 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.006617 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.007727 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.005033 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.005559 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.005539 | | 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | 0.004920 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.005072 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.014281 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.007868 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.017509 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.012682 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.010253 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.005553 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007305 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006521 | | 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | 0.005100 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.008085 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.012098 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.008295 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.007360 | | 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.005541 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.005591 | | 3 3 3 3 | 9 3 1 1 | 152 146 | (-) 11622 | 0.004929 | | 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | -0.005178 | | 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | -0.005178 | | 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | -0.005178 | | 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | 0.005178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198554 Printed all double excitations greater than 0.004802 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4746 % Double Excitation Contribution (+/-): 0.3557 % / 1.1697 % ||T1||/||T2|| : 8.0348 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 | | -0.539739 | | 2 2 | 2 1 | 114 | | 0.372436 | | 3 3 | 1 1 | 144 | | 0.539739 | | 3 3 | 2 1 | 145 | | -0.372436 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | 0.005050 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.004979 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.006609 | | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.005089 | | 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | 0.006312 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.004997 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.005406 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.006035 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.007028 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.005289 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.009620 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.011430 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.006265 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.007671 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.005780 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.006733 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.005416 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.007496 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.009056 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.005352 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006485 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.009485 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.011361 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.006675 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.008014 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | 0.005609 | | 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | -0.005050 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | 0.004979 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.006609 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.005089 | | 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.006312 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.004997 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.005406 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.006035 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.007028 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.005289 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.009620 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.011430 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.006265 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.007671 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.005780 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.006733 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | -0.005416 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.007496 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.009056 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.005352 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.006485 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.009485 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.011361 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006675 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.008014 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | -0.005609 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.005530 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.015280 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.008371 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.018428 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.013272 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.010728 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.005800 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007622 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.006804 | | 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | -0.005297 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.008421 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.012263 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.008308 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.007390 | | 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | 0.005542 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.005277 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.013014 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.013451 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.010594 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.016755 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.005665 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.009664 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.012124 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.015476 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.008479 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.010396 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.006661 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.008390 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.005838 | | 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | 0.005150 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.013451 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.012863 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.005778 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.012859 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.008556 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.008127 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.011167 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.004991 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.006425 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.006052 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.010594 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.016755 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.005778 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.012859 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.010251 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.005895 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.006481 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.005665 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.009664 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.008556 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.005895 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | 0.005227 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.012124 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.015476 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.008127 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011167 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.006481 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.008479 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.010396 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.004991 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.006425 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.006661 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.008390 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.006052 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.005838 | | 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | 0.005150 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.005530 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.015280 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.008371 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.018428 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.013272 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.010728 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.005800 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007622 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006804 | | 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | 0.005297 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.008421 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.012263 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.008308 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.007390 | | 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.005542 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.005277 | | 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | 0.005389 | | 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | 0.005331 | | 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | -0.005331 | | 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | 0.005389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.004940 ******************************************************************************* -------------------------- 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 0.2438547812 6.6356261438 2 0.3212022306 8.7403573059 3 0.3230306969 8.7901124050 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.049046763204558 @@ 2 2 -106.971699313848831 @@ 2 3 -106.969870847546090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0897 % Double Excitation Contribution : 4.9103 % ||T1||/||T2|| : 4.4006 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 | | 0.822060 | | 1 2 | 2 1 | 64 | | 0.424972 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.055100 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.058763 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.045730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9300 Printed all single excitations greater than 0.195028 Printed all double excitations greater than 0.044318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3171 % Double Excitation Contribution : 4.6829 % ||T1||/||T2|| : 4.5116 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 | | -0.746154 | | 2 1 | 2 2 | 33 | | 0.509637 | | 2 1 | 3 2 | 34 | | -0.243502 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 1 | 1 2 | 135 | 0.008998 | | 2 1 1 1 | 26 2 1 1 | 26 2 | 160 | 0.010800 | | 2 1 1 1 | 27 2 1 1 | 27 2 | 161 | 0.008935 | | 2 1 1 1 | 1 2 2 1 | 32 2 | 166 | 0.008983 | | 2 1 1 1 | 10 41 2 1 | 41 41 | 5401 | -0.014278 | | 2 1 1 1 | 11 41 2 1 | 42 41 | 5402 | 0.012309 | | 2 1 1 1 | 16 41 2 1 | 47 41 | 5407 | -0.019734 | | 2 1 1 1 | 17 41 2 1 | 48 41 | 5408 | 0.012088 | | 2 1 1 1 | 26 41 2 1 | 57 41 | 5417 | -0.017625 | | 2 1 1 1 | 27 41 2 1 | 58 41 | 5418 | -0.008995 | | 2 1 1 1 | 13 42 1 1 | 13 42 | 5507 | 0.020063 | | 2 1 1 1 | 14 42 1 1 | 14 42 | 5508 | -0.026142 | | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.040873 | | 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.022843 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.042451 | | 2 1 1 1 | 21 42 1 1 | 21 42 | 5515 | -0.028194 | | 2 1 1 1 | 22 42 1 1 | 22 42 | 5516 | 0.022531 | | 2 1 1 1 | 25 42 1 1 | 25 42 | 5519 | -0.011410 | | 2 1 1 1 | 27 42 1 1 | 27 42 | 5521 | -0.017671 | | 2 1 1 1 | 29 42 1 1 | 29 42 | 5523 | 0.012401 | | 2 1 1 1 | 30 42 1 1 | 30 42 | 5524 | -0.014092 | | 2 1 1 1 | 13 42 2 1 | 44 42 | 5538 | 0.017675 | | 2 1 1 1 | 14 42 2 1 | 45 42 | 5539 | -0.024234 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.039535 | | 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.021883 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.041558 | | 2 1 1 1 | 21 42 2 1 | 52 42 | 5546 | -0.028000 | | 2 1 1 1 | 22 42 2 1 | 53 42 | 5547 | 0.022170 | | 2 1 1 1 | 25 42 2 1 | 56 42 | 5550 | -0.011263 | | 2 1 1 1 | 27 42 2 1 | 58 42 | 5552 | -0.017372 | | 2 1 1 1 | 29 42 2 1 | 60 42 | 5554 | 0.012342 | | 2 1 1 1 | 30 42 2 1 | 61 42 | 5555 | -0.013988 | | 2 1 1 1 | 2 43 1 1 | 2 43 | 5630 | 0.012419 | | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.011373 | | 2 1 1 1 | 4 43 1 1 | 4 43 | 5632 | -0.017781 | | 2 1 1 1 | 5 43 1 1 | 5 43 | 5633 | 0.009899 | | 2 1 1 1 | 7 43 1 1 | 7 43 | 5635 | -0.027149 | | 2 1 1 1 | 10 43 1 1 | 10 43 | 5638 | -0.018152 | | 2 1 1 1 | 12 43 1 1 | 12 43 | 5640 | 0.022309 | | 2 1 1 1 | 14 43 1 1 | 14 43 | 5642 | 0.029188 | | 2 1 1 1 | 24 43 1 1 | 24 43 | 5652 | 0.014650 | | 2 1 1 1 | 22 43 2 1 | 53 43 | 5681 | -0.015286 | | 2 1 1 1 | 23 43 2 1 | 54 43 | 5682 | 0.019772 | | 2 1 1 1 | 24 43 2 1 | 55 43 | 5683 | -0.027825 | | 2 1 1 1 | 25 43 2 1 | 56 43 | 5684 | 0.017784 | | 2 1 1 1 | 28 43 2 1 | 59 43 | 5687 | -0.029495 | | 2 1 1 1 | 30 43 2 1 | 61 43 | 5689 | 0.017045 | | 2 1 1 1 | 31 43 2 1 | 62 43 | 5690 | -0.015932 | | 2 1 1 1 | 16 44 2 1 | 47 44 | 5809 | 0.012829 | | 2 1 1 1 | 21 44 2 1 | 52 44 | 5814 | -0.009453 | | 2 1 1 1 | 23 44 2 1 | 54 44 | 5816 | -0.012660 | | 2 1 1 1 | 1 46 1 1 | 1 46 | 6031 | -0.009286 | | 2 1 1 1 | 5 46 1 1 | 5 46 | 6035 | -0.010437 | | 2 1 1 1 | 5 46 2 1 | 36 46 | 6066 | -0.009737 | | 1 1 2 1 | 24 1 1 1 | 86 1 | 86 | 0.010686 | | 1 1 2 1 | 25 1 1 1 | 87 1 | 87 | -0.009363 | | 1 1 2 1 | 3 41 1 1 | 65 41 | 5425 | -0.013461 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.009272 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.015817 | | 1 1 2 1 | 34 41 1 1 | 96 41 | 5456 | -0.017449 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.019060 | | 1 1 2 1 | 36 41 1 1 | 98 41 | 5458 | 0.023760 | | 1 1 2 1 | 37 41 1 1 | 99 41 | 5459 | -0.012396 | | 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | 0.040151 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.013316 | | 1 1 2 1 | 42 41 1 1 | 104 41 | 5464 | 0.023369 | | 1 1 2 1 | 43 41 1 1 | 105 41 | 5465 | 0.015547 | | 1 1 2 1 | 44 41 1 1 | 106 41 | 5466 | -0.031669 | | 1 1 2 1 | 46 41 1 1 | 108 41 | 5468 | -0.041995 | | 1 1 2 1 | 54 41 1 1 | 116 41 | 5476 | 0.010026 | | 1 1 2 1 | 56 41 1 1 | 118 41 | 5478 | -0.020851 | | 1 1 2 1 | 19 42 1 1 | 81 42 | 5575 | 0.009591 | | 1 1 2 1 | 25 42 1 1 | 87 42 | 5581 | 0.013136 | | 1 1 2 1 | 35 42 1 1 | 97 42 | 5591 | 0.011921 | | 1 1 2 1 | 43 42 1 1 | 105 42 | 5599 | 0.008978 | | 1 1 2 1 | 5 43 1 1 | 67 43 | 5695 | 0.012822 | | 1 1 2 1 | 8 43 1 1 | 70 43 | 5698 | 0.009718 | | 1 1 2 1 | 22 43 1 1 | 84 43 | 5712 | -0.012046 | | 1 1 2 1 | 23 43 1 1 | 85 43 | 5713 | 0.017164 | | 1 1 2 1 | 24 43 1 1 | 86 43 | 5714 | -0.026284 | | 1 1 2 1 | 25 43 1 1 | 87 43 | 5715 | 0.016374 | | 1 1 2 1 | 28 43 1 1 | 90 43 | 5718 | -0.028425 | | 1 1 2 1 | 30 43 1 1 | 92 43 | 5720 | 0.017000 | | 1 1 2 1 | 31 43 1 1 | 93 43 | 5721 | -0.015430 | | 1 1 2 1 | 36 43 1 1 | 98 43 | 5726 | 0.012410 | | 1 1 2 1 | 39 43 1 1 | 101 43 | 5729 | 0.009598 | | 1 1 2 1 | 31 44 1 1 | 93 44 | 5855 | 0.010966 | | 1 1 2 1 | 32 44 1 1 | 94 44 | 5856 | -0.011373 | | 1 1 2 1 | 33 44 1 1 | 95 44 | 5857 | 0.014818 | | 1 1 2 1 | 37 44 1 1 | 99 44 | 5861 | 0.014393 | | 1 1 2 1 | 39 44 1 1 | 101 44 | 5863 | -0.008777 | | 1 1 2 1 | 25 45 1 1 | 87 45 | 5983 | -0.009547 | | 1 1 2 1 | 28 45 1 1 | 90 45 | 5986 | -0.008714 | | 1 1 2 1 | 30 45 1 1 | 92 45 | 5988 | 0.008797 | | 1 1 2 1 | 32 45 1 1 | 94 45 | 5990 | 0.010965 | | 4 1 3 1 | 11 1 1 1 | 129 1 | 129 | 0.010825 | | 4 1 3 1 | 12 1 1 1 | 130 1 | 130 | 0.008943 | | 4 1 3 1 | 2 41 1 1 | 120 41 | 5480 | 0.009387 | | 4 1 3 1 | 5 41 1 1 | 123 41 | 5483 | 0.011900 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | -0.011998 | | 4 1 3 1 | 8 44 1 1 | 126 44 | 5888 | 0.012119 | | 4 1 3 1 | 12 44 1 1 | 130 44 | 5892 | 0.012754 | | 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | 0.009244 | | 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | 0.009476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.195261 Printed all double excitations greater than 0.008656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2201 % Double Excitation Contribution : 4.7799 % ||T1||/||T2|| : 4.4633 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 | | -0.226297 | | 1 2 | 2 1 | 64 | | 0.488163 | | 1 2 | 3 1 | 65 | | 0.644881 | | 1 2 | 4 1 | 66 | | -0.314331 | | 1 2 | 7 1 | 69 | | 0.288060 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | -0.045152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.195162 Printed all double excitations greater than 0.043726 ******************************************************************************* -------------------------- 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 0.2413823872 6.5683488783 2 0.3188561134 8.6765162081 3 0.3193645746 8.6903521434 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.051519157292518 @@ 2 2 -106.974045431093401 @@ 2 3 -106.973536969813765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3763 % Double Excitation Contribution (+/-): 0.4123 % / 1.2113 % ||T1||/||T2|| : 7.7839 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 | | 0.821479 | | 1 2 | 2 1 | 64 | | 0.443438 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.026852 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.028993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.198370 Printed all double excitations greater than 0.025485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4248 % Double Excitation Contribution (+/-): 0.4257 % / 1.1495 % ||T1||/||T2|| : 7.9047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 65 | | 0.234259 | | 2 1 | 1 2 | 32 | | -0.698872 | | 2 1 | 2 2 | 33 | | 0.496902 | | 2 1 | 3 2 | 34 | | -0.242951 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | -0.005090 | | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.006702 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.005786 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | -0.005401 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.009244 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.005369 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.005679 | | 2 1 1 1 | 26 41 2 1 | 57 41 | (+) 5417 | -0.005550 | | 2 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | 0.008258 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.007487 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.010922 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.013962 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.018436 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.007104 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.010198 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.015906 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.019610 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.011230 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.013148 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.008758 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.010436 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.005289 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.006425 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.008208 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | 0.005459 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.005788 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.006549 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | 0.007245 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.008317 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.009912 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.011404 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.015987 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.018572 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.008886 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.010301 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.016188 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.019514 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.011003 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.013118 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.008779 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.010406 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.005285 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.006392 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.008148 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.005328 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.005791 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.006545 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.005595 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.005934 | | 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.008024 | | 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.012924 | | 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | 0.008558 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.010747 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.014167 | | 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | -0.007195 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.007785 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.008246 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.012498 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.008000 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.011217 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.013980 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | 0.006845 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.008243 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.006409 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.007597 | | 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.006234 | | 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.006446 | | 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | 0.005120 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.005096 | | 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | -0.006030 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.005314 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.006253 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.005290 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.006358 | | 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.006304 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.007009 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.007994 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.009061 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.010883 | | 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.005679 | | 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | -0.018693 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.006272 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | -0.010871 | | 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.007302 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.014818 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.019682 | | 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | 0.009805 | | 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | -0.006419 | | 1 1 2 1 | 35 42 1 1 | 97 42 | (-) 5591 | -0.005823 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (+) 5695 | 0.005081 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.006157 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.005093 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.005924 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.007287 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.008436 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.010971 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.012904 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.006994 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.008039 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.011547 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.013937 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | 0.006782 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.008329 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.006407 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.007562 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.006075 | | 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | -0.005683 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.006541 | | 1 1 2 1 | 32 45 1 1 | 94 45 | (-) 5990 | -0.005431 | | 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | 0.005646 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.006076 | | 4 1 3 1 | 11 1 1 1 | 129 1 | (-) 129 | -0.005107 | | 4 1 3 1 | 5 41 1 1 | 123 41 | (-) 5483 | -0.005589 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | 0.005022 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | -0.006198 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.005219 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.006489 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.007841 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.008193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9272 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.005020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4212 % Double Excitation Contribution (+/-): 0.4003 % / 1.1785 % ||T1||/||T2|| : 7.8954 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 | | -0.245426 | | 1 2 | 2 1 | 64 | | 0.457862 | | 1 2 | 3 1 | 65 | | 0.611238 | | 1 2 | 4 1 | 66 | | -0.318373 | | 1 2 | 7 1 | 69 | | 0.309400 | | 2 1 | 1 2 | 32 | | 0.265890 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.005082 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.007206 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.006209 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.007621 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.006082 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.007074 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.006160 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.007435 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.005120 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.005116 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.005459 | | 2 1 1 1 | 1 26 1 2 | 1 82 | (-) 10855 | -0.005093 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | 0.005374 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | 0.005177 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.008684 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.008951 | | 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | 0.005973 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | -0.005140 | | 2 1 1 1 | 6 27 2 2 | 37 83 | (-) 11025 | 0.005260 | | 2 1 1 1 | 7 27 2 2 | 38 83 | (-) 11026 | 0.005359 | | 2 1 1 1 | 10 27 2 2 | 41 83 | (-) 11029 | 0.010037 | | 2 1 1 1 | 14 27 2 2 | 45 83 | (-) 11033 | 0.005269 | | 2 1 1 1 | 15 27 2 2 | 46 83 | (-) 11034 | -0.007346 | | 2 1 1 1 | 17 27 2 2 | 48 83 | (-) 11036 | -0.009381 | | 2 1 1 1 | 21 28 1 2 | 21 84 | (-) 11143 | -0.005655 | | 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | 0.005080 | | 2 1 1 1 | 27 28 1 2 | 27 84 | (-) 11149 | -0.007530 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | 0.005736 | | 2 1 1 1 | 6 28 2 2 | 37 84 | (-) 11159 | -0.007233 | | 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | -0.015802 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.012180 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | -0.006538 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | -0.008283 | | 2 1 1 1 | 9 29 1 2 | 9 85 | (-) 11265 | 0.008102 | | 2 1 1 1 | 10 29 1 2 | 10 85 | (-) 11266 | -0.005864 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | -0.006209 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | 0.007226 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | 0.008408 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.009748 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.013936 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.016402 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.007312 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.008659 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.013845 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.016641 | | 2 1 1 1 | 1 29 2 2 | 32 85 | (+) 11288 | 0.010414 | | 2 1 1 1 | 1 29 2 2 | 32 85 | (-) 11288 | -0.012476 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.007465 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.009206 | | 2 1 1 1 | 7 29 2 2 | 38 85 | (+) 11294 | 0.005046 | | 2 1 1 1 | 7 29 2 2 | 38 85 | (-) 11294 | -0.006255 | | 2 1 1 1 | 9 29 2 2 | 40 85 | (+) 11296 | -0.005086 | | 2 1 1 1 | 9 29 2 2 | 40 85 | (-) 11296 | 0.006205 | | 2 1 1 1 | 3 30 2 2 | 34 86 | (-) 11424 | 0.006541 | | 2 1 1 1 | 4 30 2 2 | 35 86 | (-) 11425 | -0.009529 | | 2 1 1 1 | 5 30 2 2 | 36 86 | (-) 11426 | 0.006224 | | 2 1 1 1 | 8 30 2 2 | 39 86 | (-) 11429 | -0.010843 | | 2 1 1 1 | 10 30 2 2 | 41 86 | (-) 11431 | 0.007367 | | 2 1 1 1 | 11 30 2 2 | 42 86 | (-) 11432 | -0.006334 | | 2 1 1 1 | 20 34 1 2 | 20 90 | (-) 11946 | -0.005149 | | 2 1 1 1 | 21 34 1 2 | 21 90 | (-) 11947 | 0.008376 | | 2 1 1 1 | 25 34 1 2 | 25 90 | (-) 11951 | 0.009506 | | 2 1 1 1 | 27 34 1 2 | 27 90 | (-) 11953 | -0.008184 | | 2 1 1 1 | 28 34 1 2 | 28 90 | (-) 11954 | 0.005553 | | 2 1 1 1 | 21 34 2 2 | 52 90 | (+) 11978 | -0.005066 | | 2 1 1 1 | 21 34 2 2 | 52 90 | (-) 11978 | 0.007960 | | 2 1 1 1 | 25 34 2 2 | 56 90 | (+) 11982 | -0.005668 | | 2 1 1 1 | 25 34 2 2 | 56 90 | (-) 11982 | 0.007928 | | 2 1 1 1 | 27 34 2 2 | 58 90 | (+) 11984 | 0.005541 | | 2 1 1 1 | 27 34 2 2 | 58 90 | (-) 11984 | -0.007095 | | 2 1 1 1 | 5 35 1 2 | 5 91 | (+) 12065 | 0.006837 | | 2 1 1 1 | 15 41 1 2 | 15 97 | (+) 12879 | -0.005654 | | 2 1 1 1 | 17 44 1 2 | 17 100 | (+) 13283 | 0.005189 | | 2 1 1 1 | 25 45 2 2 | 56 101 | (+) 13456 | -0.005958 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.008374 | | 2 1 1 1 | 2 48 1 2 | 2 104 | (+) 13804 | -0.007734 | | 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | -0.010626 | | 2 1 1 1 | 4 48 1 2 | 4 104 | (+) 13806 | 0.005553 | | 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | 0.007089 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.005618 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.007489 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.005058 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.006367 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.006541 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | 0.006045 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | -0.006764 | | 1 1 2 1 | 25 27 1 2 | 87 83 | (-) 11075 | 0.006266 | | 1 1 2 1 | 26 27 1 2 | 88 83 | (-) 11076 | -0.008778 | | 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | 0.014478 | | 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.007907 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.015540 | | 1 1 2 1 | 33 27 1 2 | 95 83 | (-) 11083 | -0.012042 | | 1 1 2 1 | 34 27 1 2 | 96 83 | (-) 11084 | 0.008904 | | 1 1 2 1 | 39 27 1 2 | 101 83 | (-) 11089 | -0.006032 | | 1 1 2 1 | 41 27 1 2 | 103 83 | (-) 11091 | 0.006199 | | 1 1 2 1 | 56 27 1 2 | 118 83 | (-) 11106 | 0.005310 | | 1 1 2 1 | 12 28 1 2 | 74 84 | (-) 11196 | 0.005288 | | 1 1 2 1 | 14 28 1 2 | 76 84 | (-) 11198 | -0.005469 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.006531 | | 1 1 2 1 | 16 28 1 2 | 78 84 | (-) 11200 | 0.007612 | | 1 1 2 1 | 19 28 1 2 | 81 84 | (-) 11203 | 0.013168 | | 1 1 2 1 | 22 28 1 2 | 84 84 | (-) 11206 | 0.006999 | | 1 1 2 1 | 23 28 1 2 | 85 84 | (-) 11207 | 0.006353 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.010207 | | 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.012798 | | 1 1 2 1 | 36 28 1 2 | 98 84 | (-) 11220 | -0.006250 | | 1 1 2 1 | 51 29 1 2 | 113 85 | (+) 11369 | 0.005542 | | 1 1 2 1 | 3 30 1 2 | 65 86 | (-) 11455 | 0.005293 | | 1 1 2 1 | 4 30 1 2 | 66 86 | (+) 11456 | 0.006001 | | 1 1 2 1 | 4 30 1 2 | 66 86 | (-) 11456 | -0.008449 | | 1 1 2 1 | 8 30 1 2 | 70 86 | (+) 11460 | 0.006912 | | 1 1 2 1 | 8 30 1 2 | 70 86 | (-) 11460 | -0.008984 | | 1 1 2 1 | 10 30 1 2 | 72 86 | (-) 11462 | 0.005787 | | 1 1 2 1 | 45 33 1 2 | 107 89 | (-) 11899 | 0.006791 | | 1 1 2 1 | 52 33 1 2 | 114 89 | (-) 11906 | -0.006052 | | 1 1 2 1 | 49 42 1 2 | 111 98 | (+) 13109 | 0.005967 | | 4 1 3 1 | 3 26 1 2 | 121 82 | (-) 10975 | -0.005675 | | 4 1 3 1 | 13 26 1 2 | 131 82 | (-) 10985 | -0.005363 | | 4 1 3 1 | 1 27 1 2 | 119 83 | (+) 11107 | 0.005909 | | 4 1 3 1 | 1 27 1 2 | 119 83 | (-) 11107 | -0.006980 | | 4 1 3 1 | 2 27 1 2 | 120 83 | (+) 11108 | -0.009641 | | 4 1 3 1 | 2 27 1 2 | 120 83 | (-) 11108 | 0.012353 | | 4 1 3 1 | 3 27 1 2 | 121 83 | (-) 11109 | -0.005990 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (+) 11112 | -0.009887 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | 0.012444 | | 4 1 3 1 | 8 27 1 2 | 126 83 | (+) 11114 | 0.008032 | | 4 1 3 1 | 8 27 1 2 | 126 83 | (-) 11114 | -0.009706 | | 4 1 3 1 | 9 27 1 2 | 127 83 | (+) 11115 | -0.005329 | | 4 1 3 1 | 9 27 1 2 | 127 83 | (-) 11115 | 0.006814 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | 0.008605 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.011987 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.020143 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.011054 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.021282 | | 4 1 3 1 | 3 29 1 2 | 121 85 | (-) 11377 | -0.006592 | | 4 1 3 1 | 8 29 1 2 | 126 85 | (-) 11382 | 0.005316 | | 4 1 3 1 | 10 29 1 2 | 128 85 | (-) 11384 | 0.006710 | | 4 1 3 1 | 6 38 1 2 | 124 94 | (+) 12586 | 0.008252 | | 4 1 3 1 | 7 38 1 2 | 125 94 | (+) 12587 | 0.011037 | | 4 1 3 1 | 8 38 1 2 | 126 94 | (+) 12588 | -0.005286 | | 2 2 1 2 | 1 5 1 1 | 1 117 | (+) 15545 | -0.005102 | | 4 2 3 2 | 1 5 1 1 | 119 117 | (-) 15663 | -0.006056 | | 1 3 2 3 | 23 21 1 1 | 85 164 | (-) 21927 | -0.006056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.198415 Printed all double excitations greater than 0.005026 ******************************************************************************* -------------------------- 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 0.2438547812 6.6356261438 2 0.3212022306 8.7403573059 3 0.3230306969 8.7901124050 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.049046763204572 @@ 3 2 -106.971699313848831 @@ 3 3 -106.969870847546119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0897 % Double Excitation Contribution : 4.9103 % ||T1||/||T2|| : 4.4006 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 | | 0.822060 | | 1 3 | 2 1 | 80 | | 0.424972 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.045730 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.055100 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.058763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9300 Printed all single excitations greater than 0.195028 Printed all double excitations greater than 0.044318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3171 % Double Excitation Contribution : 4.6829 % ||T1||/||T2|| : 4.5116 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 | | -0.746154 | | 3 1 | 2 2 | 33 | | 0.509637 | | 3 1 | 3 2 | 34 | | -0.243502 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 1 | 1 2 | 135 | 0.008983 | | 3 1 1 1 | 26 2 1 1 | 26 2 | 160 | 0.010825 | | 3 1 1 1 | 27 2 1 1 | 27 2 | 161 | 0.008943 | | 3 1 1 1 | 1 2 2 1 | 32 2 | 166 | 0.008998 | | 3 1 1 1 | 10 41 2 1 | 41 41 | 5401 | -0.014278 | | 3 1 1 1 | 11 41 2 1 | 42 41 | 5402 | 0.012309 | | 3 1 1 1 | 16 41 2 1 | 47 41 | 5407 | -0.019734 | | 3 1 1 1 | 17 41 2 1 | 48 41 | 5408 | 0.012088 | | 3 1 1 1 | 26 41 2 1 | 57 41 | 5417 | -0.017625 | | 3 1 1 1 | 27 41 2 1 | 58 41 | 5418 | -0.008995 | | 3 1 1 1 | 13 42 1 1 | 13 42 | 5507 | 0.017675 | | 3 1 1 1 | 14 42 1 1 | 14 42 | 5508 | -0.024234 | | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.039535 | | 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.021883 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.041558 | | 3 1 1 1 | 21 42 1 1 | 21 42 | 5515 | -0.028000 | | 3 1 1 1 | 22 42 1 1 | 22 42 | 5516 | 0.022170 | | 3 1 1 1 | 25 42 1 1 | 25 42 | 5519 | -0.011263 | | 3 1 1 1 | 27 42 1 1 | 27 42 | 5521 | -0.017372 | | 3 1 1 1 | 29 42 1 1 | 29 42 | 5523 | 0.012342 | | 3 1 1 1 | 30 42 1 1 | 30 42 | 5524 | -0.013988 | | 3 1 1 1 | 13 42 2 1 | 44 42 | 5538 | 0.020063 | | 3 1 1 1 | 14 42 2 1 | 45 42 | 5539 | -0.026142 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.040873 | | 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.022843 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.042451 | | 3 1 1 1 | 21 42 2 1 | 52 42 | 5546 | -0.028194 | | 3 1 1 1 | 22 42 2 1 | 53 42 | 5547 | 0.022531 | | 3 1 1 1 | 25 42 2 1 | 56 42 | 5550 | -0.011410 | | 3 1 1 1 | 27 42 2 1 | 58 42 | 5552 | -0.017671 | | 3 1 1 1 | 29 42 2 1 | 60 42 | 5554 | 0.012401 | | 3 1 1 1 | 30 42 2 1 | 61 42 | 5555 | -0.014092 | | 3 1 1 1 | 2 43 1 1 | 2 43 | 5630 | 0.012419 | | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.011373 | | 3 1 1 1 | 4 43 1 1 | 4 43 | 5632 | -0.017781 | | 3 1 1 1 | 5 43 1 1 | 5 43 | 5633 | 0.009899 | | 3 1 1 1 | 7 43 1 1 | 7 43 | 5635 | -0.027149 | | 3 1 1 1 | 10 43 1 1 | 10 43 | 5638 | -0.018152 | | 3 1 1 1 | 12 43 1 1 | 12 43 | 5640 | 0.022309 | | 3 1 1 1 | 14 43 1 1 | 14 43 | 5642 | 0.029188 | | 3 1 1 1 | 24 43 1 1 | 24 43 | 5652 | 0.014650 | | 3 1 1 1 | 22 43 2 1 | 53 43 | 5681 | -0.012046 | | 3 1 1 1 | 23 43 2 1 | 54 43 | 5682 | 0.017164 | | 3 1 1 1 | 24 43 2 1 | 55 43 | 5683 | -0.026284 | | 3 1 1 1 | 25 43 2 1 | 56 43 | 5684 | 0.016374 | | 3 1 1 1 | 28 43 2 1 | 59 43 | 5687 | -0.028425 | | 3 1 1 1 | 30 43 2 1 | 61 43 | 5689 | 0.017000 | | 3 1 1 1 | 31 43 2 1 | 62 43 | 5690 | -0.015430 | | 3 1 1 1 | 16 44 2 1 | 47 44 | 5809 | 0.012829 | | 3 1 1 1 | 21 44 2 1 | 52 44 | 5814 | -0.009453 | | 3 1 1 1 | 23 44 2 1 | 54 44 | 5816 | -0.012660 | | 3 1 1 1 | 5 46 1 1 | 5 46 | 6035 | -0.009737 | | 3 1 1 1 | 1 46 2 1 | 32 46 | 6062 | -0.009286 | | 3 1 1 1 | 5 46 2 1 | 36 46 | 6066 | -0.010437 | | 4 1 2 1 | 3 41 1 1 | 65 41 | 5425 | -0.013461 | | 4 1 2 1 | 5 43 1 1 | 67 43 | 5695 | 0.012410 | | 4 1 2 1 | 8 43 1 1 | 70 43 | 5698 | 0.009598 | | 1 1 3 1 | 8 1 1 1 | 86 1 | 86 | 0.010686 | | 1 1 3 1 | 9 1 1 1 | 87 1 | 87 | -0.009363 | | 1 1 3 1 | 51 1 1 1 | 129 1 | 129 | 0.010800 | | 1 1 3 1 | 52 1 1 1 | 130 1 | 130 | 0.008935 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.009272 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.015817 | | 1 1 3 1 | 18 41 1 1 | 96 41 | 5456 | -0.017449 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.019060 | | 1 1 3 1 | 20 41 1 1 | 98 41 | 5458 | 0.023760 | | 1 1 3 1 | 21 41 1 1 | 99 41 | 5459 | -0.012396 | | 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | 0.040151 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.013316 | | 1 1 3 1 | 26 41 1 1 | 104 41 | 5464 | 0.023369 | | 1 1 3 1 | 27 41 1 1 | 105 41 | 5465 | 0.015547 | | 1 1 3 1 | 28 41 1 1 | 106 41 | 5466 | -0.031669 | | 1 1 3 1 | 30 41 1 1 | 108 41 | 5468 | -0.041995 | | 1 1 3 1 | 38 41 1 1 | 116 41 | 5476 | 0.010026 | | 1 1 3 1 | 40 41 1 1 | 118 41 | 5478 | -0.020851 | | 1 1 3 1 | 42 41 1 1 | 120 41 | 5480 | 0.009387 | | 1 1 3 1 | 45 41 1 1 | 123 41 | 5483 | 0.011900 | | 1 1 3 1 | 3 42 1 1 | 81 42 | 5575 | 0.009591 | | 1 1 3 1 | 9 42 1 1 | 87 42 | 5581 | 0.013136 | | 1 1 3 1 | 19 42 1 1 | 97 42 | 5591 | 0.011921 | | 1 1 3 1 | 27 42 1 1 | 105 42 | 5599 | 0.008978 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | -0.011998 | | 1 1 3 1 | 6 43 1 1 | 84 43 | 5712 | -0.015286 | | 1 1 3 1 | 7 43 1 1 | 85 43 | 5713 | 0.019772 | | 1 1 3 1 | 8 43 1 1 | 86 43 | 5714 | -0.027825 | | 1 1 3 1 | 9 43 1 1 | 87 43 | 5715 | 0.017784 | | 1 1 3 1 | 12 43 1 1 | 90 43 | 5718 | -0.029495 | | 1 1 3 1 | 14 43 1 1 | 92 43 | 5720 | 0.017045 | | 1 1 3 1 | 15 43 1 1 | 93 43 | 5721 | -0.015932 | | 1 1 3 1 | 20 43 1 1 | 98 43 | 5726 | 0.012822 | | 1 1 3 1 | 23 43 1 1 | 101 43 | 5729 | 0.009718 | | 1 1 3 1 | 17 44 1 1 | 95 44 | 5857 | 0.012119 | | 1 1 3 1 | 21 44 1 1 | 99 44 | 5861 | 0.012754 | | 1 1 3 1 | 46 44 1 1 | 124 44 | 5886 | 0.010966 | | 1 1 3 1 | 47 44 1 1 | 125 44 | 5887 | -0.011373 | | 1 1 3 1 | 48 44 1 1 | 126 44 | 5888 | 0.014818 | | 1 1 3 1 | 52 44 1 1 | 130 44 | 5892 | 0.014393 | | 1 1 3 1 | 54 44 1 1 | 132 44 | 5894 | -0.008777 | | 1 1 3 1 | 9 45 1 1 | 87 45 | 5983 | -0.009547 | | 1 1 3 1 | 12 45 1 1 | 90 45 | 5986 | -0.008714 | | 1 1 3 1 | 14 45 1 1 | 92 45 | 5988 | 0.008797 | | 1 1 3 1 | 16 45 1 1 | 94 45 | 5990 | 0.010965 | | 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | 0.009244 | | 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | 0.009476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.195261 Printed all double excitations greater than 0.008656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2201 % Double Excitation Contribution : 4.7799 % ||T1||/||T2|| : 4.4633 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 | | -0.226297 | | 1 3 | 2 1 | 80 | | 0.488163 | | 1 3 | 3 1 | 81 | | 0.644881 | | 1 3 | 4 1 | 82 | | -0.314331 | | 1 3 | 7 1 | 85 | | 0.288060 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | -0.045152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.195162 Printed all double excitations greater than 0.043726 ******************************************************************************* -------------------------- 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 0.2413823872 6.5683488783 2 0.3188561134 8.6765162081 3 0.3193645746 8.6903521434 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.051519157292532 @@ 3 2 -106.974045431093415 @@ 3 3 -106.973536969813779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3763 % Double Excitation Contribution (+/-): 0.4123 % / 1.2113 % ||T1||/||T2|| : 7.7839 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 | | 0.821479 | | 1 3 | 2 1 | 80 | | 0.443438 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.026852 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.028993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.198370 Printed all double excitations greater than 0.025485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4248 % Double Excitation Contribution (+/-): 0.4257 % / 1.1495 % ||T1||/||T2|| : 7.9047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 81 | | 0.234259 | | 3 1 | 1 2 | 32 | | -0.698872 | | 3 1 | 2 2 | 33 | | 0.496902 | | 3 1 | 3 2 | 34 | | -0.242951 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | -0.005107 | | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.006702 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.005786 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | -0.005401 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.009244 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | 0.005369 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | -0.005679 | | 3 1 1 1 | 26 41 2 1 | 57 41 | (+) 5417 | -0.005550 | | 3 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | 0.008258 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.008317 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.011404 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.018572 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.010301 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.019514 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.013118 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.010406 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.005285 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.008148 | | 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.005791 | | 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.006545 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.007487 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.010922 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.013962 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.018436 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.007104 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.010198 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.015906 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.019610 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.011230 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.013148 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.008758 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.010436 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.005289 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.006425 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.008208 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.005459 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.005788 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.006549 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.005595 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.005934 | | 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.008024 | | 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.012924 | | 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | 0.008558 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.010747 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.014167 | | 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | -0.007195 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.005924 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.008436 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.012904 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.008039 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.013937 | | 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.008329 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.007562 | | 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.006234 | | 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.006446 | | 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | 0.005120 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.005096 | | 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | -0.006030 | | 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.006304 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.006075 | | 1 1 3 1 | 51 1 1 1 | 129 1 | (-) 129 | -0.005090 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.007009 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.007994 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.009061 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.010883 | | 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.005679 | | 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | -0.018693 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.006272 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | -0.010871 | | 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.007302 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.014818 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.019682 | | 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | 0.009805 | | 1 1 3 1 | 45 41 1 1 | 123 41 | (-) 5483 | -0.005589 | | 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | -0.006419 | | 1 1 3 1 | 19 42 1 1 | 97 42 | (-) 5591 | -0.005823 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.007785 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.008246 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.012498 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.008000 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.011217 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.013980 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | 0.006845 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.008243 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.006409 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.007597 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (+) 5726 | 0.005081 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.006157 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | -0.006198 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.006489 | | 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | -0.005683 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.006541 | | 1 1 3 1 | 16 45 1 1 | 94 45 | (-) 5990 | -0.005431 | | 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | 0.005646 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.006076 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.006253 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.006358 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.007841 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.008193 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.016188 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.011003 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.008779 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.006392 | | 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | -0.005328 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.005093 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.007287 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.010971 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.006994 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.011547 | | 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | -0.006782 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.006407 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | -0.007245 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.009912 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.015987 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.008886 | | 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | -0.005022 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.005219 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.005290 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.005314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9272 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.005020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4212 % Double Excitation Contribution (+/-): 0.4003 % / 1.1785 % ||T1||/||T2|| : 7.8954 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 | | -0.245426 | | 1 3 | 2 1 | 80 | | 0.457862 | | 1 3 | 3 1 | 81 | | 0.611238 | | 1 3 | 4 1 | 82 | | -0.318373 | | 1 3 | 7 1 | 85 | | 0.309400 | | 3 1 | 1 2 | 32 | | 0.265890 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.007074 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.007435 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.005082 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.007206 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.006209 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.007621 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.005120 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.005058 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.006541 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | -0.006764 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | 0.005177 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.008684 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.008951 | | 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | 0.005973 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | -0.005140 | | 3 1 1 1 | 7 48 1 2 | 7 104 | (-) 13809 | 0.005260 | | 3 1 1 1 | 8 48 1 2 | 8 104 | (-) 13810 | 0.005359 | | 3 1 1 1 | 11 48 1 2 | 11 104 | (-) 13813 | 0.010037 | | 3 1 1 1 | 15 48 1 2 | 15 104 | (-) 13817 | 0.005269 | | 3 1 1 1 | 16 48 1 2 | 16 104 | (-) 13818 | -0.007346 | | 3 1 1 1 | 18 48 1 2 | 18 104 | (-) 13820 | -0.009381 | | 3 1 1 1 | 26 48 2 2 | 57 104 | (-) 13859 | 0.005310 | | 3 1 1 1 | 27 48 2 2 | 58 104 | (-) 13860 | -0.006980 | | 3 1 1 1 | 28 48 2 2 | 59 104 | (-) 13861 | 0.012353 | | 3 1 1 1 | 29 48 2 2 | 60 104 | (-) 13862 | -0.005990 | | 3 1 1 1 | 7 49 1 2 | 7 105 | (-) 13943 | -0.007233 | | 3 1 1 1 | 13 49 2 2 | 44 105 | (-) 13980 | 0.005288 | | 3 1 1 1 | 15 49 2 2 | 46 105 | (-) 13982 | -0.005469 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.006531 | | 3 1 1 1 | 17 49 2 2 | 48 105 | (-) 13984 | 0.007612 | | 3 1 1 1 | 20 49 2 2 | 51 105 | (-) 13987 | 0.013168 | | 3 1 1 1 | 23 49 2 2 | 54 105 | (-) 13990 | 0.006999 | | 3 1 1 1 | 24 49 2 2 | 55 105 | (-) 13991 | 0.006353 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.010207 | | 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.012798 | | 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | -0.015802 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.012180 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | -0.006538 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | -0.008283 | | 3 1 1 1 | 10 50 1 2 | 10 106 | (-) 14080 | 0.008102 | | 3 1 1 1 | 11 50 1 2 | 11 106 | (-) 14081 | -0.005864 | | 3 1 1 1 | 4 51 1 2 | 4 107 | (-) 14208 | 0.005293 | | 3 1 1 1 | 5 51 1 2 | 5 107 | (-) 14209 | -0.008449 | | 3 1 1 1 | 9 51 1 2 | 9 107 | (-) 14213 | -0.008984 | | 3 1 1 1 | 11 51 1 2 | 11 107 | (-) 14215 | 0.005787 | | 3 1 1 1 | 4 51 2 2 | 35 107 | (-) 14239 | 0.006541 | | 3 1 1 1 | 5 51 2 2 | 36 107 | (-) 14240 | -0.009529 | | 3 1 1 1 | 6 51 2 2 | 37 107 | (-) 14241 | 0.006224 | | 3 1 1 1 | 9 51 2 2 | 40 107 | (-) 14244 | -0.010843 | | 3 1 1 1 | 11 51 2 2 | 42 107 | (-) 14246 | 0.007367 | | 3 1 1 1 | 12 51 2 2 | 43 107 | (-) 14247 | -0.006334 | | 3 1 1 1 | 21 55 1 2 | 21 111 | (-) 14761 | -0.005149 | | 3 1 1 1 | 22 55 1 2 | 22 111 | (-) 14762 | 0.008376 | | 3 1 1 1 | 26 55 1 2 | 26 111 | (-) 14766 | 0.009506 | | 3 1 1 1 | 28 55 1 2 | 28 111 | (-) 14768 | -0.008184 | | 3 1 1 1 | 29 55 1 2 | 29 111 | (-) 14769 | 0.005553 | | 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | 0.012444 | | 4 1 2 1 | 3 48 1 2 | 65 104 | (-) 13867 | -0.009706 | | 4 1 2 1 | 4 48 1 2 | 66 104 | (-) 13868 | 0.006814 | | 4 1 2 1 | 6 49 1 2 | 68 105 | (-) 14004 | -0.006250 | | 4 1 2 1 | 15 54 1 2 | 77 110 | (-) 14683 | 0.006791 | | 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | 0.007089 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.005618 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.007489 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.005116 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.005459 | | 1 1 3 1 | 45 35 1 2 | 123 91 | (-) 12183 | -0.006056 | | 1 1 3 1 | 27 46 1 2 | 105 102 | (-) 13639 | -0.005093 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | 0.005374 | | 1 1 3 1 | 13 47 1 2 | 91 103 | (-) 13759 | -0.005675 | | 1 1 3 1 | 23 47 1 2 | 101 103 | (-) 13769 | -0.005363 | | 1 1 3 1 | 10 48 1 2 | 88 104 | (-) 13890 | 0.006266 | | 1 1 3 1 | 11 48 1 2 | 89 104 | (-) 13891 | -0.008778 | | 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | 0.014478 | | 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.007907 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.015540 | | 1 1 3 1 | 18 48 1 2 | 96 104 | (-) 13898 | -0.012042 | | 1 1 3 1 | 19 48 1 2 | 97 104 | (-) 13899 | 0.008904 | | 1 1 3 1 | 24 48 1 2 | 102 104 | (-) 13904 | -0.006032 | | 1 1 3 1 | 26 48 1 2 | 104 104 | (-) 13906 | 0.006199 | | 1 1 3 1 | 47 48 1 2 | 125 104 | (-) 13927 | -0.005655 | | 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | 0.005080 | | 1 1 3 1 | 53 48 1 2 | 131 104 | (-) 13933 | -0.007530 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | 0.005736 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | 0.007226 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.009748 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.016402 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.008659 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.016641 | | 1 1 3 1 | 27 49 1 2 | 105 105 | (-) 14041 | -0.012476 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.009206 | | 1 1 3 1 | 33 49 1 2 | 111 105 | (-) 14047 | -0.006255 | | 1 1 3 1 | 35 49 1 2 | 113 105 | (-) 14049 | 0.006205 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | 0.008605 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.011987 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.020143 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.011054 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.021282 | | 1 1 3 1 | 5 50 1 2 | 83 106 | (+) 14153 | 0.005542 | | 1 1 3 1 | 13 50 1 2 | 91 106 | (-) 14161 | -0.006592 | | 1 1 3 1 | 18 50 1 2 | 96 106 | (-) 14166 | 0.005316 | | 1 1 3 1 | 20 50 1 2 | 98 106 | (-) 14168 | 0.006710 | | 1 1 3 1 | 6 54 1 2 | 84 110 | (-) 14690 | -0.006052 | | 1 1 3 1 | 47 54 1 2 | 125 110 | (-) 14731 | 0.007960 | | 1 1 3 1 | 51 54 1 2 | 129 110 | (-) 14735 | 0.007928 | | 1 1 3 1 | 53 54 1 2 | 131 110 | (-) 14737 | -0.007095 | | 1 1 3 1 | 31 55 1 2 | 109 111 | (+) 14849 | 0.006837 | | 3 2 1 2 | 26 10 1 1 | 26 122 | (+) 16240 | -0.005958 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.008374 | | 1 2 3 2 | 16 3 1 1 | 94 115 | (+) 15370 | 0.008252 | | 1 2 3 2 | 17 3 1 1 | 95 115 | (+) 15371 | 0.011037 | | 1 2 3 2 | 18 3 1 1 | 96 115 | (+) 15372 | -0.005286 | | 1 2 3 2 | 41 5 1 1 | 119 117 | (+) 15663 | -0.005654 | | 1 2 3 2 | 3 7 1 1 | 81 119 | (+) 15893 | 0.005967 | | 1 2 3 2 | 43 8 1 1 | 121 120 | (+) 16067 | 0.005189 | | 1 2 3 2 | 28 12 1 1 | 106 124 | (+) 16588 | -0.007734 | | 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | -0.010626 | | 1 2 3 2 | 30 12 1 1 | 108 124 | (+) 16590 | 0.005553 | | 1 2 3 2 | 27 25 1 1 | 105 137 | (+) 18329 | -0.005102 | | 1 2 3 2 | 11 26 1 1 | 89 138 | (-) 18447 | 0.006056 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.006160 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.006082 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.006367 | | 4 1 1 2 | 16 32 2 1 | 32 94 | (+) 32090 | 0.009641 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | -0.006045 | | 4 1 1 2 | 4 38 1 1 | 4 100 | (+) 32626 | 0.009887 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.013845 | | 4 1 1 2 | 6 38 1 1 | 6 100 | (+) 32628 | -0.006912 | | 4 1 1 2 | 9 38 1 1 | 9 100 | (+) 32631 | 0.005668 | | 4 1 1 2 | 14 42 2 1 | 30 104 | (+) 33028 | 0.005329 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.007465 | | 4 1 1 2 | 13 52 2 1 | 29 114 | (+) 33967 | 0.005086 | | 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | 0.006209 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.013936 | | 3 1 2 2 | 2 32 1 1 | 34 94 | (+) 32092 | -0.006001 | | 3 1 2 2 | 5 32 1 1 | 37 94 | (+) 32095 | 0.005066 | | 3 1 2 2 | 11 49 1 1 | 43 111 | (+) 33699 | -0.005046 | | 2 1 3 2 | 23 30 1 1 | 86 92 | (+) 31956 | -0.005909 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | -0.008408 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.007312 | | 2 1 3 2 | 21 40 1 1 | 84 102 | (+) 32894 | -0.008032 | | 2 1 3 2 | 22 40 1 1 | 85 102 | (+) 32895 | -0.010414 | | 2 1 3 2 | 26 40 1 1 | 89 102 | (+) 32899 | -0.005541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.198415 Printed all double excitations greater than 0.005026 ******************************************************************************* -------------------------- 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 0.3033624686 8.2549126891 2 0.3046333232 8.2894944011 3 0.3772076002 10.2643409358 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.989539075804615 @@ 4 2 -106.988268221234577 @@ 4 3 -106.915693944251856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0315 % Double Excitation Contribution : 4.9685 % ||T1||/||T2|| : 4.3734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.542301 | | 2 3 | 2 1 | 65 | | -0.361507 | | 3 2 | 1 1 | 33 | | 0.542300 | | 3 2 | 2 1 | 34 | | -0.361507 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010830 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010773 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.010773 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010830 | | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.010157 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.009144 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.022740 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.011227 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012516 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.016428 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.024434 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.015043 | | 4 1 1 1 | 14 9 1 2 | 14 65 | 23986 | 0.009195 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.012847 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.012495 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.013276 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.010222 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.012670 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.017202 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.022933 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.036654 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.020780 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.038366 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.026840 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.021867 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.011708 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015245 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013672 | | 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | 0.010512 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.025746 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.016392 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014825 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.010625 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.011347 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.014511 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.020251 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.012983 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.011260 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.010489 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.009487 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.009977 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.010841 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.014026 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.022873 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.013437 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.009541 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.018121 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.014915 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.019383 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.030119 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.016965 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.030488 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.020784 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.016761 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.011836 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.010369 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.010123 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.014731 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.010400 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.012476 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.015426 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.020790 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.012199 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.011617 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.009487 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.009977 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.010841 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.014026 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.022873 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.017202 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.022933 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.036654 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.020780 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.038366 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.026840 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.021867 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.011708 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015245 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013672 | | 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | 0.010512 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.010123 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.014731 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.010400 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.012476 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.015426 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.016428 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.024434 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.015043 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.025746 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.016392 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.014825 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.010625 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.013437 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.009541 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.018121 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.022740 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.011227 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.011347 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.011260 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.010489 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.010157 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.009144 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.013276 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.010222 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.012671 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.014915 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.019383 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.030119 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.016965 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.030488 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.020784 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.016761 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.011836 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.010369 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.014511 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.020251 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.012983 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.020790 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.012199 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.011617 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.012516 | | 2 2 3 2 | 18 10 1 1 | 81 122 | 29411 | 0.009195 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.012847 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.194968 Printed all double excitations greater than 0.008916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2573 % Double Excitation Contribution : 4.7427 % ||T1||/||T2|| : 4.4817 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 | | -0.544749 | | 2 3 | 2 1 | 65 | | 0.360347 | | 3 2 | 1 1 | 33 | | 0.544749 | | 3 2 | 2 1 | 34 | | -0.360347 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010898 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010898 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010898 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.010898 | | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.010178 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.009151 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.022850 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.011282 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.008875 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.014041 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.023071 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.014228 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.010584 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.011618 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.013322 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.010254 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.012723 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.014761 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.021356 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.035922 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.020275 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.038198 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.026883 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.021824 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.011698 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015225 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013689 | | 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | 0.010505 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.025208 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.016223 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014597 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.010474 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.011014 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.014041 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.019875 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.012670 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.010584 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.010219 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.009525 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.010018 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.010909 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.014088 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.022986 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.013498 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.009597 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.018211 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.014761 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.019217 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.030027 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.016909 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.030563 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.020919 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.016830 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.008841 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.011909 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.010440 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.010100 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.014700 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.010386 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.012456 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.015397 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.020630 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.012227 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.011551 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.009525 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.010018 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.010909 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.014088 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.022986 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.014761 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.021357 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.035922 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.020275 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.038198 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.026883 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.021824 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.011698 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015225 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013689 | | 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | -0.010505 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.010100 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.014700 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.010386 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.012456 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.015397 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.014041 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.023071 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.014228 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.025208 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.016223 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014597 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.010474 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.013498 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.009597 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.018211 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.022850 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.011282 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.011014 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.010584 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.010219 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.010178 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.009151 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.013322 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.010254 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.012723 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.014761 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.019217 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.030027 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.016909 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.030563 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.020919 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.016830 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | -0.008841 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.011909 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.010440 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.014041 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.019875 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.012670 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.020630 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.012227 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.011551 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.008875 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.010584 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.011618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.195200 Printed all double excitations greater than 0.008711 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1963 % Double Excitation Contribution : 4.8037 % ||T1||/||T2|| : 4.4517 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 | | 0.404578 | | 2 3 | 2 1 | 65 | | 0.521422 | | 3 2 | 1 1 | 33 | | 0.404632 | | 3 2 | 2 1 | 34 | | 0.521493 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 2 1 1 | 91 2 | 225 | -0.010406 | | 1 2 3 1 | 49 2 1 1 | 127 2 | 261 | -0.010374 | | 3 1 1 2 | 2 9 1 1 | 2 71 | 9382 | -0.010373 | | 3 1 1 2 | 2 45 1 1 | 2 107 | 14206 | 0.010404 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.016849 | | 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.009721 | | 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | -0.008817 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.012699 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.009972 | | 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | 0.012239 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.013833 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.023049 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.034623 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.020677 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.012026 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.008771 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.013421 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.009221 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.009770 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.010170 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.009638 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.012727 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.014666 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.027252 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.013787 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.028361 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.021583 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.016104 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.010978 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.010984 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.036886 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.025372 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.021204 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.011363 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.014830 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.013027 | | 3 1 2 1 | 12 7 1 2 | 44 63 | 23828 | 0.010209 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.010920 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.019917 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.028138 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.017239 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.011036 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.009388 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.009680 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.017638 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.008943 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.013251 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.010900 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.011201 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.022122 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.010287 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.022071 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.017204 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.012074 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.009245 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.009597 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.010071 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.013747 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.021927 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.013490 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.017768 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.022171 | | 2 1 3 1 | 29 6 1 2 | 92 62 | 23782 | 0.011054 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.029304 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.019425 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.016371 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.011586 | | 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.009852 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.009772 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.009386 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.009679 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.017635 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.012726 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.014663 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.027248 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.013786 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.028357 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.021580 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.016102 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.010976 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.010982 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.009244 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.009596 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.010070 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.013745 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.021924 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.013489 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.017765 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.022168 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023046 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.034618 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.020674 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.036881 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.025369 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.021201 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011362 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.014828 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.013026 | | 4 2 1 2 | 1 9 2 1 | 17 121 | 29253 | 0.010207 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.008942 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.013249 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.016847 | | 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.009720 | | 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | -0.008816 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | 0.012697 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.009970 | | 3 2 2 2 | 2 8 1 1 | 34 120 | 29176 | 0.011053 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.010918 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.009220 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.009769 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.011035 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.010169 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.009637 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.010899 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.011200 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.022119 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.010286 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.022068 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.017201 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.012073 | | 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | 0.012238 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.019914 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.028134 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.017236 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.029300 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.019422 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.016369 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.011585 | | 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.009851 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.013831 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.009771 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.012024 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.008770 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.013419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.195137 Printed all double excitations greater than 0.008767 ******************************************************************************* -------------------------- 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 0.3003584251 8.1731685074 2 0.3042414702 8.2788315390 3 0.3764365694 10.2433601208 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.992543119298873 @@ 4 2 -106.988660074217393 @@ 4 3 -106.916464975039901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4746 % Double Excitation Contribution (+/-): 0.3557 % / 1.1697 % ||T1||/||T2|| : 8.0347 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 | | 0.539735 | | 2 3 | 2 1 | 65 | | -0.372441 | | 3 2 | 1 1 | 33 | | 0.539733 | | 3 2 | 2 1 | 34 | | -0.372440 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | 0.005331 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | 0.005389 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.005389 | | 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | 0.005331 | | 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | -0.005050 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009486 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011361 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.005608 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007070 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.011801 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.007213 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.005728 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006504 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | 0.004980 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.006609 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.005089 | | 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | -0.006312 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007229 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.010473 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.017698 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.010000 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.018930 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.013345 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.010838 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.005818 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007585 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006801 | | 3 1 2 1 | 26 5 1 2 | 58 61 | (-) 23654 | -0.005249 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.013019 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.008454 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007559 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.005467 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.005792 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.005779 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.009480 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.006073 | | 3 1 2 1 | 18 9 1 2 | 50 65 | (-) 24022 | 0.005253 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.004997 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.005406 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.006035 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.007027 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.009620 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.011430 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.005780 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.006733 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007496 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.009056 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.005783 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008506 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.010594 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.014340 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.005665 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.008035 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.012125 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.014973 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.008479 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.010322 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.006661 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008279 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.005873 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.005152 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.005289 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.006265 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.007672 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.005417 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.005351 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006485 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.006674 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008015 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.008127 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.010413 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.004990 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.006281 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.005884 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.004997 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.005406 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.006035 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.007027 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.009620 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.011430 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007229 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.010473 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.017698 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.010000 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.018930 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.013345 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.010838 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.005818 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007585 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006801 | | 4 2 1 2 | 15 7 2 1 | 31 119 | (-) 29079 | -0.005249 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.005289 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.006265 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.007672 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.005417 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.005351 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.006485 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.006674 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008015 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.007070 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.011801 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.007213 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.013019 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.008454 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.007559 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.005467 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.005780 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.006733 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007496 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.009056 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009486 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.011361 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.005608 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.010594 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.005779 | | 3 2 2 2 | 23 10 1 1 | 55 122 | (-) 29385 | 0.005253 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.005665 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.008479 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.004990 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.006661 | | 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.005050 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | 0.004980 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.006609 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.005089 | | 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | -0.006312 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.005783 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.008506 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.014340 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.008035 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.014973 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.010322 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008280 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.005873 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.005152 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.005792 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.009480 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.006073 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010413 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.006281 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.005884 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.005727 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006504 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.012125 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.008127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9329 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.004940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4022 % Double Excitation Contribution (+/-): 0.3678 % / 1.2300 % ||T1||/||T2|| : 7.8477 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 | | -0.552619 | | 2 3 | 2 1 | 65 | | 0.366500 | | 3 2 | 1 1 | 33 | | 0.552622 | | 3 2 | 2 1 | 34 | | -0.366499 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | 0.005484 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | 0.005484 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005484 | | 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | -0.005484 | | 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | -0.005179 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009677 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011595 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.005723 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006213 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.008142 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012257 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.007499 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006307 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006317 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | 0.005101 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.006763 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.005209 | | 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | -0.006453 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008674 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.011578 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.018586 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.010534 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.019531 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.013700 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011149 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.005977 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007788 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006981 | | 3 1 2 1 | 26 5 1 2 | 58 61 | (-) 23654 | -0.005383 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.013017 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.008346 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007510 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.005416 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.005913 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.005944 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.009466 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.006129 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.005102 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.005529 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.006162 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.007168 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.009825 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.011673 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.005887 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.006858 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007645 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.009244 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.006023 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008835 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.011178 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.014793 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.005980 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.008276 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.012721 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.015325 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.008791 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.010533 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.006938 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008451 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.005975 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.005255 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.005185 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.006127 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.007506 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.005304 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.005232 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006350 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.006526 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007841 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.008355 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.010263 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.006102 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.005780 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.005102 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.005529 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.006162 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.007168 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.009825 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.011673 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.008674 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.011578 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.018586 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.010534 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.019531 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.013700 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011149 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.005977 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007788 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006981 | | 4 2 1 2 | 15 7 2 1 | 31 119 | (-) 29079 | 0.005383 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.005185 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.006127 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.007506 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.005304 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.005232 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006350 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.006526 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007841 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.008142 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.012257 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.007499 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.013017 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.008346 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007510 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.005416 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.005887 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.006858 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007645 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.009243 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009677 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.011595 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.005723 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.011177 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.005944 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.005980 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.008791 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.006938 | | 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | 0.005179 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.005101 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.006763 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.005209 | | 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | 0.006453 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.006023 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.008835 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.014793 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.008276 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.015325 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.010533 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.008450 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.005975 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | -0.005255 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.005913 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.009466 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.006129 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.010263 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.006102 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.005780 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.006214 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.006307 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.006317 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.012720 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.008355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.005056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3760 % Double Excitation Contribution (+/-): 0.4112 % / 1.2129 % ||T1||/||T2|| : 7.7831 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 | | 0.426049 | | 2 3 | 2 1 | 65 | | 0.516029 | | 3 2 | 1 1 | 33 | | 0.426278 | | 3 2 | 2 1 | 34 | | 0.516354 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 2 1 1 | 91 2 | (-) 225 | 0.005111 | | 1 2 3 1 | 49 2 1 1 | 127 2 | (-) 261 | 0.005154 | | 3 1 1 2 | 2 9 1 1 | 2 71 | (-) 9382 | -0.005150 | | 3 1 1 2 | 2 45 1 1 | 2 107 | (-) 14206 | 0.005108 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.007403 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.008860 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | -0.006294 | | 4 1 1 1 | 15 6 2 2 | 31 62 | (-) 23721 | -0.006067 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008228 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.009568 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.016996 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.009467 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.005967 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.006634 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.005349 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.005713 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.009046 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.014439 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.007823 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.015063 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.011317 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.008533 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.005801 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.005775 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.018074 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.012591 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.010412 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.005601 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007320 | | 3 1 2 1 | 11 7 1 2 | 43 63 | (-) 23827 | 0.006439 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.007184 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.007581 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.011135 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.013780 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.007629 | | 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | 0.005405 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.007964 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.009257 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.005781 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.006971 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011319 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.007536 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.010596 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.011752 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.006827 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.006100 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.010139 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.011782 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.007637 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.009002 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.005264 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.006427 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.005742 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.006847 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.009072 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.010899 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.005708 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.006708 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.007255 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.008826 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.009148 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.011011 | | 2 1 3 1 | 29 6 1 2 | 92 62 | (-) 23782 | -0.005489 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011508 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014298 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.007905 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.009662 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006384 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.008015 | | 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | -0.005703 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.007960 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.009252 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.005710 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.009042 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.014431 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.007820 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.015056 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.011311 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.008529 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.005798 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.005772 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.005739 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.006842 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.009066 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.010892 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.005704 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.006704 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.007250 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.008820 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.009142 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.011004 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.009561 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.016986 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.009461 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.018063 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.012584 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.010406 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.005598 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007316 | | 4 2 1 2 | 16 9 1 1 | 16 121 | (-) 29252 | 0.006435 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.005778 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.006968 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.007399 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.008855 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | -0.006290 | | 3 2 2 2 | 2 8 1 1 | 34 120 | (-) 29176 | -0.005485 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011312 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.007179 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.010590 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.011127 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.006823 | | 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | 0.005402 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.007633 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.007900 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.005261 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006380 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.005346 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.007532 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.011746 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.006097 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.011775 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.008997 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.006424 | | 2 2 3 2 | 4 7 1 1 | 67 119 | (-) 29115 | -0.006063 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.007576 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.013772 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.007624 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014289 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.009656 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.008010 | | 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | -0.005700 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.008225 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.005963 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.006631 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.010133 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.198369 Printed all double excitations greater than 0.005097 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 : -107.2929015444458969 Iter. 1: Coupled cluster CC3 energy : -107.3040331983521440 Iter. 2: Coupled cluster CC3 energy : -107.3033685819050049 Iter. 3: Coupled cluster CC3 energy : -107.3034780744448113 Iter. 4: Coupled cluster CC3 energy : -107.3035613762615412 Iter. 5: Coupled cluster CC3 energy : -107.3035712431013735 Iter. 6: Coupled cluster CC3 energy : -107.3035624299891140 Iter. 7: Coupled cluster CC3 energy : -107.3035629330151579 Iter. 8: Coupled cluster CC3 energy : -107.3035638910000529 Iter. 9: Coupled cluster CC3 energy : -107.3035636313194345 Iter. 10: Coupled cluster CC3 energy : -107.3035637110244664 Iter. 11: Coupled cluster CC3 energy : -107.3035637334963184 Iter. 12: Coupled cluster CC3 energy : -107.3035637059813325 Iter. 13: Coupled cluster CC3 energy : -107.3035637058766554 CC3 energy converged to within 0.10D-07 is -107.303563705877 Final 2-norm of the CC vector function: 1.58235127D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9905779197 Total RSTAR energy: -107.2929015444 Total CC3 energy: -107.3035637059 +--------------------------------------------+ ! 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= 0.318556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2557836931 6.9602283483 2 0.3017443899 8.2108825271 3 0.3134487437 8.5293741958 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.047780012750763 @@ 1 2 -107.001819315963914 @@ 1 3 -106.990114962145640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5771 % Double Excitation Contribution : 9.4229 % ||T1||/||T2|| : 3.1004 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 | | 0.801336 | | 1 1 | 2 2 | 58 | | 0.414753 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.062691 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.078948 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.067663 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.078948 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.067663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9164 Printed all single excitations greater than 0.190344 Printed all double excitations greater than 0.061393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4943 % Double Excitation Contribution : 8.5057 % ||T1||/||T2|| : 3.2798 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 | | 0.531590 | | 2 2 | 2 1 | 114 | | -0.356274 | | 3 3 | 1 1 | 144 | | -0.531590 | | 3 3 | 2 1 | 145 | | 0.356274 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.063280 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.063280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9094 Printed all single excitations greater than 0.191305 Printed all double excitations greater than 0.058329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0090 % Double Excitation Contribution : 9.9910 % ||T1||/||T2|| : 3.0015 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 | | 0.573555 | | 2 2 | 2 1 | 114 | | -0.317388 | | 3 3 | 1 1 | 144 | | 0.573555 | | 3 3 | 2 1 | 145 | | -0.317388 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.066058 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.066058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9317 Printed all single excitations greater than 0.189746 Printed all double excitations greater than 0.063217 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= 0.313449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255801 6.960691 2 0.301751 8.211067 3 0.313469 8.529914 Converged root to diff. -0.000020 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.990095111344274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6001 % Double Excitation Contribution : 9.3999 % ||T1||/||T2|| : 3.1046 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 | | 0.801443 | | 1 1 | 2 2 | 58 | | 0.414790 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.062625 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.078790 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.067595 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.078790 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.067595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9164 Printed all single excitations greater than 0.190368 Printed all double excitations greater than 0.061319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5094 % Double Excitation Contribution : 8.4906 % ||T1||/||T2|| : 3.2829 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 | | 0.531679 | | 2 2 | 2 1 | 114 | | -0.356240 | | 3 3 | 1 1 | 144 | | -0.531679 | | 3 3 | 2 1 | 145 | | 0.356240 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.063204 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.063204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9095 Printed all single excitations greater than 0.191321 Printed all double excitations greater than 0.058277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0332 % Double Excitation Contribution : 9.9668 % ||T1||/||T2|| : 3.0055 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 | | 0.573646 | | 2 2 | 2 1 | 114 | | -0.317405 | | 3 3 | 1 1 | 144 | | 0.573646 | | 3 3 | 2 1 | 145 | | -0.317405 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.065961 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.065961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9318 Printed all single excitations greater than 0.189772 Printed all double excitations greater than 0.063140 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= 0.301751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255841 6.961778 2 0.301765 8.211449 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.001798503244842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6518 % Double Excitation Contribution : 9.3482 % ||T1||/||T2|| : 3.1140 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 | | 0.801683 | | 1 1 | 2 2 | 58 | | 0.414896 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.062480 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.078432 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.067439 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.078432 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.067439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9166 Printed all single excitations greater than 0.190422 Printed all double excitations greater than 0.061150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5427 % Double Excitation Contribution : 8.4573 % ||T1||/||T2|| : 3.2900 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 | | 0.531823 | | 2 2 | 2 1 | 114 | | -0.356254 | | 3 3 | 1 1 | 144 | | -0.531823 | | 3 3 | 2 1 | 145 | | 0.356254 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.063026 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.063026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9096 Printed all single excitations greater than 0.191356 Printed all double excitations greater than 0.058163 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256005 6.966251 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256005 6.966256 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 -107.047558500246780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8431 % Double Excitation Contribution : 9.1569 % ||T1||/||T2|| : 3.1497 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 | | 0.802415 | | 1 1 | 2 2 | 58 | | 0.415477 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.061949 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.077083 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.066836 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.077083 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.066836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9171 Printed all single excitations greater than 0.190623 Printed all double excitations greater than 0.060521 -------------------------- 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= 0.300360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2538751743 6.9082949100 2 0.2952156959 8.0332277257 3 0.2996190443 8.1530489318 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.049688531549663 @@ 1 2 -107.008348009985028 @@ 1 3 -107.003944661548161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3468 % Double Excitation Contribution (+/-): 1.3024 % / 2.3508 % ||T1||/||T2|| : 5.1355 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 | | 0.814622 | | 1 1 | 2 2 | 58 | | 0.431379 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.039802 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.039802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9235 Printed all single excitations greater than 0.196313 Printed all double excitations greater than 0.038227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2566 % Double Excitation Contribution (+/-): 1.1631 % / 1.5803 % ||T1||/||T2|| : 5.9541 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 | | 0.520969 | | 2 2 | 2 1 | 114 | | -0.373427 | | 2 2 | 3 1 | 115 | | 0.210761 | | 3 3 | 1 1 | 144 | | 0.520969 | | 3 3 | 2 1 | 145 | | -0.373427 | | 3 3 | 3 1 | 146 | | 0.210761 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.007285 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.007287 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.007943 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.008275 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.008124 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.008690 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.008076 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.008467 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.010165 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.010597 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.007506 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.007829 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.014883 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.016257 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.009908 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.010874 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.008073 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.008688 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.006719 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.007043 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.009818 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.011201 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007224 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.008110 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.011309 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.012932 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.008307 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.009343 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.007285 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.007287 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.007943 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.008275 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.008124 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.008690 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.008076 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.008467 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.010165 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.010597 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.007506 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.007829 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.014883 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.016257 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009908 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.010874 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.008073 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.008688 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | 0.006719 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | -0.007043 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.009818 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.011201 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007224 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008110 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.011309 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.012932 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.008307 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.009343 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008652 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.022570 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.012206 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.023392 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.015110 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.012200 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007867 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.012498 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.006810 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.015842 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.009675 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008655 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006736 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.023711 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.023405 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.007874 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.025896 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.020128 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.014862 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.010700 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.018805 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.019600 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.010431 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.012093 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.008459 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.009611 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.023405 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.007874 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021522 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.019586 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.011024 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.012844 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.013643 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.013193 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.007488 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.006822 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.025896 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.020128 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.019586 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.011024 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.014212 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.008286 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.007399 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.014862 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.010700 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.012844 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.008286 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.007151 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018805 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.019600 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.013643 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.013193 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.007399 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.010431 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.012093 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.007488 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.008459 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.009611 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.006822 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.008652 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.022570 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.012206 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.023392 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.015110 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.012200 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007867 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.012498 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.006810 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.015842 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.009675 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008655 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.197238 Printed all double excitations greater than 0.006625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0958 % Double Excitation Contribution (+/-): 0.7266 % / 2.1775 % ||T1||/||T2|| : 5.7822 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 | | -0.537907 | | 2 2 | 2 1 | 114 | | 0.369852 | | 3 3 | 1 1 | 144 | | 0.537907 | | 3 3 | 2 1 | 145 | | -0.369852 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007674 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.008069 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.008644 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.008383 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.008998 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.008201 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.009096 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.010247 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.011141 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.007141 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.008033 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.015180 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.017006 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.009560 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.011018 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.008154 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.009090 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.007167 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.010025 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.011676 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.007000 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.008178 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011530 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013466 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008033 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009401 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.007674 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.008069 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.008644 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.008383 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.008998 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.008201 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.009096 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.010247 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.011141 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.007141 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.008033 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.015180 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.017006 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009560 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011018 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.008154 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.009090 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | -0.007167 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.010025 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.011676 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007000 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008178 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.011530 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.013466 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.008033 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.009401 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.009331 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.023957 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.012899 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024489 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.015730 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.012705 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008174 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.012963 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.006984 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.016078 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.009704 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008707 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.025883 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.007996 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.025457 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.019845 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.028656 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.010410 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.016559 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018326 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021909 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.010783 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.012629 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.008506 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.010338 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.007996 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.025457 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.022927 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.010554 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.020967 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.013736 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.012034 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.015257 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.007488 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.007334 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.019845 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.028656 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.010554 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.020967 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.014521 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.008689 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.007702 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.010410 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.016559 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.013736 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.008689 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | 0.007432 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018326 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021909 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.012034 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.015257 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.007702 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.010783 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.012629 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.007488 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.008506 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.010338 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007334 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009331 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.023957 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.012899 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.024489 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.015730 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.012705 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008174 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.012963 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.006984 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.016078 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.009704 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.197074 Printed all double excitations greater than 0.006817 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= 0.299619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253866 6.908043 2 0.295211 8.033089 3 0.299612 8.152848 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.003952028495121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3468 % Double Excitation Contribution (+/-): 1.3024 % / 2.3507 % ||T1||/||T2|| : 5.1355 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 | | 0.814620 | | 1 1 | 2 2 | 58 | | 0.431381 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.039802 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.039802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9235 Printed all single excitations greater than 0.196313 Printed all double excitations greater than 0.038227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2573 % Double Excitation Contribution (+/-): 1.1626 % / 1.5801 % ||T1||/||T2|| : 5.9548 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 | | 0.520976 | | 2 2 | 2 1 | 114 | | -0.373423 | | 2 2 | 3 1 | 115 | | 0.210784 | | 3 3 | 1 1 | 144 | | 0.520976 | | 3 3 | 2 1 | 145 | | -0.373423 | | 3 3 | 3 1 | 146 | | 0.210784 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.007284 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.007286 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.007941 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.008272 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.008125 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.008690 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.008076 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.008466 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.010163 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.010594 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.007505 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.007827 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.014882 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.016254 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.009907 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.010872 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.008072 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.008686 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.006718 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.007041 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.009818 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.011201 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007222 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.008109 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.011309 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.012932 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.008307 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.009342 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.007284 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.007286 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.007941 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.008272 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.008125 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.008690 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.008076 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.008466 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.010163 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.010594 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.007505 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.007827 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.014882 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.016254 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009907 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.010872 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.008072 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.008686 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | 0.006718 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | -0.007041 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.009818 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.011201 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007222 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008109 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.011309 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.012932 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.008307 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.009342 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008648 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.022566 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.012206 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.023390 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.015109 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.012201 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007870 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.012493 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.006806 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.015841 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.009675 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008654 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006737 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.023707 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.023400 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.007874 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.025891 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.020124 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.014857 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.010699 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.018799 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.019599 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.010429 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.012092 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.008457 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.009612 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.023400 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.007874 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021515 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.019581 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.011021 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.012839 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.013638 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.013192 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.007488 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.006822 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.025891 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.020124 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.019581 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.011021 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.014210 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.008283 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.007397 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.014857 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.010699 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.012839 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.008283 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.007149 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018799 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.019599 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.013638 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.013192 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.007397 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.010429 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.012092 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.007488 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.008457 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.009612 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.006822 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.008648 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.022566 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.012206 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.023390 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.015109 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.012201 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007870 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.012493 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.006806 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.015841 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.009675 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008654 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.197238 Printed all double excitations greater than 0.006624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0958 % Double Excitation Contribution (+/-): 0.7266 % / 2.1775 % ||T1||/||T2|| : 5.7822 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 | | -0.537907 | | 2 2 | 2 1 | 114 | | 0.369852 | | 3 3 | 1 1 | 144 | | 0.537907 | | 3 3 | 2 1 | 145 | | -0.369852 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007674 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.008069 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.008644 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.008383 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.008998 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.008201 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.009096 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.010247 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.011141 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.007141 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.008033 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.015180 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.017006 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.009560 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.011018 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.008154 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.009090 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.007167 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.010025 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.011676 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.007000 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.008178 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011530 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013466 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008033 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009401 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.007674 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.008069 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.008644 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.008383 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.008998 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.008201 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.009096 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.010247 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.011141 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.007141 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.008033 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.015180 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.017006 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009560 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011018 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.008154 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.009090 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | -0.007167 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.010025 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.011676 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007000 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008178 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.011530 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.013466 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.008033 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.009401 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.009331 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.023957 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.012899 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024489 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.015730 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.012705 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008174 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.012963 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.006984 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.016078 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.009704 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008707 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.025883 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.007996 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.025457 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.019845 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.028656 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.010410 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.016559 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018326 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021909 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.010783 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.012629 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.008506 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.010338 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.007996 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.025457 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.022927 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.010554 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.020967 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.013736 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.012034 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.015257 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.007488 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.007334 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.019845 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.028656 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.010554 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.020967 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.014521 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.008689 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.007702 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.010410 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.016559 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.013736 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.008689 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | 0.007432 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018326 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021909 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.012034 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.015257 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.007702 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.010783 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.012629 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.007488 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.008506 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.010338 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.007334 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009331 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.023957 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.012899 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.024489 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.015730 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.012705 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008174 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.012963 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.006984 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.016078 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.009704 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.197074 Printed all double excitations greater than 0.006817 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= 0.295211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253900 6.908968 2 0.295217 8.033269 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.008346484052652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3569 % Double Excitation Contribution (+/-): 1.2983 % / 2.3448 % ||T1||/||T2|| : 5.1429 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 | | 0.814676 | | 1 1 | 2 2 | 58 | | 0.431375 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.039725 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.039725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9235 Printed all single excitations greater than 0.196323 Printed all double excitations greater than 0.038174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2620 % Double Excitation Contribution (+/-): 1.1601 % / 1.5779 % ||T1||/||T2|| : 5.9601 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 | | 0.521008 | | 2 2 | 2 1 | 114 | | -0.373413 | | 2 2 | 3 1 | 115 | | 0.210786 | | 3 3 | 1 1 | 144 | | 0.521008 | | 3 3 | 2 1 | 145 | | -0.373413 | | 3 3 | 3 1 | 146 | | 0.210786 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.007282 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.007272 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.007927 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.008259 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.008111 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.008677 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.008064 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.008454 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.010151 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.010581 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.007497 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.007819 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.014867 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.016239 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.009898 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.010864 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.008066 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.008680 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.006714 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.007037 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.009812 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.011194 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007219 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.008105 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.011304 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.012928 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.008304 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.009339 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.007282 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.007272 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | -0.007927 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | 0.008259 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.008111 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.008677 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.008064 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.008454 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.010151 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.010581 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.007497 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.007819 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.014867 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.016239 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009898 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.010864 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.008066 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.008680 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | 0.006714 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | -0.007037 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.009812 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.011194 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007219 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008105 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.011304 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.012928 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.008304 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.009339 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008637 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.022536 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.012192 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.023376 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.015104 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.012197 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007869 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.012479 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.006801 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.015831 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.009672 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008651 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006735 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.023658 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.023358 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.007860 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.025853 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.020094 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.014837 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.010685 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.018784 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.019584 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.010425 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.012087 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.008453 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.009608 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.023358 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.007860 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021482 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.019557 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.011006 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.012824 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.013628 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.013182 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.007485 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.006819 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.025853 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.020094 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.019557 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.011006 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.014200 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.008276 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.007394 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.014837 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.010685 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.012824 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.008276 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.007142 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018784 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.019584 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.013628 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.013182 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.007394 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.010425 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.012087 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.007485 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.008453 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.009608 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.006819 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.008637 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.022536 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.012192 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.023376 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.015104 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.012197 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007869 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.012479 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.006801 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.015831 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.009672 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008651 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.197243 Printed all double excitations greater than 0.006619 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254010 6.911951 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254011 6.911988 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.049552824417930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4376 % Double Excitation Contribution (+/-): 1.2614 % / 2.3011 % ||T1||/||T2|| : 5.2030 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 | | 0.814894 | | 1 1 | 2 2 | 58 | | 0.431604 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.039103 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.039103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9238 Printed all single excitations greater than 0.196405 Printed all double excitations greater than 0.037749 ******************************************************************************* -------------------------- 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= 0.323031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2405794284 6.5464992604 2 0.3181349805 8.6568931852 3 0.3211597517 8.7392013974 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.062984277431610 @@ 2 2 -106.985428725371037 @@ 2 3 -106.982403954135677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6260 % Double Excitation Contribution : 9.3740 % ||T1||/||T2|| : 3.1093 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 | | 0.801742 | | 1 2 | 2 1 | 64 | | 0.414550 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.086878 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.077688 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.077687 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.065798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9157 Printed all single excitations greater than 0.190395 Printed all double excitations greater than 0.061234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2106 % Double Excitation Contribution : 8.7894 % ||T1||/||T2|| : 3.2214 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 | | -0.742274 | | 2 1 | 2 2 | 33 | | 0.508936 | | 2 1 | 3 2 | 34 | | -0.236199 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.072111 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.061573 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.071071 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.060664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.191008 Printed all double excitations greater than 0.059294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2289 % Double Excitation Contribution : 8.7711 % ||T1||/||T2|| : 3.2251 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 | | -0.218463 | | 1 2 | 2 1 | 64 | | 0.488918 | | 1 2 | 3 1 | 65 | | 0.643273 | | 1 2 | 4 1 | 66 | | -0.321618 | | 1 2 | 7 1 | 69 | | 0.286502 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | -0.060946 | | 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | -0.068277 | | 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | -0.060151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.191028 Printed all double excitations greater than 0.059232 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= 0.321160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240586 6.546681 2 0.318139 8.657011 3 0.321162 8.739261 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.982401761150541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6334 % Double Excitation Contribution : 9.3666 % ||T1||/||T2|| : 3.1107 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 | | 0.801774 | | 1 2 | 2 1 | 64 | | 0.414578 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.086833 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.077665 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.077640 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.065777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9158 Printed all single excitations greater than 0.190403 Printed all double excitations greater than 0.061210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2172 % Double Excitation Contribution : 8.7828 % ||T1||/||T2|| : 3.2227 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 | | -0.742318 | | 2 1 | 2 2 | 33 | | 0.508921 | | 2 1 | 3 2 | 34 | | -0.236206 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.072070 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.061552 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.071030 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.060643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.191015 Printed all double excitations greater than 0.059271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2353 % Double Excitation Contribution : 8.7647 % ||T1||/||T2|| : 3.2264 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 | | -0.218493 | | 1 2 | 2 1 | 64 | | 0.488925 | | 1 2 | 3 1 | 65 | | 0.643280 | | 1 2 | 4 1 | 66 | | -0.321623 | | 1 2 | 7 1 | 69 | | 0.286519 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | -0.060909 | | 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | -0.068240 | | 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | -0.060131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.191034 Printed all double excitations greater than 0.059210 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= 0.318139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240594 6.546903 2 0.318147 8.657209 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.985417129226505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6458 % Double Excitation Contribution : 9.3542 % ||T1||/||T2|| : 3.1129 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 | | 0.801835 | | 1 2 | 2 1 | 64 | | 0.414602 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.086753 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.077629 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.077555 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.065739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9158 Printed all single excitations greater than 0.190416 Printed all double excitations greater than 0.061169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2281 % Double Excitation Contribution : 8.7719 % ||T1||/||T2|| : 3.2249 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 | | -0.742384 | | 2 1 | 2 2 | 33 | | 0.508925 | | 2 1 | 3 2 | 34 | | -0.236224 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.071997 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.061520 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.070956 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.060611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.191027 Printed all double excitations greater than 0.059235 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240770 6.551690 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240770 6.551692 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.062793438485031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9314 % Double Excitation Contribution : 9.0686 % ||T1||/||T2|| : 3.1666 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 | | 0.803084 | | 1 2 | 2 1 | 64 | | 0.415290 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.084927 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.076803 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.075438 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.064798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9167 Printed all single excitations greater than 0.190716 Printed all double excitations greater than 0.060228 ******************************************************************************* -------------------------- 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= 0.319365 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2390471443 6.5048036879 2 0.3165007155 8.6124225710 3 0.3181349175 8.6568914716 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.064516561576269 @@ 2 2 -106.987062990420952 @@ 2 3 -106.985428788344024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6170 % Double Excitation Contribution (+/-): 0.9886 % / 2.3943 % ||T1||/||T2|| : 5.3441 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 | | 0.816996 | | 1 2 | 2 1 | 64 | | 0.436193 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.043393 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.039131 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.039524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.196588 Printed all double excitations greater than 0.036786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7654 % Double Excitation Contribution (+/-): 1.0124 % / 2.2222 % ||T1||/||T2|| : 5.4695 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 | | -0.750968 | | 2 1 | 2 2 | 33 | | 0.529048 | | 2 1 | 3 2 | 34 | | -0.252454 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.009291 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007682 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.011696 | | 2 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | 0.009208 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.017887 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.011274 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.023775 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.028925 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.035636 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.014733 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.019478 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.026459 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.030782 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.015221 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.017471 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.012197 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.013964 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.007827 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.009809 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | 0.017801 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.018656 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023056 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024289 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.033178 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.035849 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.018350 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.019608 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.026797 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.030649 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.014998 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.017446 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012203 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.013909 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007628 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.009708 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.009682 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.009544 | | 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.012714 | | 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.019083 | | 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | 0.011815 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.014045 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.017436 | | 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | -0.007650 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.011355 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.016078 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.016216 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.023332 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.008203 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.014209 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.017996 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021290 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | 0.009057 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.010578 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.008764 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.010030 | | 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.008285 | | 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007461 | | 2 1 1 1 | 1 46 2 1 | 32 46 | (-) 6062 | 0.007342 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.008654 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.007759 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.013276 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.014583 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.015269 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.017847 | | 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.009335 | | 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | -0.028550 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.009018 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | -0.015309 | | 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.009542 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.019803 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.024565 | | 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | 0.010369 | | 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | -0.007959 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007385 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.011798 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.012492 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.015800 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.016740 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.021758 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.023772 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.013396 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.014264 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.018467 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.021177 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | 0.008882 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.010689 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.008761 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.009938 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.007239 | | 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | -0.008848 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.008691 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | 0.009031 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | 0.008521 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | -0.009689 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.007376 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.008734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.196739 Printed all double excitations greater than 0.007194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8567 % Double Excitation Contribution (+/-): 0.9171 % / 2.2263 % ||T1||/||T2|| : 5.5510 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 | | -0.253769 | | 1 2 | 2 1 | 64 | | 0.485341 | | 1 2 | 3 1 | 65 | | 0.639801 | | 1 2 | 4 1 | 66 | | -0.343146 | | 1 2 | 7 1 | 69 | | 0.319001 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 26 1 2 | 1 82 | (-) 10855 | -0.008427 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | -0.007491 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | 0.009774 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.014776 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.008398 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.012757 | | 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | 0.007335 | | 2 1 1 1 | 3 27 2 2 | 34 83 | (-) 11022 | 0.007138 | | 2 1 1 1 | 5 27 2 2 | 36 83 | (-) 11024 | -0.008052 | | 2 1 1 1 | 6 27 2 2 | 37 83 | (-) 11025 | 0.009409 | | 2 1 1 1 | 7 27 2 2 | 38 83 | (-) 11026 | 0.008870 | | 2 1 1 1 | 10 27 2 2 | 41 83 | (-) 11029 | 0.015699 | | 2 1 1 1 | 14 27 2 2 | 45 83 | (-) 11033 | 0.007274 | | 2 1 1 1 | 15 27 2 2 | 46 83 | (-) 11034 | -0.010010 | | 2 1 1 1 | 17 27 2 2 | 48 83 | (-) 11036 | -0.011716 | | 2 1 1 1 | 21 28 1 2 | 21 84 | (-) 11143 | -0.007640 | | 2 1 1 1 | 27 28 1 2 | 27 84 | (-) 11149 | -0.009215 | | 2 1 1 1 | 6 28 2 2 | 37 84 | (-) 11159 | -0.007868 | | 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | -0.019687 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.015139 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | -0.007602 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | -0.009219 | | 2 1 1 1 | 9 29 1 2 | 9 85 | (-) 11265 | 0.008345 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | -0.014648 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | 0.015527 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | 0.018786 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.020001 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.027739 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.030274 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.014554 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.015960 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.022071 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.025116 | | 2 1 1 1 | 1 29 2 2 | 32 85 | (+) 11288 | 0.013924 | | 2 1 1 1 | 1 29 2 2 | 32 85 | (-) 11288 | -0.016205 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.010014 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.011964 | | 2 1 1 1 | 7 29 2 2 | 38 85 | (-) 11294 | -0.007092 | | 2 1 1 1 | 2 30 2 2 | 33 86 | (-) 11423 | -0.008024 | | 2 1 1 1 | 3 30 2 2 | 34 86 | (-) 11424 | 0.011363 | | 2 1 1 1 | 4 30 2 2 | 35 86 | (-) 11425 | -0.015999 | | 2 1 1 1 | 5 30 2 2 | 36 86 | (-) 11426 | 0.010023 | | 2 1 1 1 | 8 30 2 2 | 39 86 | (-) 11429 | -0.015395 | | 2 1 1 1 | 10 30 2 2 | 41 86 | (-) 11431 | 0.009297 | | 2 1 1 1 | 11 30 2 2 | 42 86 | (-) 11432 | -0.008085 | | 2 1 1 1 | 27 32 2 2 | 58 88 | (+) 11716 | -0.007690 | | 2 1 1 1 | 28 32 2 2 | 59 88 | (+) 11717 | -0.009457 | | 2 1 1 1 | 20 34 1 2 | 20 90 | (-) 11946 | -0.008849 | | 2 1 1 1 | 21 34 1 2 | 21 90 | (-) 11947 | 0.012903 | | 2 1 1 1 | 22 34 1 2 | 22 90 | (-) 11948 | -0.007316 | | 2 1 1 1 | 25 34 1 2 | 25 90 | (-) 11951 | 0.012386 | | 2 1 1 1 | 27 34 1 2 | 27 90 | (-) 11953 | -0.009881 | | 2 1 1 1 | 20 34 2 2 | 51 90 | (-) 11977 | -0.007712 | | 2 1 1 1 | 21 34 2 2 | 52 90 | (+) 11978 | -0.009143 | | 2 1 1 1 | 21 34 2 2 | 52 90 | (-) 11978 | 0.013085 | | 2 1 1 1 | 25 34 2 2 | 56 90 | (+) 11982 | -0.008172 | | 2 1 1 1 | 25 34 2 2 | 56 90 | (-) 11982 | 0.010822 | | 2 1 1 1 | 27 34 2 2 | 58 90 | (+) 11984 | 0.007116 | | 2 1 1 1 | 27 34 2 2 | 58 90 | (-) 11984 | -0.008799 | | 2 1 1 1 | 4 35 1 2 | 4 91 | (+) 12064 | 0.007449 | | 2 1 1 1 | 5 35 1 2 | 5 91 | (+) 12065 | 0.012504 | | 2 1 1 1 | 15 41 1 2 | 15 97 | (+) 12879 | -0.007349 | | 2 1 1 1 | 17 44 1 2 | 17 100 | (+) 13283 | 0.007279 | | 2 1 1 1 | 25 45 2 2 | 56 101 | (+) 13456 | -0.008461 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.011820 | | 2 1 1 1 | 2 48 1 2 | 2 104 | (+) 13804 | -0.009882 | | 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | -0.013634 | | 2 1 1 1 | 4 48 1 2 | 4 104 | (+) 13806 | 0.007211 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | 0.007190 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | -0.009059 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | 0.009265 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.013083 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.012762 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.007404 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.007796 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | 0.009972 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | -0.010607 | | 1 1 2 1 | 25 27 1 2 | 87 83 | (-) 11075 | 0.011769 | | 1 1 2 1 | 26 27 1 2 | 88 83 | (-) 11076 | -0.015832 | | 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | 0.024117 | | 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.013101 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.021804 | | 1 1 2 1 | 33 27 1 2 | 95 83 | (-) 11083 | -0.015209 | | 1 1 2 1 | 34 27 1 2 | 96 83 | (-) 11084 | 0.011136 | | 1 1 2 1 | 56 27 1 2 | 118 83 | (+) 11106 | -0.010084 | | 1 1 2 1 | 56 27 1 2 | 118 83 | (-) 11106 | 0.011368 | | 1 1 2 1 | 12 28 1 2 | 74 84 | (-) 11196 | 0.010172 | | 1 1 2 1 | 14 28 1 2 | 76 84 | (-) 11198 | -0.010673 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.011828 | | 1 1 2 1 | 16 28 1 2 | 78 84 | (-) 11200 | 0.012868 | | 1 1 2 1 | 19 28 1 2 | 81 84 | (-) 11203 | 0.020782 | | 1 1 2 1 | 22 28 1 2 | 84 84 | (-) 11206 | 0.009978 | | 1 1 2 1 | 23 28 1 2 | 85 84 | (-) 11207 | 0.008656 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.013879 | | 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.015947 | | 1 1 2 1 | 49 29 1 2 | 111 85 | (+) 11367 | -0.008054 | | 1 1 2 1 | 51 29 1 2 | 113 85 | (+) 11369 | 0.012082 | | 1 1 2 1 | 2 30 1 2 | 64 86 | (-) 11454 | -0.007930 | | 1 1 2 1 | 3 30 1 2 | 65 86 | (+) 11455 | -0.009666 | | 1 1 2 1 | 3 30 1 2 | 65 86 | (-) 11455 | 0.010453 | | 1 1 2 1 | 4 30 1 2 | 66 86 | (+) 11456 | 0.012293 | | 1 1 2 1 | 4 30 1 2 | 66 86 | (-) 11456 | -0.015432 | | 1 1 2 1 | 5 30 1 2 | 67 86 | (+) 11457 | -0.008146 | | 1 1 2 1 | 5 30 1 2 | 67 86 | (-) 11457 | 0.008837 | | 1 1 2 1 | 8 30 1 2 | 70 86 | (+) 11460 | 0.011150 | | 1 1 2 1 | 8 30 1 2 | 70 86 | (-) 11460 | -0.013548 | | 1 1 2 1 | 10 30 1 2 | 72 86 | (-) 11462 | 0.007541 | | 1 1 2 1 | 36 33 1 2 | 98 89 | (+) 11890 | 0.009135 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.008270 | | 1 1 2 1 | 38 33 1 2 | 100 89 | (+) 11892 | -0.007608 | | 1 1 2 1 | 45 33 1 2 | 107 89 | (-) 11899 | 0.009536 | | 1 1 2 1 | 49 42 1 2 | 111 98 | (+) 13109 | 0.008941 | | 4 1 3 1 | 1 27 1 2 | 119 83 | (+) 11107 | 0.013223 | | 4 1 3 1 | 1 27 1 2 | 119 83 | (-) 11107 | -0.014357 | | 4 1 3 1 | 2 27 1 2 | 120 83 | (+) 11108 | -0.019284 | | 4 1 3 1 | 2 27 1 2 | 120 83 | (-) 11108 | 0.022625 | | 4 1 3 1 | 3 27 1 2 | 121 83 | (+) 11109 | 0.009960 | | 4 1 3 1 | 3 27 1 2 | 121 83 | (-) 11109 | -0.011152 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (+) 11112 | -0.015757 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | 0.018705 | | 4 1 3 1 | 8 27 1 2 | 126 83 | (+) 11114 | 0.010894 | | 4 1 3 1 | 8 27 1 2 | 126 83 | (-) 11114 | -0.012765 | | 4 1 3 1 | 9 27 1 2 | 127 83 | (+) 11115 | -0.007161 | | 4 1 3 1 | 9 27 1 2 | 127 83 | (-) 11115 | 0.008842 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | 0.016459 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.021813 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.033457 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.018268 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.029754 | | 4 1 3 1 | 3 29 1 2 | 121 85 | (-) 11377 | -0.010281 | | 4 1 3 1 | 8 29 1 2 | 126 85 | (-) 11382 | 0.007317 | | 4 1 3 1 | 10 29 1 2 | 128 85 | (-) 11384 | 0.008522 | | 4 1 3 1 | 5 38 1 2 | 123 94 | (+) 12585 | -0.007746 | | 4 1 3 1 | 6 38 1 2 | 124 94 | (+) 12586 | 0.013723 | | 4 1 3 1 | 7 38 1 2 | 125 94 | (+) 12587 | 0.018520 | | 4 1 3 1 | 8 38 1 2 | 126 94 | (+) 12588 | -0.008796 | | 4 1 3 1 | 11 38 1 2 | 129 94 | (+) 12591 | 0.007356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196832 Printed all double excitations greater than 0.007092 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= 0.318135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239033 6.504410 2 0.316487 8.612050 3 0.318121 8.656526 Converged root to diff. 0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.985442225603109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6170 % Double Excitation Contribution (+/-): 0.9886 % / 2.3943 % ||T1||/||T2|| : 5.3441 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 | | 0.816998 | | 1 2 | 2 1 | 64 | | 0.436189 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.043393 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.039131 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.039524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.196588 Printed all double excitations greater than 0.036786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7654 % Double Excitation Contribution (+/-): 1.0124 % / 2.2222 % ||T1||/||T2|| : 5.4695 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 | | -0.750969 | | 2 1 | 2 2 | 33 | | 0.529049 | | 2 1 | 3 2 | 34 | | -0.252454 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.009291 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007682 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.011696 | | 2 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | 0.009208 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.017887 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.011274 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.023775 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.028925 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.035636 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.014733 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.019478 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.026459 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.030782 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.015221 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.017471 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.012197 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.013964 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.007827 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.009809 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | 0.017801 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.018656 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023056 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024289 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.033178 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.035849 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.018350 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.019608 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.026797 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.030650 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.014998 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.017446 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012203 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.013909 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007628 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.009708 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.009682 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.009544 | | 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.012714 | | 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.019083 | | 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | 0.011815 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.014045 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.017436 | | 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | -0.007650 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.011355 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.016079 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.016216 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.023332 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.008203 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.014209 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.017996 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021290 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | 0.009057 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.010578 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.008764 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.010030 | | 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.008285 | | 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007461 | | 2 1 1 1 | 1 46 2 1 | 32 46 | (-) 6062 | 0.007342 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.008654 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.007759 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.013276 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.014583 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.015269 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.017847 | | 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.009335 | | 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | -0.028550 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.009018 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | -0.015309 | | 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.009542 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.019803 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.024565 | | 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | 0.010369 | | 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | -0.007959 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007385 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.011798 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.012492 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.015800 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.016740 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.021758 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.023772 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.013396 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.014264 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.018468 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.021177 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | 0.008882 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.010689 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.008761 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.009938 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.007239 | | 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | -0.008848 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.008691 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | 0.009031 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | 0.008521 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | -0.009689 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.007376 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.008734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.196739 Printed all double excitations greater than 0.007194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8567 % Double Excitation Contribution (+/-): 0.9171 % / 2.2263 % ||T1||/||T2|| : 5.5510 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 | | -0.253762 | | 1 2 | 2 1 | 64 | | 0.485347 | | 1 2 | 3 1 | 65 | | 0.639801 | | 1 2 | 4 1 | 66 | | -0.343149 | | 1 2 | 7 1 | 69 | | 0.319003 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 26 1 2 | 1 82 | (-) 10855 | -0.008427 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | -0.007491 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | 0.009774 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.014775 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.008398 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.012757 | | 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | 0.007335 | | 2 1 1 1 | 3 27 2 2 | 34 83 | (-) 11022 | 0.007138 | | 2 1 1 1 | 5 27 2 2 | 36 83 | (-) 11024 | -0.008052 | | 2 1 1 1 | 6 27 2 2 | 37 83 | (-) 11025 | 0.009409 | | 2 1 1 1 | 7 27 2 2 | 38 83 | (-) 11026 | 0.008870 | | 2 1 1 1 | 10 27 2 2 | 41 83 | (-) 11029 | 0.015700 | | 2 1 1 1 | 14 27 2 2 | 45 83 | (-) 11033 | 0.007274 | | 2 1 1 1 | 15 27 2 2 | 46 83 | (-) 11034 | -0.010010 | | 2 1 1 1 | 17 27 2 2 | 48 83 | (-) 11036 | -0.011716 | | 2 1 1 1 | 21 28 1 2 | 21 84 | (-) 11143 | -0.007640 | | 2 1 1 1 | 27 28 1 2 | 27 84 | (-) 11149 | -0.009215 | | 2 1 1 1 | 6 28 2 2 | 37 84 | (-) 11159 | -0.007868 | | 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | -0.019687 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | 0.015139 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | -0.007602 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | -0.009219 | | 2 1 1 1 | 9 29 1 2 | 9 85 | (-) 11265 | 0.008345 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | -0.014648 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | 0.015527 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | 0.018786 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | -0.020001 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | -0.027739 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | 0.030274 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.014554 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.015960 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | -0.022071 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | 0.025116 | | 2 1 1 1 | 1 29 2 2 | 32 85 | (+) 11288 | 0.013924 | | 2 1 1 1 | 1 29 2 2 | 32 85 | (-) 11288 | -0.016205 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | -0.010014 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | 0.011964 | | 2 1 1 1 | 7 29 2 2 | 38 85 | (-) 11294 | -0.007092 | | 2 1 1 1 | 2 30 2 2 | 33 86 | (-) 11423 | -0.008024 | | 2 1 1 1 | 3 30 2 2 | 34 86 | (-) 11424 | 0.011364 | | 2 1 1 1 | 4 30 2 2 | 35 86 | (-) 11425 | -0.015999 | | 2 1 1 1 | 5 30 2 2 | 36 86 | (-) 11426 | 0.010023 | | 2 1 1 1 | 8 30 2 2 | 39 86 | (-) 11429 | -0.015395 | | 2 1 1 1 | 10 30 2 2 | 41 86 | (-) 11431 | 0.009297 | | 2 1 1 1 | 11 30 2 2 | 42 86 | (-) 11432 | -0.008085 | | 2 1 1 1 | 27 32 2 2 | 58 88 | (+) 11716 | -0.007690 | | 2 1 1 1 | 28 32 2 2 | 59 88 | (+) 11717 | -0.009457 | | 2 1 1 1 | 20 34 1 2 | 20 90 | (-) 11946 | -0.008849 | | 2 1 1 1 | 21 34 1 2 | 21 90 | (-) 11947 | 0.012903 | | 2 1 1 1 | 22 34 1 2 | 22 90 | (-) 11948 | -0.007316 | | 2 1 1 1 | 25 34 1 2 | 25 90 | (-) 11951 | 0.012386 | | 2 1 1 1 | 27 34 1 2 | 27 90 | (-) 11953 | -0.009881 | | 2 1 1 1 | 20 34 2 2 | 51 90 | (-) 11977 | -0.007712 | | 2 1 1 1 | 21 34 2 2 | 52 90 | (+) 11978 | -0.009143 | | 2 1 1 1 | 21 34 2 2 | 52 90 | (-) 11978 | 0.013085 | | 2 1 1 1 | 25 34 2 2 | 56 90 | (+) 11982 | -0.008172 | | 2 1 1 1 | 25 34 2 2 | 56 90 | (-) 11982 | 0.010823 | | 2 1 1 1 | 27 34 2 2 | 58 90 | (+) 11984 | 0.007116 | | 2 1 1 1 | 27 34 2 2 | 58 90 | (-) 11984 | -0.008799 | | 2 1 1 1 | 4 35 1 2 | 4 91 | (+) 12064 | 0.007449 | | 2 1 1 1 | 5 35 1 2 | 5 91 | (+) 12065 | 0.012504 | | 2 1 1 1 | 15 41 1 2 | 15 97 | (+) 12879 | -0.007349 | | 2 1 1 1 | 17 44 1 2 | 17 100 | (+) 13283 | 0.007279 | | 2 1 1 1 | 25 45 2 2 | 56 101 | (+) 13456 | -0.008461 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | -0.011820 | | 2 1 1 1 | 2 48 1 2 | 2 104 | (+) 13804 | -0.009883 | | 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | -0.013634 | | 2 1 1 1 | 4 48 1 2 | 4 104 | (+) 13806 | 0.007211 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | 0.007190 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | -0.009058 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | 0.009265 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.013083 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.012761 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.007403 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.007796 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | 0.009972 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | -0.010606 | | 1 1 2 1 | 25 27 1 2 | 87 83 | (-) 11075 | 0.011769 | | 1 1 2 1 | 26 27 1 2 | 88 83 | (-) 11076 | -0.015832 | | 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | 0.024117 | | 1 1 2 1 | 28 27 1 2 | 90 83 | (-) 11078 | -0.013101 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.021805 | | 1 1 2 1 | 33 27 1 2 | 95 83 | (-) 11083 | -0.015210 | | 1 1 2 1 | 34 27 1 2 | 96 83 | (-) 11084 | 0.011137 | | 1 1 2 1 | 56 27 1 2 | 118 83 | (+) 11106 | -0.010084 | | 1 1 2 1 | 56 27 1 2 | 118 83 | (-) 11106 | 0.011369 | | 1 1 2 1 | 12 28 1 2 | 74 84 | (-) 11196 | 0.010172 | | 1 1 2 1 | 14 28 1 2 | 76 84 | (-) 11198 | -0.010673 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | 0.011828 | | 1 1 2 1 | 16 28 1 2 | 78 84 | (-) 11200 | 0.012868 | | 1 1 2 1 | 19 28 1 2 | 81 84 | (-) 11203 | 0.020782 | | 1 1 2 1 | 22 28 1 2 | 84 84 | (-) 11206 | 0.009978 | | 1 1 2 1 | 23 28 1 2 | 85 84 | (-) 11207 | 0.008657 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | -0.013879 | | 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.015947 | | 1 1 2 1 | 49 29 1 2 | 111 85 | (+) 11367 | -0.008054 | | 1 1 2 1 | 51 29 1 2 | 113 85 | (+) 11369 | 0.012082 | | 1 1 2 1 | 2 30 1 2 | 64 86 | (-) 11454 | -0.007930 | | 1 1 2 1 | 3 30 1 2 | 65 86 | (+) 11455 | -0.009666 | | 1 1 2 1 | 3 30 1 2 | 65 86 | (-) 11455 | 0.010453 | | 1 1 2 1 | 4 30 1 2 | 66 86 | (+) 11456 | 0.012293 | | 1 1 2 1 | 4 30 1 2 | 66 86 | (-) 11456 | -0.015432 | | 1 1 2 1 | 5 30 1 2 | 67 86 | (+) 11457 | -0.008146 | | 1 1 2 1 | 5 30 1 2 | 67 86 | (-) 11457 | 0.008837 | | 1 1 2 1 | 8 30 1 2 | 70 86 | (+) 11460 | 0.011150 | | 1 1 2 1 | 8 30 1 2 | 70 86 | (-) 11460 | -0.013548 | | 1 1 2 1 | 10 30 1 2 | 72 86 | (-) 11462 | 0.007541 | | 1 1 2 1 | 36 33 1 2 | 98 89 | (+) 11890 | 0.009135 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | 0.008270 | | 1 1 2 1 | 38 33 1 2 | 100 89 | (+) 11892 | -0.007608 | | 1 1 2 1 | 45 33 1 2 | 107 89 | (-) 11899 | 0.009536 | | 1 1 2 1 | 49 42 1 2 | 111 98 | (+) 13109 | 0.008941 | | 4 1 3 1 | 1 27 1 2 | 119 83 | (+) 11107 | 0.013223 | | 4 1 3 1 | 1 27 1 2 | 119 83 | (-) 11107 | -0.014357 | | 4 1 3 1 | 2 27 1 2 | 120 83 | (+) 11108 | -0.019285 | | 4 1 3 1 | 2 27 1 2 | 120 83 | (-) 11108 | 0.022626 | | 4 1 3 1 | 3 27 1 2 | 121 83 | (+) 11109 | 0.009960 | | 4 1 3 1 | 3 27 1 2 | 121 83 | (-) 11109 | -0.011152 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (+) 11112 | -0.015757 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | 0.018705 | | 4 1 3 1 | 8 27 1 2 | 126 83 | (+) 11114 | 0.010894 | | 4 1 3 1 | 8 27 1 2 | 126 83 | (-) 11114 | -0.012765 | | 4 1 3 1 | 9 27 1 2 | 127 83 | (+) 11115 | -0.007161 | | 4 1 3 1 | 9 27 1 2 | 127 83 | (-) 11115 | 0.008842 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | 0.016459 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | -0.021813 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | 0.033457 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.018268 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | 0.029754 | | 4 1 3 1 | 3 29 1 2 | 121 85 | (-) 11377 | -0.010281 | | 4 1 3 1 | 8 29 1 2 | 126 85 | (-) 11382 | 0.007317 | | 4 1 3 1 | 10 29 1 2 | 128 85 | (-) 11384 | 0.008522 | | 4 1 3 1 | 5 38 1 2 | 123 94 | (+) 12585 | -0.007746 | | 4 1 3 1 | 6 38 1 2 | 124 94 | (+) 12586 | 0.013723 | | 4 1 3 1 | 7 38 1 2 | 125 94 | (+) 12587 | 0.018520 | | 4 1 3 1 | 8 38 1 2 | 126 94 | (+) 12588 | -0.008796 | | 4 1 3 1 | 11 38 1 2 | 129 94 | (+) 12591 | 0.007356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196832 Printed all double excitations greater than 0.007092 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= 0.316487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239059 6.505126 2 0.316512 8.612722 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.987052003504971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6217 % Double Excitation Contribution (+/-): 0.9871 % / 2.3912 % ||T1||/||T2|| : 5.3480 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 | | 0.817024 | | 1 2 | 2 1 | 64 | | 0.436203 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.043355 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.039112 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.039484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.196593 Printed all double excitations greater than 0.036760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7697 % Double Excitation Contribution (+/-): 1.0109 % / 2.2195 % ||T1||/||T2|| : 5.4732 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 | | -0.751002 | | 2 1 | 2 2 | 33 | | 0.529055 | | 2 1 | 3 2 | 34 | | -0.252446 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.009286 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007680 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.011692 | | 2 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | 0.009208 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.017861 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.011259 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.023746 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.028890 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.035599 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.014720 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.019461 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.026443 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.030765 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.015216 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.017465 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | 0.012195 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.013961 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | -0.007827 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.009808 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | 0.017775 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.018630 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023027 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024260 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.033139 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.035812 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.018334 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.019591 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.026781 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.030634 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.014992 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.017441 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012201 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.013906 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007628 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.009708 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.009674 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.009537 | | 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.012708 | | 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.019074 | | 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | 0.011810 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.014042 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.017434 | | 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | -0.007650 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.011341 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.016062 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.016200 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.023311 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.008197 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.014197 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.017987 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021280 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | 0.009056 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.010575 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.008762 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.010028 | | 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.008283 | | 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007462 | | 2 1 1 1 | 1 46 2 1 | 32 46 | (-) 6062 | 0.007338 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.008644 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.007749 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.013264 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.014566 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.015254 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.017833 | | 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.009329 | | 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | -0.028533 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.009013 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | -0.015303 | | 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.009539 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.019796 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.024559 | | 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | 0.010368 | | 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | -0.007957 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007384 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.011784 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.012478 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.015783 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.016724 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.021737 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.023752 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.013384 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.014253 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.018457 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.021168 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | 0.008879 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.010687 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.008759 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.009936 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.007240 | | 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | -0.008845 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.008688 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | 0.009022 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | 0.008516 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | -0.009685 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.007373 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.008732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.196743 Printed all double excitations greater than 0.007189 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239184 6.508522 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239185 6.508559 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.064378539745050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7428 % Double Excitation Contribution (+/-): 0.9445 % / 2.3126 % ||T1||/||T2|| : 5.4499 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 | | 0.817350 | | 1 2 | 2 1 | 64 | | 0.436651 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.042374 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.038647 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.038386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.196716 Printed all double excitations greater than 0.036095 ******************************************************************************* -------------------------- 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= 0.323031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2405794284 6.5464992604 2 0.3181349805 8.6568931852 3 0.3211597517 8.7392013974 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.062984277431610 @@ 3 2 -106.985428725371037 @@ 3 3 -106.982403954135691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6260 % Double Excitation Contribution : 9.3740 % ||T1||/||T2|| : 3.1093 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 | | 0.801742 | | 1 3 | 2 1 | 80 | | 0.414550 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.077687 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.065798 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.086878 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.077688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9157 Printed all single excitations greater than 0.190395 Printed all double excitations greater than 0.061234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2106 % Double Excitation Contribution : 8.7894 % ||T1||/||T2|| : 3.2214 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 | | -0.742274 | | 3 1 | 2 2 | 33 | | 0.508936 | | 3 1 | 3 2 | 34 | | -0.236199 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.071071 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.060664 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.072111 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.061573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.191008 Printed all double excitations greater than 0.059294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2289 % Double Excitation Contribution : 8.7711 % ||T1||/||T2|| : 3.2251 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 | | -0.218463 | | 1 3 | 2 1 | 80 | | 0.488918 | | 1 3 | 3 1 | 81 | | 0.643273 | | 1 3 | 4 1 | 82 | | -0.321618 | | 1 3 | 7 1 | 85 | | 0.286502 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | -0.060946 | | 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | -0.068277 | | 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | -0.060151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.191028 Printed all double excitations greater than 0.059232 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= 0.321160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240586 6.546681 2 0.318139 8.657011 3 0.321162 8.739261 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.982401761150541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6334 % Double Excitation Contribution : 9.3666 % ||T1||/||T2|| : 3.1107 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 | | 0.801774 | | 1 3 | 2 1 | 80 | | 0.414578 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.077640 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.065777 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.086833 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.077665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9158 Printed all single excitations greater than 0.190403 Printed all double excitations greater than 0.061210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2172 % Double Excitation Contribution : 8.7828 % ||T1||/||T2|| : 3.2227 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 | | -0.742318 | | 3 1 | 2 2 | 33 | | 0.508921 | | 3 1 | 3 2 | 34 | | -0.236206 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.071030 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.060643 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.072070 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.061552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.191015 Printed all double excitations greater than 0.059271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2353 % Double Excitation Contribution : 8.7647 % ||T1||/||T2|| : 3.2264 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 | | -0.218493 | | 1 3 | 2 1 | 80 | | 0.488925 | | 1 3 | 3 1 | 81 | | 0.643280 | | 1 3 | 4 1 | 82 | | -0.321623 | | 1 3 | 7 1 | 85 | | 0.286519 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | -0.060909 | | 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | -0.068240 | | 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | -0.060131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.191034 Printed all double excitations greater than 0.059210 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= 0.318139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240594 6.546903 2 0.318147 8.657209 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.985417129226505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6458 % Double Excitation Contribution : 9.3542 % ||T1||/||T2|| : 3.1129 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 | | 0.801835 | | 1 3 | 2 1 | 80 | | 0.414602 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.077555 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.065739 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.086753 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.077629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9158 Printed all single excitations greater than 0.190416 Printed all double excitations greater than 0.061169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2281 % Double Excitation Contribution : 8.7719 % ||T1||/||T2|| : 3.2249 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 | | -0.742384 | | 3 1 | 2 2 | 33 | | 0.508925 | | 3 1 | 3 2 | 34 | | -0.236224 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | 0.070956 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | 0.060611 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | 0.071997 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | 0.061520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.191027 Printed all double excitations greater than 0.059235 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240770 6.551690 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240770 6.551692 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.062793438485031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9314 % Double Excitation Contribution : 9.0686 % ||T1||/||T2|| : 3.1666 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 | | 0.803084 | | 1 3 | 2 1 | 80 | | 0.415290 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.075438 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.064798 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.084927 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.076803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9167 Printed all single excitations greater than 0.190716 Printed all double excitations greater than 0.060228 ******************************************************************************* -------------------------- 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= 0.319365 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2390471443 6.5048036879 2 0.3165007155 8.6124225710 3 0.3181349175 8.6568914716 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.064516561576269 @@ 3 2 -106.987062990420952 @@ 3 3 -106.985428788344024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6170 % Double Excitation Contribution (+/-): 0.9886 % / 2.3943 % ||T1||/||T2|| : 5.3441 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 | | 0.816996 | | 1 3 | 2 1 | 80 | | 0.436193 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.039524 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.043393 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.039131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.196588 Printed all double excitations greater than 0.036786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7654 % Double Excitation Contribution (+/-): 1.0124 % / 2.2222 % ||T1||/||T2|| : 5.4695 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 | | -0.750968 | | 3 1 | 2 2 | 33 | | 0.529048 | | 3 1 | 3 2 | 34 | | -0.252454 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.009291 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007682 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.011696 | | 3 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | 0.009208 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.018656 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024289 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.035849 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.019608 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.030649 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.017446 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.013909 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.009708 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.017887 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.011274 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.023775 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.028925 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.035636 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.014733 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.019478 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.026459 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.030782 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.015221 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.017471 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012197 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.013964 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007827 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.009809 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.009682 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.009544 | | 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.012714 | | 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.019083 | | 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | 0.011815 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.014045 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.017436 | | 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | -0.007650 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.012492 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.016740 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.023772 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.014264 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021177 | | 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.010689 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009938 | | 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.008285 | | 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007461 | | 3 1 1 1 | 1 46 1 1 | 1 46 | (-) 6031 | 0.007342 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007239 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.008654 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.007759 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.013276 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.014583 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.015269 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.017847 | | 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.009335 | | 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | -0.028550 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.009018 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | -0.015309 | | 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.009542 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.019803 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.024565 | | 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | 0.010369 | | 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | -0.007959 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | 0.009031 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.011355 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.016078 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.016216 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.023332 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.008203 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.014209 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.017996 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.021290 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | 0.009057 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.010578 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.008764 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.010030 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.007385 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | -0.009689 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.008734 | | 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | -0.008848 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.008691 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.026797 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.014998 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.012203 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.007628 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.011798 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.015800 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.021758 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.013396 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.018467 | | 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | -0.008882 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.008761 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | -0.017801 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023056 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.033178 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.018350 | | 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | -0.008521 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.007376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.196739 Printed all double excitations greater than 0.007194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8567 % Double Excitation Contribution (+/-): 0.9171 % / 2.2263 % ||T1||/||T2|| : 5.5510 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 | | -0.253769 | | 1 3 | 2 1 | 80 | | 0.485341 | | 1 3 | 3 1 | 81 | | 0.639801 | | 1 3 | 4 1 | 82 | | -0.343146 | | 1 3 | 7 1 | 85 | | 0.319001 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | 0.009265 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.012762 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.007796 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | -0.010607 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | -0.007491 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | 0.009774 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.014776 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.008398 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.012757 | | 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | 0.007335 | | 3 1 1 1 | 4 48 1 2 | 4 104 | (-) 13806 | 0.007138 | | 3 1 1 1 | 6 48 1 2 | 6 104 | (-) 13808 | -0.008052 | | 3 1 1 1 | 7 48 1 2 | 7 104 | (-) 13809 | 0.009409 | | 3 1 1 1 | 8 48 1 2 | 8 104 | (-) 13810 | 0.008870 | | 3 1 1 1 | 11 48 1 2 | 11 104 | (-) 13813 | 0.015699 | | 3 1 1 1 | 15 48 1 2 | 15 104 | (-) 13817 | 0.007274 | | 3 1 1 1 | 16 48 1 2 | 16 104 | (-) 13818 | -0.010010 | | 3 1 1 1 | 18 48 1 2 | 18 104 | (-) 13820 | -0.011716 | | 3 1 1 1 | 26 48 2 2 | 57 104 | (-) 13859 | 0.011368 | | 3 1 1 1 | 27 48 2 2 | 58 104 | (-) 13860 | -0.014357 | | 3 1 1 1 | 28 48 2 2 | 59 104 | (-) 13861 | 0.022625 | | 3 1 1 1 | 29 48 2 2 | 60 104 | (-) 13862 | -0.011152 | | 3 1 1 1 | 7 49 1 2 | 7 105 | (-) 13943 | -0.007868 | | 3 1 1 1 | 13 49 2 2 | 44 105 | (-) 13980 | 0.010172 | | 3 1 1 1 | 15 49 2 2 | 46 105 | (-) 13982 | -0.010673 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.011828 | | 3 1 1 1 | 17 49 2 2 | 48 105 | (-) 13984 | 0.012868 | | 3 1 1 1 | 20 49 2 2 | 51 105 | (-) 13987 | 0.020782 | | 3 1 1 1 | 23 49 2 2 | 54 105 | (-) 13990 | 0.009978 | | 3 1 1 1 | 24 49 2 2 | 55 105 | (-) 13991 | 0.008656 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.013879 | | 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.015947 | | 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | -0.019687 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.015139 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | -0.007602 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | -0.009219 | | 3 1 1 1 | 10 50 1 2 | 10 106 | (-) 14080 | 0.008345 | | 3 1 1 1 | 3 51 1 2 | 3 107 | (-) 14207 | -0.007930 | | 3 1 1 1 | 4 51 1 2 | 4 107 | (-) 14208 | 0.010453 | | 3 1 1 1 | 5 51 1 2 | 5 107 | (-) 14209 | -0.015432 | | 3 1 1 1 | 6 51 1 2 | 6 107 | (-) 14210 | 0.008837 | | 3 1 1 1 | 9 51 1 2 | 9 107 | (-) 14213 | -0.013548 | | 3 1 1 1 | 11 51 1 2 | 11 107 | (-) 14215 | 0.007541 | | 3 1 1 1 | 3 51 2 2 | 34 107 | (-) 14238 | -0.008024 | | 3 1 1 1 | 4 51 2 2 | 35 107 | (-) 14239 | 0.011363 | | 3 1 1 1 | 5 51 2 2 | 36 107 | (-) 14240 | -0.015999 | | 3 1 1 1 | 6 51 2 2 | 37 107 | (-) 14241 | 0.010023 | | 3 1 1 1 | 9 51 2 2 | 40 107 | (-) 14244 | -0.015395 | | 3 1 1 1 | 11 51 2 2 | 42 107 | (-) 14246 | 0.009297 | | 3 1 1 1 | 12 51 2 2 | 43 107 | (-) 14247 | -0.008085 | | 3 1 1 1 | 28 53 1 2 | 28 109 | (+) 14500 | -0.007690 | | 3 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | -0.009457 | | 3 1 1 1 | 21 55 1 2 | 21 111 | (-) 14761 | -0.008849 | | 3 1 1 1 | 22 55 1 2 | 22 111 | (-) 14762 | 0.012903 | | 3 1 1 1 | 23 55 1 2 | 23 111 | (-) 14763 | -0.007316 | | 3 1 1 1 | 26 55 1 2 | 26 111 | (-) 14766 | 0.012386 | | 3 1 1 1 | 28 55 1 2 | 28 111 | (-) 14768 | -0.009881 | | 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | 0.018705 | | 4 1 2 1 | 3 48 1 2 | 65 104 | (-) 13867 | -0.012765 | | 4 1 2 1 | 4 48 1 2 | 66 104 | (-) 13868 | 0.008842 | | 4 1 2 1 | 6 54 1 2 | 68 110 | (+) 14674 | 0.009135 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.008270 | | 4 1 2 1 | 8 54 1 2 | 70 110 | (+) 14676 | -0.007608 | | 4 1 2 1 | 15 54 1 2 | 77 110 | (-) 14683 | 0.009536 | | 1 1 3 1 | 27 46 1 2 | 105 102 | (-) 13639 | -0.008427 | | 1 1 3 1 | 10 48 1 2 | 88 104 | (-) 13890 | 0.011769 | | 1 1 3 1 | 11 48 1 2 | 89 104 | (-) 13891 | -0.015832 | | 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | 0.024117 | | 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.013101 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.021804 | | 1 1 3 1 | 18 48 1 2 | 96 104 | (-) 13898 | -0.015209 | | 1 1 3 1 | 19 48 1 2 | 97 104 | (-) 13899 | 0.011136 | | 1 1 3 1 | 47 48 1 2 | 125 104 | (-) 13927 | -0.007640 | | 1 1 3 1 | 53 48 1 2 | 131 104 | (-) 13933 | -0.009215 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | 0.015527 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.020001 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.030274 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.015960 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.025116 | | 1 1 3 1 | 27 49 1 2 | 105 105 | (-) 14041 | -0.016205 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.011964 | | 1 1 3 1 | 33 49 1 2 | 111 105 | (-) 14047 | -0.007092 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | 0.016459 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.021813 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.033457 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.018268 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.029754 | | 1 1 3 1 | 3 50 1 2 | 81 106 | (+) 14151 | -0.008054 | | 1 1 3 1 | 5 50 1 2 | 83 106 | (+) 14153 | 0.012082 | | 1 1 3 1 | 13 50 1 2 | 91 106 | (-) 14161 | -0.010281 | | 1 1 3 1 | 18 50 1 2 | 96 106 | (-) 14166 | 0.007317 | | 1 1 3 1 | 20 50 1 2 | 98 106 | (-) 14168 | 0.008522 | | 1 1 3 1 | 46 54 1 2 | 124 110 | (-) 14730 | -0.007712 | | 1 1 3 1 | 47 54 1 2 | 125 110 | (-) 14731 | 0.013085 | | 1 1 3 1 | 51 54 1 2 | 129 110 | (-) 14735 | 0.010822 | | 1 1 3 1 | 53 54 1 2 | 131 110 | (-) 14737 | -0.008799 | | 1 1 3 1 | 30 55 1 2 | 108 111 | (+) 14848 | 0.007449 | | 1 1 3 1 | 31 55 1 2 | 109 111 | (+) 14849 | 0.012504 | | 3 2 1 2 | 26 10 1 1 | 26 122 | (+) 16240 | -0.008461 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.011820 | | 1 2 3 2 | 15 3 1 1 | 93 115 | (+) 15369 | -0.007746 | | 1 2 3 2 | 16 3 1 1 | 94 115 | (+) 15370 | 0.013723 | | 1 2 3 2 | 17 3 1 1 | 95 115 | (+) 15371 | 0.018520 | | 1 2 3 2 | 18 3 1 1 | 96 115 | (+) 15372 | -0.008796 | | 1 2 3 2 | 21 3 1 1 | 99 115 | (+) 15375 | 0.007356 | | 1 2 3 2 | 41 5 1 1 | 119 117 | (+) 15663 | -0.007349 | | 1 2 3 2 | 3 7 1 1 | 81 119 | (+) 15893 | 0.008941 | | 1 2 3 2 | 43 8 1 1 | 121 120 | (+) 16067 | 0.007279 | | 1 2 3 2 | 28 12 1 1 | 106 124 | (+) 16588 | -0.009882 | | 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | -0.013634 | | 1 2 3 2 | 30 12 1 1 | 108 124 | (+) 16590 | 0.007211 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.013083 | | 4 1 1 2 | 16 32 2 1 | 32 94 | (+) 32090 | 0.019284 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | -0.009972 | | 4 1 1 2 | 4 38 1 1 | 4 100 | (+) 32626 | 0.015757 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.022071 | | 4 1 1 2 | 6 38 1 1 | 6 100 | (+) 32628 | -0.011150 | | 4 1 1 2 | 9 38 1 1 | 9 100 | (+) 32631 | 0.008172 | | 4 1 1 2 | 14 42 2 1 | 30 104 | (+) 33028 | 0.007161 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.010014 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | -0.007190 | | 3 1 2 2 | 14 29 1 1 | 46 91 | (+) 31822 | 0.010084 | | 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | 0.014648 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.027739 | | 3 1 2 2 | 2 32 1 1 | 34 94 | (+) 32092 | -0.012293 | | 3 1 2 2 | 5 32 1 1 | 37 94 | (+) 32095 | 0.009143 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | 0.009059 | | 2 1 3 2 | 23 30 1 1 | 86 92 | (+) 31956 | -0.013223 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | -0.018786 | | 2 1 3 2 | 25 30 1 1 | 88 92 | (+) 31958 | 0.009666 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.007404 | | 2 1 3 2 | 9 33 1 1 | 72 95 | (+) 32224 | -0.009960 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.014554 | | 2 1 3 2 | 11 33 1 1 | 74 95 | (+) 32226 | 0.008146 | | 2 1 3 2 | 21 40 1 1 | 84 102 | (+) 32894 | -0.010894 | | 2 1 3 2 | 22 40 1 1 | 85 102 | (+) 32895 | -0.013924 | | 2 1 3 2 | 26 40 1 1 | 89 102 | (+) 32899 | -0.007116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196832 Printed all double excitations greater than 0.007092 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= 0.318135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239033 6.504410 2 0.316487 8.612050 3 0.318121 8.656526 Converged root to diff. 0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.985442225603109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6170 % Double Excitation Contribution (+/-): 0.9886 % / 2.3943 % ||T1||/||T2|| : 5.3441 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 | | 0.816998 | | 1 3 | 2 1 | 80 | | 0.436189 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.039524 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.043393 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.039131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.196588 Printed all double excitations greater than 0.036786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7654 % Double Excitation Contribution (+/-): 1.0124 % / 2.2222 % ||T1||/||T2|| : 5.4695 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 | | -0.750969 | | 3 1 | 2 2 | 33 | | 0.529049 | | 3 1 | 3 2 | 34 | | -0.252454 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.009291 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007682 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.011696 | | 3 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | 0.009208 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.018656 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024289 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.035849 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.019608 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.030650 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.017446 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.013909 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.009708 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.017887 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.011274 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.023775 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.028925 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.035636 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.014733 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.019478 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.026459 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.030782 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.015221 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.017471 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012197 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.013964 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007827 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.009809 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.009682 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.009544 | | 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.012714 | | 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.019083 | | 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | 0.011815 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.014045 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.017436 | | 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | -0.007650 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.012492 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.016740 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.023772 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.014264 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021177 | | 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.010689 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009938 | | 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.008285 | | 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007461 | | 3 1 1 1 | 1 46 1 1 | 1 46 | (-) 6031 | 0.007342 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007239 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.008654 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.007759 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.013276 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.014583 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.015269 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.017847 | | 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.009335 | | 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | -0.028550 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.009018 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | -0.015309 | | 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.009542 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.019803 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.024565 | | 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | 0.010369 | | 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | -0.007959 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | 0.009031 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.011355 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.016079 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.016216 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.023332 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.008203 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.014209 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.017996 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.021290 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | 0.009057 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.010578 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.008764 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.010030 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.007385 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | -0.009689 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.008734 | | 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | -0.008848 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.008691 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.026797 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.014998 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.012203 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.007628 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.011798 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.015800 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.021758 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.013396 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.018468 | | 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | -0.008882 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.008761 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | -0.017801 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023056 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.033178 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.018350 | | 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | -0.008521 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.007376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.196739 Printed all double excitations greater than 0.007194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8567 % Double Excitation Contribution (+/-): 0.9171 % / 2.2263 % ||T1||/||T2|| : 5.5510 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 | | -0.253762 | | 1 3 | 2 1 | 80 | | 0.485347 | | 1 3 | 3 1 | 81 | | 0.639801 | | 1 3 | 4 1 | 82 | | -0.343149 | | 1 3 | 7 1 | 85 | | 0.319003 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | 0.009265 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.012761 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.007796 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | -0.010606 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | -0.007491 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | 0.009774 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.014775 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.008398 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.012757 | | 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | 0.007335 | | 3 1 1 1 | 4 48 1 2 | 4 104 | (-) 13806 | 0.007138 | | 3 1 1 1 | 6 48 1 2 | 6 104 | (-) 13808 | -0.008052 | | 3 1 1 1 | 7 48 1 2 | 7 104 | (-) 13809 | 0.009409 | | 3 1 1 1 | 8 48 1 2 | 8 104 | (-) 13810 | 0.008870 | | 3 1 1 1 | 11 48 1 2 | 11 104 | (-) 13813 | 0.015700 | | 3 1 1 1 | 15 48 1 2 | 15 104 | (-) 13817 | 0.007274 | | 3 1 1 1 | 16 48 1 2 | 16 104 | (-) 13818 | -0.010010 | | 3 1 1 1 | 18 48 1 2 | 18 104 | (-) 13820 | -0.011716 | | 3 1 1 1 | 26 48 2 2 | 57 104 | (-) 13859 | 0.011369 | | 3 1 1 1 | 27 48 2 2 | 58 104 | (-) 13860 | -0.014357 | | 3 1 1 1 | 28 48 2 2 | 59 104 | (-) 13861 | 0.022626 | | 3 1 1 1 | 29 48 2 2 | 60 104 | (-) 13862 | -0.011152 | | 3 1 1 1 | 7 49 1 2 | 7 105 | (-) 13943 | -0.007868 | | 3 1 1 1 | 13 49 2 2 | 44 105 | (-) 13980 | 0.010172 | | 3 1 1 1 | 15 49 2 2 | 46 105 | (-) 13982 | -0.010673 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | 0.011828 | | 3 1 1 1 | 17 49 2 2 | 48 105 | (-) 13984 | 0.012868 | | 3 1 1 1 | 20 49 2 2 | 51 105 | (-) 13987 | 0.020782 | | 3 1 1 1 | 23 49 2 2 | 54 105 | (-) 13990 | 0.009978 | | 3 1 1 1 | 24 49 2 2 | 55 105 | (-) 13991 | 0.008657 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | -0.013879 | | 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.015947 | | 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | -0.019687 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | 0.015139 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | -0.007602 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | -0.009219 | | 3 1 1 1 | 10 50 1 2 | 10 106 | (-) 14080 | 0.008345 | | 3 1 1 1 | 3 51 1 2 | 3 107 | (-) 14207 | -0.007930 | | 3 1 1 1 | 4 51 1 2 | 4 107 | (-) 14208 | 0.010453 | | 3 1 1 1 | 5 51 1 2 | 5 107 | (-) 14209 | -0.015432 | | 3 1 1 1 | 6 51 1 2 | 6 107 | (-) 14210 | 0.008837 | | 3 1 1 1 | 9 51 1 2 | 9 107 | (-) 14213 | -0.013548 | | 3 1 1 1 | 11 51 1 2 | 11 107 | (-) 14215 | 0.007541 | | 3 1 1 1 | 3 51 2 2 | 34 107 | (-) 14238 | -0.008024 | | 3 1 1 1 | 4 51 2 2 | 35 107 | (-) 14239 | 0.011364 | | 3 1 1 1 | 5 51 2 2 | 36 107 | (-) 14240 | -0.015999 | | 3 1 1 1 | 6 51 2 2 | 37 107 | (-) 14241 | 0.010023 | | 3 1 1 1 | 9 51 2 2 | 40 107 | (-) 14244 | -0.015395 | | 3 1 1 1 | 11 51 2 2 | 42 107 | (-) 14246 | 0.009297 | | 3 1 1 1 | 12 51 2 2 | 43 107 | (-) 14247 | -0.008085 | | 3 1 1 1 | 28 53 1 2 | 28 109 | (+) 14500 | -0.007690 | | 3 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | -0.009457 | | 3 1 1 1 | 21 55 1 2 | 21 111 | (-) 14761 | -0.008849 | | 3 1 1 1 | 22 55 1 2 | 22 111 | (-) 14762 | 0.012903 | | 3 1 1 1 | 23 55 1 2 | 23 111 | (-) 14763 | -0.007316 | | 3 1 1 1 | 26 55 1 2 | 26 111 | (-) 14766 | 0.012386 | | 3 1 1 1 | 28 55 1 2 | 28 111 | (-) 14768 | -0.009881 | | 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | 0.018705 | | 4 1 2 1 | 3 48 1 2 | 65 104 | (-) 13867 | -0.012765 | | 4 1 2 1 | 4 48 1 2 | 66 104 | (-) 13868 | 0.008842 | | 4 1 2 1 | 6 54 1 2 | 68 110 | (+) 14674 | 0.009135 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | 0.008270 | | 4 1 2 1 | 8 54 1 2 | 70 110 | (+) 14676 | -0.007608 | | 4 1 2 1 | 15 54 1 2 | 77 110 | (-) 14683 | 0.009536 | | 1 1 3 1 | 27 46 1 2 | 105 102 | (-) 13639 | -0.008427 | | 1 1 3 1 | 10 48 1 2 | 88 104 | (-) 13890 | 0.011769 | | 1 1 3 1 | 11 48 1 2 | 89 104 | (-) 13891 | -0.015832 | | 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | 0.024117 | | 1 1 3 1 | 13 48 1 2 | 91 104 | (-) 13893 | -0.013101 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.021805 | | 1 1 3 1 | 18 48 1 2 | 96 104 | (-) 13898 | -0.015210 | | 1 1 3 1 | 19 48 1 2 | 97 104 | (-) 13899 | 0.011137 | | 1 1 3 1 | 47 48 1 2 | 125 104 | (-) 13927 | -0.007640 | | 1 1 3 1 | 53 48 1 2 | 131 104 | (-) 13933 | -0.009215 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | 0.015527 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | -0.020001 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | 0.030274 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.015960 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | 0.025116 | | 1 1 3 1 | 27 49 1 2 | 105 105 | (-) 14041 | -0.016205 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | 0.011964 | | 1 1 3 1 | 33 49 1 2 | 111 105 | (-) 14047 | -0.007092 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | 0.016459 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | -0.021813 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | 0.033457 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.018268 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | 0.029754 | | 1 1 3 1 | 3 50 1 2 | 81 106 | (+) 14151 | -0.008054 | | 1 1 3 1 | 5 50 1 2 | 83 106 | (+) 14153 | 0.012082 | | 1 1 3 1 | 13 50 1 2 | 91 106 | (-) 14161 | -0.010281 | | 1 1 3 1 | 18 50 1 2 | 96 106 | (-) 14166 | 0.007317 | | 1 1 3 1 | 20 50 1 2 | 98 106 | (-) 14168 | 0.008522 | | 1 1 3 1 | 46 54 1 2 | 124 110 | (-) 14730 | -0.007712 | | 1 1 3 1 | 47 54 1 2 | 125 110 | (-) 14731 | 0.013085 | | 1 1 3 1 | 51 54 1 2 | 129 110 | (-) 14735 | 0.010823 | | 1 1 3 1 | 53 54 1 2 | 131 110 | (-) 14737 | -0.008799 | | 1 1 3 1 | 30 55 1 2 | 108 111 | (+) 14848 | 0.007449 | | 1 1 3 1 | 31 55 1 2 | 109 111 | (+) 14849 | 0.012504 | | 3 2 1 2 | 26 10 1 1 | 26 122 | (+) 16240 | -0.008461 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | -0.011820 | | 1 2 3 2 | 15 3 1 1 | 93 115 | (+) 15369 | -0.007746 | | 1 2 3 2 | 16 3 1 1 | 94 115 | (+) 15370 | 0.013723 | | 1 2 3 2 | 17 3 1 1 | 95 115 | (+) 15371 | 0.018520 | | 1 2 3 2 | 18 3 1 1 | 96 115 | (+) 15372 | -0.008796 | | 1 2 3 2 | 21 3 1 1 | 99 115 | (+) 15375 | 0.007356 | | 1 2 3 2 | 41 5 1 1 | 119 117 | (+) 15663 | -0.007349 | | 1 2 3 2 | 3 7 1 1 | 81 119 | (+) 15893 | 0.008941 | | 1 2 3 2 | 43 8 1 1 | 121 120 | (+) 16067 | 0.007279 | | 1 2 3 2 | 28 12 1 1 | 106 124 | (+) 16588 | -0.009883 | | 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | -0.013634 | | 1 2 3 2 | 30 12 1 1 | 108 124 | (+) 16590 | 0.007211 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.013083 | | 4 1 1 2 | 16 32 2 1 | 32 94 | (+) 32090 | 0.019285 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | -0.009972 | | 4 1 1 2 | 4 38 1 1 | 4 100 | (+) 32626 | 0.015757 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | 0.022071 | | 4 1 1 2 | 6 38 1 1 | 6 100 | (+) 32628 | -0.011150 | | 4 1 1 2 | 9 38 1 1 | 9 100 | (+) 32631 | 0.008172 | | 4 1 1 2 | 14 42 2 1 | 30 104 | (+) 33028 | 0.007161 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | 0.010014 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | -0.007190 | | 3 1 2 2 | 14 29 1 1 | 46 91 | (+) 31822 | 0.010084 | | 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | 0.014648 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | 0.027739 | | 3 1 2 2 | 2 32 1 1 | 34 94 | (+) 32092 | -0.012293 | | 3 1 2 2 | 5 32 1 1 | 37 94 | (+) 32095 | 0.009143 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | 0.009058 | | 2 1 3 2 | 23 30 1 1 | 86 92 | (+) 31956 | -0.013223 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | -0.018786 | | 2 1 3 2 | 25 30 1 1 | 88 92 | (+) 31958 | 0.009666 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.007403 | | 2 1 3 2 | 9 33 1 1 | 72 95 | (+) 32224 | -0.009960 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.014554 | | 2 1 3 2 | 11 33 1 1 | 74 95 | (+) 32226 | 0.008146 | | 2 1 3 2 | 21 40 1 1 | 84 102 | (+) 32894 | -0.010894 | | 2 1 3 2 | 22 40 1 1 | 85 102 | (+) 32895 | -0.013924 | | 2 1 3 2 | 26 40 1 1 | 89 102 | (+) 32899 | -0.007116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196832 Printed all double excitations greater than 0.007092 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= 0.316487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239059 6.505126 2 0.316512 8.612722 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.987052003504971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6217 % Double Excitation Contribution (+/-): 0.9871 % / 2.3912 % ||T1||/||T2|| : 5.3480 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 | | 0.817024 | | 1 3 | 2 1 | 80 | | 0.436203 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.039484 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.043355 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.039112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.196593 Printed all double excitations greater than 0.036760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7697 % Double Excitation Contribution (+/-): 1.0109 % / 2.2195 % ||T1||/||T2|| : 5.4732 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 | | -0.751002 | | 3 1 | 2 2 | 33 | | 0.529055 | | 3 1 | 3 2 | 34 | | -0.252446 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.009286 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.007680 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.011692 | | 3 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | 0.009208 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.018630 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024260 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.035812 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.019591 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.030634 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.017441 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.013906 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | 0.009708 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.017861 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.011259 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.023746 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.028890 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.035599 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.014720 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.019461 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.026443 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.030765 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.015216 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.017465 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | 0.012195 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.013961 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | -0.007827 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | 0.009808 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.009674 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.009537 | | 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | 0.012708 | | 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.019074 | | 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | 0.011810 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.014042 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.017434 | | 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | -0.007650 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.012478 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.016724 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.023752 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.014253 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.021168 | | 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.010687 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009936 | | 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.008283 | | 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.007462 | | 3 1 1 1 | 1 46 1 1 | 1 46 | (-) 6031 | 0.007338 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007240 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.008644 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.007749 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.013264 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.014566 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.015254 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.017833 | | 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.009329 | | 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | -0.028533 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.009013 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | -0.015303 | | 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.009539 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.019796 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.024559 | | 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | 0.010368 | | 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | -0.007957 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | 0.009022 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.011341 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.016062 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.016200 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.023311 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.008197 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.014197 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.017987 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.021280 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | 0.009056 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.010575 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.008762 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.010028 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.007384 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | -0.009685 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.008732 | | 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | -0.008845 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.008688 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.026781 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.014992 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | -0.012201 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | 0.007628 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.011784 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.015783 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.021737 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.013384 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.018457 | | 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | -0.008879 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.008759 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | -0.017775 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023027 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.033139 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.018334 | | 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | -0.008516 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.007373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.196743 Printed all double excitations greater than 0.007189 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239184 6.508522 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239185 6.508559 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.064378539745064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7428 % Double Excitation Contribution (+/-): 0.9445 % / 2.3126 % ||T1||/||T2|| : 5.4499 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 | | 0.817350 | | 1 3 | 2 1 | 80 | | 0.436651 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.038386 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.042374 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.038647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.196716 Printed all double excitations greater than 0.036095 ******************************************************************************* -------------------------- 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= 0.377208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3016665076 8.2087632425 2 0.3030083906 8.2452777361 3 0.3750316415 10.2051300891 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.001897198241792 @@ 4 2 -107.000555315251674 @@ 4 3 -106.928532064328053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9932 % Double Excitation Contribution : 9.0068 % ||T1||/||T2|| : 3.1785 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 | | 0.530285 | | 2 3 | 2 1 | 65 | | -0.355129 | | 3 2 | 1 1 | 33 | | 0.530285 | | 3 2 | 2 1 | 34 | | -0.355129 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.012820 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.026674 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.019042 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025260 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.036488 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.021942 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.016325 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014579 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.015230 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.012897 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.028680 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037834 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.056695 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.031880 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.050326 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.031182 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.025493 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012768 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015982 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013072 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.033266 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.018767 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017242 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018871 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024241 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.033066 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.020372 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.015004 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012713 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.017550 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.018308 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.018517 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.022439 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.034174 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.018110 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012163 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.023242 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.027781 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035693 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.051614 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.028797 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.043171 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.025190 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.020465 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012722 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.015650 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.021482 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.013879 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.015820 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.018109 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.028748 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.014459 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014104 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.017550 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.018308 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.018517 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.022439 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.034174 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.028680 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037834 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.056695 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.031880 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.050326 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.031182 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.025493 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012768 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015982 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013072 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.015650 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.021482 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.013879 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.015820 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.018109 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025260 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.036488 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.021942 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.033266 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.018767 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.017242 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.018110 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012163 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.023242 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.026674 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.018871 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.015004 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012713 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.012820 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.015230 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.012897 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.027781 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035693 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.051614 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.028797 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.043171 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.025190 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.020465 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012722 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024241 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.033066 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.020372 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.028748 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.014459 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.014104 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.019042 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.016325 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.190781 Printed all double excitations greater than 0.012005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1737 % Double Excitation Contribution : 8.8263 % ||T1||/||T2|| : 3.2140 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 | | -0.532984 | | 2 3 | 2 1 | 65 | | 0.353720 | | 3 2 | 1 1 | 33 | | 0.532983 | | 3 2 | 2 1 | 34 | | -0.353720 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.012866 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.026790 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.017178 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023939 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.035460 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.021419 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.014435 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.013667 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.015292 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.012952 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.027867 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037286 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.056463 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.031713 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.050336 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.031275 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.025515 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012781 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015990 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013101 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.032765 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.018571 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017032 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018655 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023939 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.032814 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.020152 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.014435 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012462 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.017624 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.018384 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.018613 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.022533 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.034335 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.018181 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012233 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.023347 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.027867 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035808 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.051842 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.028912 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.043402 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.025376 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.020579 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012798 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.015561 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.021365 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.013813 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.015745 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.018021 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.028618 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.014491 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014044 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.017624 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.018384 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.018613 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.022533 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.034335 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.027867 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037286 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.056463 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.031713 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.050336 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.031275 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.025515 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012781 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015990 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013101 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.015561 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.021365 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.013813 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.015745 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.018021 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023939 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.035460 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.021419 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.032765 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.018572 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.017032 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.018181 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.012233 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.023347 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026790 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.018655 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.014436 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012462 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.012866 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.015292 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.012952 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.027867 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035808 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.051842 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.028912 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.043402 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.025376 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.020579 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012798 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.023939 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.032814 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.020152 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028618 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.014491 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014044 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.017178 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.014436 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.190970 Printed all double excitations greater than 0.011884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9576 % Double Excitation Contribution : 9.0424 % ||T1||/||T2|| : 3.1716 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 | | 0.394190 | | 2 3 | 2 1 | 65 | | 0.509993 | | 3 2 | 1 1 | 33 | | 0.394242 | | 3 2 | 2 1 | 34 | | 0.510061 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.019687 | | 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.012199 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.014520 | | 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | 0.012464 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.025798 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.036380 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.053203 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.030824 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.017874 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.012071 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.017095 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.013933 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.015775 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.021958 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.027639 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.043605 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.022742 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.037769 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.025383 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.018810 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.047992 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.029307 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.024609 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.012382 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.015561 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012447 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.023495 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034778 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.047904 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.028140 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.014872 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.012730 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.014169 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.016266 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.015914 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.026855 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.017112 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.021367 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.024980 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.039818 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.019645 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.032036 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.021208 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.014809 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.016693 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.017118 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.016868 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.021610 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.032241 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.018026 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.022564 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.025899 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.041056 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.023352 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.019846 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.012465 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.013825 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.012728 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.014167 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.016264 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.015911 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.026852 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.021956 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.027636 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.043599 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.022739 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.037764 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.025379 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.018808 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.016691 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.017115 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.016866 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.021607 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.032237 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.018023 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.022561 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.025896 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.036375 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.053196 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.030820 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.047986 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.029303 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.024606 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.012381 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.015559 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012445 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.017110 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.019685 | | 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.012198 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | 0.014518 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.023492 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.013932 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.015773 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.014870 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.021364 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.024977 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.039813 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.019642 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.032032 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.021205 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.014807 | | 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | 0.012462 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034773 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.047897 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.028136 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.041051 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.023349 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.019843 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.012463 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.025795 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.013823 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.017872 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.012069 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.017092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.190743 Printed all double excitations greater than 0.012028 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= 0.375032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301673 8.208930 2 0.303012 8.245386 3 0.375038 10.205301 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.928525801543785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0006 % Double Excitation Contribution : 8.9994 % ||T1||/||T2|| : 3.1799 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 | | 0.530309 | | 2 3 | 2 1 | 65 | | -0.355141 | | 3 2 | 1 1 | 33 | | 0.530309 | | 3 2 | 2 1 | 34 | | -0.355141 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.012816 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.026669 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.019032 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025247 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.036470 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.021932 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.016320 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014576 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.015227 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.012896 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.028658 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037808 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.056661 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.031863 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.050311 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.031176 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.025488 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012766 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015980 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013071 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.033257 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.018764 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017239 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018858 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024225 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.033048 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.020360 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.014998 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012710 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.017537 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.018294 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.018502 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.022426 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.034158 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.018103 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012160 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.023235 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.027757 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035665 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.051580 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.028779 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.043156 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.025185 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.020462 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012720 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.015643 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.021473 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.013875 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.015816 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.018106 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.028739 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.014457 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014102 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.017537 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.018294 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.018502 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.022426 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.034158 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.028658 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037808 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.056661 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.031863 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.050311 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.031176 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.025488 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012766 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015980 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013071 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.015643 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.021473 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.013875 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.015816 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.018106 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025247 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.036470 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.021932 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.033257 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.018764 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.017239 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.018103 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012160 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.023235 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.026669 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.018858 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.014998 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012710 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.012816 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.015227 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.012896 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.027757 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035665 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.051580 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.028779 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.043156 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.025185 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.020462 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012720 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024225 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.033048 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.020360 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.028739 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.014457 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.014102 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.019032 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.016320 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.190788 Printed all double excitations greater than 0.012000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1812 % Double Excitation Contribution : 8.8188 % ||T1||/||T2|| : 3.2155 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 | | -0.533021 | | 2 3 | 2 1 | 65 | | 0.353720 | | 3 2 | 1 1 | 33 | | 0.533021 | | 3 2 | 2 1 | 34 | | -0.353720 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.012862 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.026787 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.017164 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023921 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.035439 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.021406 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.014432 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.013665 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.015289 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.012950 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.027843 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037259 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.056430 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.031697 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.050319 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.031268 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.025512 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012781 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015991 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013103 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.032753 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.018567 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017027 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018642 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023921 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.032793 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.020139 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.014432 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012460 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.017610 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.018372 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.018600 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.022520 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.034320 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.018175 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012230 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.023341 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.027843 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035781 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.051808 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.028896 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.043387 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.025370 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.020575 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012798 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.015553 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.021355 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.013808 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.015739 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.018017 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.028606 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.014486 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014040 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.017610 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.018372 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.018600 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.022520 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.034320 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.027843 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037259 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.056430 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.031697 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.050319 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.031268 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.025512 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012781 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015991 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013103 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.015553 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.021355 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.013808 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.015739 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.018017 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023921 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.035439 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.021406 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.032753 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.018567 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.017027 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.018175 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.012230 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.023341 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026787 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.018642 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.014432 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012460 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.012862 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.015289 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.012950 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.027843 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035781 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.051808 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.028896 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.043387 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.025370 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.020575 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012798 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.023921 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.032793 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.020139 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028606 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.014486 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.014040 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.017164 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.014432 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.190978 Printed all double excitations greater than 0.011879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9658 % Double Excitation Contribution : 9.0342 % ||T1||/||T2|| : 3.1732 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 | | 0.394209 | | 2 3 | 2 1 | 65 | | 0.510013 | | 3 2 | 1 1 | 33 | | 0.394260 | | 3 2 | 2 1 | 34 | | 0.510081 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.019683 | | 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.012196 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.014517 | | 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | 0.012463 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.025778 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.036357 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.053173 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.030809 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.017866 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.012067 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.017091 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.013927 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.015768 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.021938 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.027615 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.043575 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.022728 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.037756 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.025377 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.018807 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.047978 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.029302 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.024605 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.012381 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.015559 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012446 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.023473 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034752 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.047872 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.028123 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.014868 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.012718 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.014158 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.016254 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.015903 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.026841 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.017106 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.021346 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.024956 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.039787 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.019632 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.032023 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.021202 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.014805 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.016681 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.017105 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.016856 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.021598 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.032226 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.018020 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.022558 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.025895 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.041042 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.023348 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.019843 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.012464 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.013820 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.012716 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.014156 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.016252 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.015900 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.026838 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.021935 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.027611 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.043569 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.022725 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.037751 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.025373 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.018805 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.016679 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.017103 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.016853 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.021596 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.032222 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.018017 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.022555 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.025891 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.036353 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.053166 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.030805 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.047972 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.029298 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.024601 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.012379 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.015557 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012444 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.017104 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.019680 | | 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.012195 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | 0.014515 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.023470 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.013926 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.015766 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.014867 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.021343 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.024952 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.039782 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.019629 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.032019 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.021199 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.014804 | | 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | 0.012461 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034748 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.047866 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.028120 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.041036 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.023345 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.019840 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.012462 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.025774 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.013819 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.017864 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.012066 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.017089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.190752 Printed all double excitations greater than 0.012023 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= 0.303012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301765 8.211447 2 0.303094 8.247617 Converged root to diff. -0.000082 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.000469343871558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2312 % Double Excitation Contribution : 8.7688 % ||T1||/||T2|| : 3.2255 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 | | 0.531009 | | 2 3 | 2 1 | 65 | | -0.355504 | | 3 2 | 1 1 | 33 | | 0.531009 | | 3 2 | 2 1 | 34 | | -0.355504 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.012725 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.026576 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.018672 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024782 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.035865 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.021614 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.016183 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014512 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.015184 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.012924 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.027960 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036945 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.055594 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.031294 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049822 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.031058 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.025383 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012751 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015985 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013125 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.032963 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.018699 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017169 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018452 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023710 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.032381 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.020013 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.014859 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012643 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.017042 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.017793 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.018084 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.021994 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.033631 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.017923 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012073 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.023060 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.026952 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034679 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.050378 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.028141 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042611 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.025062 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.020348 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012721 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.015377 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.021170 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.013749 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.015707 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.018039 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.028416 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.014393 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014028 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.017042 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.017793 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.018084 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.021994 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.033631 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.027960 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036945 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.055594 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.031294 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.049822 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.031058 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.025383 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012751 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015985 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013125 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.015377 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.021170 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.013749 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.015707 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.018039 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024782 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.035865 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.021614 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.032963 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.018699 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.017169 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.017923 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012073 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.023060 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.026576 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.018452 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.014859 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012643 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.012725 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.015184 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.012924 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.026952 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034679 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.050378 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.028141 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.042611 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.025062 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.020348 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012721 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023710 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.032381 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.020013 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.028416 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.014393 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.014028 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.018672 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.016183 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.191030 Printed all double excitations greater than 0.011845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4180 % Double Excitation Contribution : 8.5820 % ||T1||/||T2|| : 3.2638 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 | | -0.533739 | | 2 3 | 2 1 | 65 | | 0.354050 | | 3 2 | 1 1 | 33 | | 0.533739 | | 3 2 | 2 1 | 34 | | -0.354050 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.012770 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.026695 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.016670 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023386 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.034812 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.021070 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.014293 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.013614 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.015245 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.012978 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.027017 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036323 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.055333 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.031109 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049825 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.031150 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.025405 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012765 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015996 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013157 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.032453 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.018501 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016954 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018221 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023386 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.032114 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.019782 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.014293 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012403 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.017114 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.017871 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.018182 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.022088 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.033794 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.017995 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012145 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.023166 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.027017 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034772 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.050587 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.028247 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042838 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.025246 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.020462 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012800 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.015291 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.021056 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.013683 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.015631 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.017951 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.028281 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.014422 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013965 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.017114 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.017871 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.018182 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.022088 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.033794 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.027017 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.036323 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.055333 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.031109 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.049825 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.031150 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.025405 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012765 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015996 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013157 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.015291 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.021056 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.013683 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.015631 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.017951 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023386 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.034812 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.021070 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.032453 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.018501 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016954 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.017995 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.012145 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.023166 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026695 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.018221 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.014293 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012403 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.012770 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.015245 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.012978 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.027017 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.034772 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.050587 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.028247 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042838 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.025246 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.020462 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012800 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.023386 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.032114 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.019782 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028281 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.014422 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013965 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.016670 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.014293 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.191226 Printed all double excitations greater than 0.011718 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.301765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301765 8.211434 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.001799040709273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2312 % Double Excitation Contribution : 8.7688 % ||T1||/||T2|| : 3.2255 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 | | 0.531009 | | 2 3 | 2 1 | 65 | | -0.355504 | | 3 2 | 1 1 | 33 | | 0.531009 | | 3 2 | 2 1 | 34 | | -0.355504 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.012725 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.026576 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.018672 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024782 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.035865 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.021614 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.016183 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014512 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.015184 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.012924 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.027960 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036945 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.055594 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.031294 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049822 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.031058 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.025383 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012751 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015985 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013125 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.032963 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.018699 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.017169 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018452 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023710 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.032381 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.020013 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.014859 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012643 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.017042 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.017793 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.018084 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.021994 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.033631 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.017923 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012073 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.023060 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.026952 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034679 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.050378 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.028141 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042611 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.025062 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.020348 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012721 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.015377 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.021170 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.013749 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.015707 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.018039 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.028416 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.014393 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.014028 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.017042 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.017793 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.018084 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.021994 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.033631 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.027960 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036945 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.055594 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.031294 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.049822 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.031058 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.025383 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012751 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015985 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013125 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.015377 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.021170 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.013749 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.015707 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.018039 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024782 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.035865 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.021614 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.032963 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.018699 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.017169 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.017923 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012073 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.023060 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.026576 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.018452 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.014859 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012643 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.012725 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.015184 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.012924 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.026952 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034679 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.050378 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.028141 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.042611 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.025062 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.020348 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012721 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023710 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.032381 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.020013 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.028416 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.014393 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.014028 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.018672 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.016183 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.191030 Printed all double excitations greater than 0.011845 ******************************************************************************* -------------------------- 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= 0.376437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2995639908 8.1515508503 2 0.3028164043 8.2400535234 3 0.3744827196 10.1901931624 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.003999715033927 @@ 4 2 -107.000747301542461 @@ 4 3 -106.929080986298572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0008 % Double Excitation Contribution (+/-): 0.7529 % / 2.2464 % ||T1||/||T2|| : 5.6870 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 | | 0.537853 | | 2 3 | 2 1 | 65 | | -0.369550 | | 3 2 | 1 1 | 33 | | 0.537854 | | 3 2 | 2 1 | 34 | | -0.369547 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011597 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013533 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008886 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012355 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.018427 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011063 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008072 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007773 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007706 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.013988 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018721 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.028389 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.015948 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025376 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.015797 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012893 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008104 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.017093 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.009773 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008908 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007824 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011205 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.010858 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.016229 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010048 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.008367 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.008913 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008683 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009273 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.008435 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.009330 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.010506 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.011381 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.015492 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.017306 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.008264 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.009195 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010133 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011785 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012882 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008320 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017182 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.020487 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.025528 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.010730 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.014213 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018655 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021634 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.010869 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.012727 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008579 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010299 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.007294 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.008174 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009728 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011180 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.007235 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.007061 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008237 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.008070 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.009438 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.012220 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014584 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.007490 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007216 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.008367 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.008913 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.008683 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.009273 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.008435 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.009330 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.010506 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.011381 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.015492 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.017306 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.013988 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018721 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.028389 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.015948 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.025376 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.015797 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012893 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008104 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.007294 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.008174 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.009728 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.011180 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.007235 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.007061 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008238 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.008070 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009438 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012355 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.018427 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011063 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.017093 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.009773 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008909 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.008264 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.009195 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.010133 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.011785 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011597 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013533 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008320 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.007824 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.020487 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.010858 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.010730 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.010869 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008579 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007706 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.012882 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017182 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.025528 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.014213 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021634 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.012727 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010299 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011206 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.016229 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010048 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014584 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.007490 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007217 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008886 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.008072 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007773 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.018655 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.196978 Printed all double excitations greater than 0.006927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8826 % Double Excitation Contribution (+/-): 0.7889 % / 2.3285 % ||T1||/||T2|| : 5.5747 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 | | -0.548821 | | 2 3 | 2 1 | 65 | | 0.364632 | | 3 2 | 1 1 | 33 | | 0.548835 | | 3 2 | 2 1 | 34 | | -0.364641 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011829 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013802 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009726 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012889 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.018712 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011208 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008269 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007510 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007873 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014824 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019557 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.029342 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.016489 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.026068 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.016176 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013213 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008292 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.017100 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.009694 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008871 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007817 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011232 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.011161 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.016155 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010062 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.008576 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.009124 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008899 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009494 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.008634 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.009562 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.010751 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.011632 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.015851 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.017694 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.008430 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.009375 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010343 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012029 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013237 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008822 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017649 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.021449 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.026185 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.011241 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.014569 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.019491 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.022116 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.011248 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.012972 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008928 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010499 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.007251 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.008102 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009633 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011058 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.007152 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008136 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007960 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.009306 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.012578 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014447 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.007316 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007127 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.008576 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.009124 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.008898 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.009494 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.008634 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.009562 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.010751 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.011631 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.015851 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.017693 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.014823 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019557 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.029341 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.016489 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.026067 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.016176 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013213 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008292 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.007251 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.008102 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.009633 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.011058 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.007152 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.008136 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007960 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009306 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012888 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.018712 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.011207 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017100 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.009694 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008870 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.008430 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.009374 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010343 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012029 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011829 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013802 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008821 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.007817 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.021448 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.011160 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.011240 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.011248 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.008928 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.007873 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.013236 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017648 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.026185 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.014568 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.022115 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.012971 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010499 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.011232 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.016154 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.010062 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014447 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.007316 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007127 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009726 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.008269 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007510 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.019490 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.196858 Printed all double excitations greater than 0.007062 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6452 % Double Excitation Contribution (+/-): 0.9870 % / 2.3678 % ||T1||/||T2|| : 5.3673 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 | | 0.417322 | | 2 3 | 2 1 | 65 | | 0.515027 | | 3 2 | 1 1 | 33 | | 0.417551 | | 3 2 | 2 1 | 34 | | 0.515326 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008939 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010428 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.013662 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017333 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.026726 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.015078 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.009083 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.008640 | | 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | 0.007967 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011313 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015235 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.023164 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.012363 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.020099 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.013392 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.010001 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.024075 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.014832 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.012361 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007841 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.013248 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015622 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.021338 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.023978 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.013418 | | 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | 0.007421 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007483 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.007852 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.008596 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.007964 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.008439 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.012970 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.014207 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007808 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.009068 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010535 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.025073 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014477 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.020318 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.021226 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013799 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.010982 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.015620 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.017145 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.009684 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.011176 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007918 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.007817 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.008453 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.007814 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.008696 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007650 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.008484 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.009872 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.010941 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.014396 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.016290 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.008112 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.009111 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.009736 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.011401 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.011161 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.013090 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.017453 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.020476 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.010065 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.011829 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.008167 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.009924 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.007479 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.007847 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.008591 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.007959 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.008435 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.012963 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.014200 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011306 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015227 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.023151 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.012356 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.020088 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.013385 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.009996 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.007813 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.008448 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.007809 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.008691 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.007646 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.008479 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.009866 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.010934 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.014387 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.016280 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.008108 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.009106 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.009730 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.011395 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.011155 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.013082 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017322 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.026710 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.015069 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.024061 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.014823 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.012354 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007837 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007804 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.009063 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008934 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010423 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.025059 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.013240 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.020307 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.021325 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013791 | | 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | 0.007962 | | 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | 0.007417 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.009679 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.010059 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.008162 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010529 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014469 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.021214 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.010976 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.017136 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.011170 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.007913 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015613 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.023964 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.013410 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.020464 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.011822 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.009918 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.013655 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.009078 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.008635 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.015611 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.017443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.196617 Printed all double excitations greater than 0.007326 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= 0.374483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299544 8.150999 2 0.302826 8.240305 3 0.374490 10.190404 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.929073247835987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0008 % Double Excitation Contribution (+/-): 0.7528 % / 2.2463 % ||T1||/||T2|| : 5.6871 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 | | 0.537842 | | 2 3 | 2 1 | 65 | | -0.369552 | | 3 2 | 1 1 | 33 | | 0.537855 | | 3 2 | 2 1 | 34 | | -0.369558 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011597 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013533 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008887 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012357 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.018429 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011064 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008072 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007773 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007706 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.013987 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018720 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.028388 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.015947 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025375 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.015796 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012893 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008104 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.017094 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.009774 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008909 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007826 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011207 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.010860 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.016231 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010049 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.008366 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.008912 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008682 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009273 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.008435 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.009330 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.010505 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.011380 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.015492 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.017305 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.008264 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.009195 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010132 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011784 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012881 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008317 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017180 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.020486 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.025527 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.010729 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.014213 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018654 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021633 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.010869 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.012727 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008579 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010298 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.007295 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.008175 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009729 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011181 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.007235 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.007061 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008238 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.008071 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.009439 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.012222 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014585 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.007490 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007217 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.008366 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.008912 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.008682 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.009273 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.008434 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.009329 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.010505 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.011380 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.015491 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.017305 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.013987 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018720 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.028387 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.015946 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.025375 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.015796 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012893 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008104 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.007295 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.008175 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.009729 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.011181 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.007235 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.007061 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008238 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.008070 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009439 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012357 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.018429 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011064 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.017094 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.009774 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008909 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.008264 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.009195 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.010132 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.011784 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011596 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013533 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008317 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.007826 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.020485 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.010860 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.010728 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.010869 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008578 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007706 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.012881 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017180 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.025526 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.014212 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021632 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.012726 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010298 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011207 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.016230 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010049 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014585 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.007490 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007217 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008887 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.008072 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007773 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.018654 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.196978 Printed all double excitations greater than 0.006927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8853 % Double Excitation Contribution (+/-): 0.7881 % / 2.3266 % ||T1||/||T2|| : 5.5773 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 | | -0.548866 | | 2 3 | 2 1 | 65 | | 0.364605 | | 3 2 | 1 1 | 33 | | 0.548862 | | 3 2 | 2 1 | 34 | | -0.364602 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011827 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013800 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009719 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012881 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.018702 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011201 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008269 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007507 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007871 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014813 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019543 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.029324 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.016481 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.026061 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.016174 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013210 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008289 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.017094 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.009691 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008868 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007809 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011224 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.011149 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.016145 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010057 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.008570 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.009117 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008891 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009487 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.008627 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.009556 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.010746 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.011625 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.015844 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.017687 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.008428 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.009371 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010340 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012026 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013223 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008813 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017634 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.021431 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.026169 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.011231 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.014560 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.019481 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.022109 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.011245 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.012970 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008924 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010497 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.007247 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.008097 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009628 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011052 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.007150 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008133 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007958 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.009304 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.012571 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014444 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.007315 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007125 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.008570 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.009117 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.008891 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.009487 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.008627 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.009556 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.010746 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.011626 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.015844 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.017687 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.014813 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019543 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.029324 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.016481 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.026062 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.016174 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013210 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008289 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.007247 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.008097 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.009628 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.011053 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.007150 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.008133 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007958 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009304 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012881 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.018702 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.011201 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017094 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.009691 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008868 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.008428 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.009372 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010340 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012026 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011827 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013800 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008813 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.007810 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.021431 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.011150 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.011231 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.011245 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.008924 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.007872 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.013223 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017634 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.026169 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.014560 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.022110 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.012970 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010497 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.011224 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.016145 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.010057 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014444 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.007316 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007126 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009719 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.008270 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007507 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.019481 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.196861 Printed all double excitations greater than 0.007059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6485 % Double Excitation Contribution (+/-): 0.9859 % / 2.3656 % ||T1||/||T2|| : 5.3700 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 | | 0.417345 | | 2 3 | 2 1 | 65 | | 0.515021 | | 3 2 | 1 1 | 33 | | 0.417573 | | 3 2 | 2 1 | 34 | | 0.515320 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008937 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010426 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | -0.007324 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.013653 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017320 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.026709 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.015068 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.009081 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.008640 | | 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | 0.007964 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011302 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015224 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.023148 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.012354 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.020093 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.013389 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.010000 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.024066 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.014828 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.012358 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007841 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.013237 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015609 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.021322 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.023964 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.013410 | | 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | 0.007421 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007477 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.007846 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.008589 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.007958 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.008434 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.012963 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.014200 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007806 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.009066 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010523 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.025050 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014464 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.020303 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.021209 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013791 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.010974 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.015615 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.017137 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.009682 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.011174 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007916 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | -0.007812 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.008447 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | 0.007808 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | -0.008690 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007643 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.008478 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.009866 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.010934 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.014389 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.016283 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.008110 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.009108 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.009732 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.011398 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.011158 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.013087 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.017445 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.020470 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.010061 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.011826 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.008164 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.009922 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.007473 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.007842 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.008585 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.007954 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.008430 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.012955 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.014192 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011296 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015216 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.023135 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.012348 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.020082 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.013382 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.009995 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | -0.007808 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.008442 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | 0.007803 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | -0.008685 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.007639 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.008473 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.009861 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.010928 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.014381 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.016274 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.008105 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.009102 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.009727 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.011391 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.011152 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.013079 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017309 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.026693 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.015059 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.024052 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.014820 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.012351 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007836 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007801 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.009061 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008932 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010420 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.025036 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.013230 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.020292 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.021309 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013783 | | 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | 0.007960 | | 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | 0.007417 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.009677 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.010056 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.008159 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010517 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014456 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.021198 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.010968 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.017128 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.011167 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.007911 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015600 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.023950 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.013402 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.020458 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.011819 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.009916 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.013645 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.009076 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.008635 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.015607 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.017434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.196620 Printed all double excitations greater than 0.007323 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= 0.302826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299621 8.153095 2 0.302907 8.242522 Converged root to diff. -0.000081 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.000656586154506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0929 % Double Excitation Contribution (+/-): 0.7277 % / 2.1795 % ||T1||/||T2|| : 5.7791 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 | | 0.538066 | | 2 3 | 2 1 | 65 | | -0.369691 | | 3 2 | 1 1 | 33 | | 0.538067 | | 3 2 | 2 1 | 34 | | -0.369690 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011537 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013475 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008613 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012056 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.018079 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010874 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007966 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007727 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007677 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.013548 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018223 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.027803 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.015631 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025099 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.015721 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012825 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008098 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016922 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.009731 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008863 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007516 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010873 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.010562 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.015850 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009843 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.008078 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.008654 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008394 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009012 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.008217 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.009112 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.010257 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.011152 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.015196 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.017025 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.008160 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.009096 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010032 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011685 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012374 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008018 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016612 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.019880 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.024872 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.010428 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.013859 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018346 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021332 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.010791 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.012652 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008511 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010229 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.007141 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.008033 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009559 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011018 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.007166 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006998 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008176 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.008029 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.009398 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.012037 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014402 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.007451 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007170 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.008078 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.008654 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.008394 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.009012 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.008217 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.009112 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.010257 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.011152 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.015196 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.017025 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.013548 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018223 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.027803 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.015631 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.025099 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.015721 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012825 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008098 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.007141 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.008033 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.009559 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.011018 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.007166 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006998 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008176 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.008029 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009398 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012056 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.018079 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010874 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016922 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.009731 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008863 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.008160 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.009096 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.010032 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.011685 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011537 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013475 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008018 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.007516 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.019880 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.010562 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.010428 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.010791 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008511 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007677 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.012374 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016612 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.024872 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.013859 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021332 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.012652 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010229 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010873 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.015850 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009843 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014402 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.007451 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007170 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008613 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.007966 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007727 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.018346 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9347 Printed all single excitations greater than 0.197071 Printed all double excitations greater than 0.006820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9769 % Double Excitation Contribution (+/-): 0.7621 % / 2.2610 % ||T1||/||T2|| : 5.6638 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 | | -0.549194 | | 2 3 | 2 1 | 65 | | 0.364633 | | 3 2 | 1 1 | 33 | | 0.549194 | | 3 2 | 2 1 | 34 | | -0.364633 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011770 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013744 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009520 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012623 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.018366 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011023 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008183 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007467 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007845 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014442 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019082 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.028752 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.016173 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025790 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.016102 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013146 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008286 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016924 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.009647 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008822 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007514 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010912 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.010849 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.015779 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009862 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.008282 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.008859 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008601 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009225 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.008408 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.009340 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.010499 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.011398 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.015549 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.017407 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.008325 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.009274 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010241 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011929 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012726 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008508 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017076 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.020824 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.025525 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.010928 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.014210 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.019173 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021811 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.011169 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.012899 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008857 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010428 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.007093 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.007956 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009457 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.010889 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.007080 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008070 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007915 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.009261 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.012386 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014262 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.007277 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007079 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.008282 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.008859 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.008601 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.009225 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.008408 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.009340 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.010499 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.011398 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.015549 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.017407 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.014442 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019082 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.028752 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.016173 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025790 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.016102 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013146 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008286 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.007093 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.007956 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.009457 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.010889 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.007080 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.008070 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007915 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009261 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012623 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.018366 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.011023 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016924 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.009647 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008822 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.008325 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.009274 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010241 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011929 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011770 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013744 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008508 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.007514 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.020824 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.010849 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.010928 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.011169 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.008857 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.007845 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.012726 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017076 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.025525 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.014210 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021811 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.012899 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010428 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010912 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.015779 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.009862 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014262 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.007277 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007079 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009520 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.008183 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007467 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.019173 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.196954 Printed all double excitations greater than 0.006955 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.299621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299617 8.153003 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.003946331839387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0962 % Double Excitation Contribution (+/-): 0.7267 % / 2.1771 % ||T1||/||T2|| : 5.7825 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 | | 0.538084 | | 2 3 | 2 1 | 65 | | -0.369690 | | 3 2 | 1 1 | 33 | | 0.538084 | | 3 2 | 2 1 | 34 | | -0.369689 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011533 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.013470 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008608 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012046 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.018066 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010867 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007967 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007729 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007675 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.013529 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018197 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.027772 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.015618 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025088 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.015717 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012823 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008099 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016919 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.009731 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008863 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.007510 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010865 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.010550 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.015841 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009838 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | -0.008068 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | 0.008644 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.008386 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.009001 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.008205 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.009100 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.010247 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.011142 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.015183 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.017011 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.008155 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.009091 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010027 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.011680 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.012357 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008005 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016593 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.019853 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.024847 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.010417 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.013848 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018333 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021320 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.010786 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.012647 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008509 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010227 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.007137 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.008029 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.009554 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011013 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.007164 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006996 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008174 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.008029 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.009397 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.012030 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014398 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.007451 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007170 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.008068 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.008644 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.008386 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.009001 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.008205 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.009100 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.010247 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.011142 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.015183 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.017011 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.013529 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018197 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.027772 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.015618 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.025088 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.015717 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012823 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008099 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.007137 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.008029 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.009554 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.011013 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.007164 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006996 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008174 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.008029 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009397 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012046 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.018066 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010867 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016919 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.009731 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008863 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.008155 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.009091 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.010027 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.011680 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011533 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013470 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008005 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.007510 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.019853 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.010550 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.010417 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.010786 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008509 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007675 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.012357 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016593 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.024847 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.013848 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021320 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.012647 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010227 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010865 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.015841 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009838 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014398 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.007451 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007170 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008608 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.007967 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007729 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.018333 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.012030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9347 Printed all single excitations greater than 0.197075 Printed all double excitations greater than 0.006816 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9905779197 Total MP2 energy: -107.2981512416 Total CC2 energy: -107.3024004676 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2195305 | 5.97373 | 48181.368 | 91.76 | | ^1A1 | 2 | 0.2701385 | 7.35084 | 59288.549 | 92.02 | | ^1A1 | 3 | 0.2751024 | 7.48592 | 60377.998 | 90.91 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2184984 | 5.94564 | 47954.850 | 96.74 | | ^3A1 | 2 | 0.2659264 | 7.23623 | 58364.109 | 97.26 | | ^3A1 | 3 | 0.2690834 | 7.32213 | 59056.976 | 97.11 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2069707 | 5.63196 | 45424.822 | 91.62 | | ^1B1 | 2 | 0.2835602 | 7.71607 | 62234.279 | 91.88 | | ^1B1 | 3 | 0.2868306 | 7.80506 | 62952.047 | 91.85 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2065140 | 5.61953 | 45324.589 | 96.92 | | ^3B1 | 2 | 0.2826754 | 7.69199 | 62040.077 | 96.88 | | ^3B1 | 3 | 0.2847924 | 7.74960 | 62504.708 | 96.98 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2069707 | 5.63196 | 45424.822 | 91.62 | | ^1B2 | 2 | 0.2835602 | 7.71607 | 62234.279 | 91.88 | | ^1B2 | 3 | 0.2868306 | 7.80506 | 62952.047 | 91.85 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2065140 | 5.61953 | 45324.589 | 96.92 | | ^3B2 | 2 | 0.2826754 | 7.69199 | 62040.077 | 96.88 | | ^3B2 | 3 | 0.2847924 | 7.74960 | 62504.708 | 96.98 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2701387 | 7.35085 | 59288.584 | 91.70 | | ^1A2 | 2 | 0.2713623 | 7.38414 | 59557.139 | 91.95 | | ^1A2 | 3 | 0.3364695 | 9.15580 | 73846.519 | 91.39 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2690818 | 7.32209 | 59056.625 | 97.11 | | ^3A2 | 2 | 0.2711311 | 7.37785 | 59506.399 | 96.98 | | ^3A2 | 3 | 0.3361215 | 9.14633 | 73770.142 | 96.73 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0828700021 2 ^1A1 -107.0322619608 3 ^1A1 -107.0272980637 1 ^3A1 -107.0839020930 2 ^3A1 -107.0364740194 3 ^3A1 -107.0333170852 1 ^1B1 -107.0954297481 2 ^1B1 -107.0188402262 3 ^1B1 -107.0155698338 1 ^3B1 -107.0958864415 2 ^3B1 -107.0197250730 3 ^3B1 -107.0176080598 1 ^1B2 -107.0954297481 2 ^1B2 -107.0188402262 3 ^1B2 -107.0155698338 1 ^3B2 -107.0958864415 2 ^3B2 -107.0197250730 3 ^3B2 -107.0176080598 1 ^1A2 -107.0322617989 2 ^1A2 -107.0310381731 3 ^1A2 -106.9659309662 1 ^3A2 -107.0333186848 2 ^3A2 -107.0312693629 3 ^3A2 -106.9662789670 Total SCF energy: -106.9905779197 Total RSTAR energy: -107.3024004676 Total CCSD energy: -107.2929015444 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2606892 | 7.09371 | 57214.659 | 95.30 | | ^1A1 | 2 | 0.3033613 | 8.25488 | 66580.110 | 95.17 | | ^1A1 | 3 | 0.3185556 | 8.66834 | 69914.877 | 95.03 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2578307 | 7.01593 | 56587.295 | 98.36 | | ^3A1 | 2 | 0.2950375 | 8.02838 | 64753.250 | 98.56 | | ^3A1 | 3 | 0.3003598 | 8.17320 | 65921.348 | 98.47 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2438548 | 6.63563 | 53519.938 | 95.09 | | ^1B1 | 2 | 0.3212022 | 8.74036 | 70495.741 | 95.32 | | ^1B1 | 3 | 0.3230307 | 8.79011 | 70897.042 | 95.22 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2413824 | 6.56835 | 52977.310 | 98.38 | | ^3B1 | 2 | 0.3188561 | 8.67652 | 69980.827 | 98.42 | | ^3B1 | 3 | 0.3193646 | 8.69035 | 70092.422 | 98.42 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2438548 | 6.63563 | 53519.938 | 95.09 | | ^1B2 | 2 | 0.3212022 | 8.74036 | 70495.741 | 95.32 | | ^1B2 | 3 | 0.3230307 | 8.79011 | 70897.042 | 95.22 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2413824 | 6.56835 | 52977.310 | 98.38 | | ^3B2 | 2 | 0.3188561 | 8.67652 | 69980.827 | 98.42 | | ^3B2 | 3 | 0.3193646 | 8.69035 | 70092.422 | 98.42 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3033625 | 8.25491 | 66580.365 | 95.03 | | ^1A2 | 2 | 0.3046333 | 8.28949 | 66859.286 | 95.26 | | ^1A2 | 3 | 0.3772076 | 10.26434 | 82787.498 | 95.20 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3003584 | 8.17317 | 65921.054 | 98.47 | | ^3A2 | 2 | 0.3042415 | 8.27883 | 66773.284 | 98.40 | | ^3A2 | 3 | 0.3764366 | 10.24336 | 82618.277 | 98.38 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0322123760 2 ^1A1 -106.9895402409 3 ^1A1 -106.9743459225 1 ^3A1 -107.0350708567 2 ^3A1 -106.9978640247 3 ^3A1 -106.9925417816 1 ^1B1 -107.0490467632 2 ^1B1 -106.9716993138 3 ^1B1 -106.9698708475 1 ^3B1 -107.0515191573 2 ^3B1 -106.9740454311 3 ^3B1 -106.9735369698 1 ^1B2 -107.0490467632 2 ^1B2 -106.9716993138 3 ^1B2 -106.9698708475 1 ^3B2 -107.0515191573 2 ^3B2 -106.9740454311 3 ^3B2 -106.9735369698 1 ^1A2 -106.9895390758 2 ^1A2 -106.9882682212 3 ^1A2 -106.9156939443 1 ^3A2 -106.9925431193 2 ^3A2 -106.9886600742 3 ^3A2 -106.9164649750 Total SCF energy: -106.9905779197 Total RSTAR energy: -107.2929015444 Total CC3 energy: -107.3035637059 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2560052 | 6.96626 | 56186.648 | 90.84 | | ^1A1 | 2 | 0.3017652 | 8.21145 | 66229.806 | 91.54 | | ^1A1 | 3 | 0.3134686 | 8.52991 | 68798.404 | 90.03 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2540109 | 6.91199 | 55748.944 | 96.44 | | ^3A1 | 2 | 0.2952172 | 8.03327 | 64792.690 | 97.26 | | ^3A1 | 3 | 0.2996117 | 8.15285 | 65757.162 | 97.10 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2407703 | 6.55169 | 52842.965 | 90.93 | | ^1B1 | 2 | 0.3181466 | 8.65721 | 69825.102 | 91.23 | | ^1B1 | 3 | 0.3211619 | 8.73926 | 70486.899 | 91.24 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2391852 | 6.50856 | 52495.076 | 96.74 | | ^3B1 | 2 | 0.3165117 | 8.61272 | 69466.289 | 96.77 | | ^3B1 | 3 | 0.3181215 | 8.65653 | 69819.594 | 96.86 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2407703 | 6.55169 | 52842.965 | 90.93 | | ^1B2 | 2 | 0.3181466 | 8.65721 | 69825.102 | 91.23 | | ^1B2 | 3 | 0.3211619 | 8.73926 | 70486.899 | 91.24 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2391852 | 6.50856 | 52495.076 | 96.74 | | ^3B2 | 2 | 0.3165117 | 8.61272 | 69466.289 | 96.77 | | ^3B2 | 3 | 0.3181215 | 8.65653 | 69819.594 | 96.86 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3017647 | 8.21143 | 66229.688 | 91.23 | | ^1A2 | 2 | 0.3030944 | 8.24762 | 66521.523 | 91.42 | | ^1A2 | 3 | 0.3750379 | 10.20530 | 82311.305 | 90.97 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2996174 | 8.15300 | 65758.412 | 97.10 | | ^3A2 | 2 | 0.3029071 | 8.24252 | 66480.428 | 96.98 | | ^3A2 | 3 | 0.3744905 | 10.19040 | 82191.154 | 96.65 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0475585002 2 ^1A1 -107.0017985032 3 ^1A1 -106.9900951113 1 ^3A1 -107.0495528244 2 ^3A1 -107.0083464841 3 ^3A1 -107.0039520285 1 ^1B1 -107.0627934385 2 ^1B1 -106.9854171292 3 ^1B1 -106.9824017612 1 ^3B1 -107.0643785397 2 ^3B1 -106.9870520035 3 ^3B1 -106.9854422256 1 ^1B2 -107.0627934385 2 ^1B2 -106.9854171292 3 ^1B2 -106.9824017612 1 ^3B2 -107.0643785397 2 ^3B2 -106.9870520035 3 ^3B2 -106.9854422256 1 ^1A2 -107.0017990407 2 ^1A2 -107.0004693439 3 ^1A2 -106.9285258015 1 ^3A2 -107.0039463318 2 ^3A2 -107.0006565862 3 ^3A2 -106.9290732478 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 24313.564 6136.912 Date and time (Linux) : Wed Jan 22 23:47:19 2020 Host name : nazare072.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 hours 45 minutes 21 seconds Total wall time used in DALTON: 1 hour 42 minutes 19 seconds Date and time (Linux) : Wed Jan 22 23:47:19 2020 Host name : nazare072.cluster