************************************************************************ *************** 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 22:21:35 2020 Host name : nazare078.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.600 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: 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 0.70121192 Isotope 1 3 : 0.00000000 0.00000000 -1.89878808 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 12.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.8987880793 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7012119207 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 : 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 9.699336 0.000000 1.000000 0.000000 IC 9.699336 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 52104.50 MHz ( 1.738019 cm-1) @ Nuclear repulsion energy : 10.384615384615 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 0.61454305 1.56201252 5.21031294 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 4.22 seconds Total CPU time used in HERMIT: 4.51 seconds Total wall time used in HERMIT: 1.14 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 -26.383190 -2.527513 -1.585486 -0.706308 -0.180876 -0.105827 Huckel EWMO eigenvalues for symmetry : 2 -0.737886 -0.122114 Huckel EWMO eigenvalues for symmetry : 3 -0.737886 -0.122114 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 22:21:36 2020 Host name : nazare078.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 -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 -106.861455691 1.87D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.973075 @ MULPOP Li 0.91; F -0.91; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.954053959 8.44D-01 -9.26D-02 4 1 1 0 Virial theorem: -V/T = 2.010900 @ MULPOP Li 0.53; F -0.53; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.976258284 1.06D-01 -2.22D-02 4 1 1 0 Virial theorem: -V/T = 1.996765 @ MULPOP Li 0.52; F -0.52; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.977291951 2.17D-02 -1.03D-03 4 1 1 0 Virial theorem: -V/T = 1.997685 @ MULPOP Li 0.49; F -0.49; ----------------------------------------------------------------------------- @ 5 -106.977388158 4.68D-03 -9.62D-05 4 1 1 0 Virial theorem: -V/T = 1.997715 @ MULPOP Li 0.49; F -0.49; ----------------------------------------------------------------------------- @ 6 -106.977393851 1.14D-03 -5.69D-06 4 1 1 0 Virial theorem: -V/T = 1.997726 @ MULPOP Li 0.49; F -0.49; ----------------------------------------------------------------------------- @ 7 -106.977394173 1.97D-04 -3.23D-07 4 1 1 0 Virial theorem: -V/T = 1.997729 @ MULPOP Li 0.49; F -0.49; ----------------------------------------------------------------------------- @ 8 -106.977394179 2.90D-05 -5.43D-09 4 1 1 0 Virial theorem: -V/T = 1.997729 @ MULPOP Li 0.49; F -0.49; ----------------------------------------------------------------------------- @ 9 -106.977394179 3.34D-06 -1.05D-10 4 1 1 0 Virial theorem: -V/T = 1.997729 @ MULPOP Li 0.49; F -0.49; ----------------------------------------------------------------------------- @ 10 -106.977394179 8.20D-07 -1.53D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.977394178818 8.20D-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 -26.11937095 -2.40545061 -1.39929133 -0.52154398 -0.00285195 0.05001560 0.05728556 0.13637709 0.16960840 0.18604880 0.22376168 0.35039752 0.42857602 0.46171868 0.46381592 0.50842832 0.63131565 0.73180391 0.80109001 0.89851070 1.00120074 1.15508175 1.22059132 1.25000427 2 B1 -0.49819954 0.03320586 0.11244624 0.19992334 0.30129313 0.46245286 0.49215042 0.59034957 0.66574407 0.93236372 1.06549068 1.25121110 1.35854433 1.36506315 1.47595287 1.54510490 1.94426602 2.49775953 3.01799126 4.35861518 4.76276511 3 B2 -0.49819954 0.03320586 0.11244624 0.19992334 0.30129313 0.46245286 0.49215042 0.59034957 0.66574407 0.93236372 1.06549068 1.25121110 1.35854433 1.36506315 1.47595287 1.54510490 1.94426602 2.49775953 3.01799126 4.35861518 4.76276511 4 A2 0.16960840 0.46171868 0.50842832 1.00120074 1.22059132 1.25000427 1.33802226 1.98921397 2.25209125 4.84059159 5.82673871 12.11052996 12.11414067 15.21499789 15.53894481 31.80988628 E(LUMO) : -0.00285195 au (symmetry 1) - E(HOMO) : -0.49819954 au (symmetry 3) ------------------------------------------ gap : 0.49534759 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.377 0.895 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.977394178818 @ Nuclear repulsion: 10.384615384615 @ Electronic energy: -117.362009563433 @ Final gradient norm: 0.000000819650 Date and time (Linux) : Wed Jan 22 22:21:37 2020 Host name : nazare078.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 1.0008 -0.0751 -0.0278 -0.0047 0.0287 0.0536 2 Li :s 0.0001 0.0202 0.0725 0.1702 -0.1086 0.0773 -0.0417 3 Li :s 0.0002 0.0376 0.0862 0.1966 -9.5411 11.6434 35.8625 4 Li :s 0.0003 -0.0175 0.0075 -0.0882 16.9906 -20.7648 -63.8842 5 Li :s -0.0000 0.0008 -0.0001 0.0040 -2.5243 2.4727 6.3553 6 Li :pz -0.0000 -0.0222 0.0443 0.1036 0.0224 -0.0005 0.0341 7 Li :pz 0.0002 0.0117 -0.0065 0.0639 0.1103 -0.1186 0.0028 8 Li :pz -0.0000 0.0023 0.0024 -0.0225 0.0176 -0.9450 0.8728 9 Li :pz 0.0000 -0.0006 -0.0004 0.0004 0.4468 1.3580 -0.6164 10 Li :dxx 0.0000 -0.0010 -0.0034 -0.0091 0.0306 0.0220 -0.0745 11 Li :dyy 0.0000 -0.0010 -0.0034 -0.0091 0.0306 0.0220 -0.0745 12 Li :dzz -0.0001 -0.0057 0.0110 0.0207 -0.0058 -0.1795 -0.0336 13 Li :dxx -0.0001 -0.0070 -0.0149 -0.0235 -0.1506 -0.0525 0.3648 14 Li :dyy -0.0001 -0.0070 -0.0149 -0.0235 -0.1506 -0.0525 0.3648 15 Li :dzz 0.0001 -0.0078 -0.0144 -0.0059 -0.0048 0.5489 0.2918 16 Li :dxx -0.0000 0.0019 -0.0024 0.0112 -1.8415 2.3580 7.0016 17 Li :dyy -0.0000 0.0019 -0.0024 0.0112 -1.8415 2.3580 7.0016 18 Li :dzz -0.0001 0.0024 0.0004 -0.0103 -1.9068 2.1233 6.9696 19 Li :fxxz 0.0000 -0.0005 0.0021 -0.0053 0.0009 0.0184 -0.0033 20 Li :fyyz 0.0000 -0.0005 0.0021 -0.0053 0.0009 0.0184 -0.0033 21 Li :fzzz -0.0000 -0.0027 0.0086 0.0096 -0.0039 -0.0272 0.0189 22 Li :fxxz -0.0000 -0.0014 0.0010 -0.0005 0.0045 0.0587 -0.0266 23 Li :fyyz -0.0000 -0.0014 0.0010 -0.0005 0.0045 0.0587 -0.0266 24 Li :fzzz 0.0000 -0.0011 0.0024 -0.0059 0.0081 0.0742 -0.0390 25 Li :g500 0.0000 0.0004 0.0004 0.0006 0.0071 0.0102 -0.0130 26 Li :g500 0.0000 0.0007 0.0008 0.0012 0.0141 0.0205 -0.0260 27 Li :g500 0.0000 0.0007 0.0011 -0.0004 0.0040 -0.0248 -0.0230 28 Li :g500 0.0000 0.0004 0.0004 0.0006 0.0071 0.0102 -0.0130 29 Li :g500 0.0000 0.0007 0.0011 -0.0004 0.0040 -0.0248 -0.0230 30 Li :g500 -0.0000 0.0000 0.0023 0.0013 -0.0042 -0.0439 -0.0054 31 F :s 1.0018 -0.0010 -0.0083 0.0010 -0.0008 -0.0029 0.0024 32 F :s 0.0072 0.0504 0.9381 -0.0572 0.0201 -0.0517 0.0298 33 F :s 0.0002 -0.0013 0.0057 -0.0126 0.0111 0.0375 -0.0316 34 F :s -0.0025 -0.0001 -0.0094 0.0048 0.0224 0.0442 -0.0413 35 F :s -0.0039 0.0145 -0.0491 -0.0852 -0.0908 -0.0268 0.1609 36 F :pz -0.0015 -0.0296 -0.0392 -0.9439 -0.0082 -0.0189 -0.0129 37 F :pz 0.0008 0.0031 0.0031 -0.0032 0.0097 0.0636 -0.0354 38 F :pz 0.0006 -0.0115 -0.0068 0.0615 -0.0435 -0.2746 0.1531 39 F :pz 0.0005 -0.0003 0.0139 -0.0247 0.0244 -0.0135 -0.0269 46 F :dxx 0.0003 -0.0008 0.0050 -0.0080 0.0115 0.0352 -0.0312 47 F :dyy 0.0003 -0.0008 0.0050 -0.0080 0.0115 0.0352 -0.0312 48 F :dzz 0.0003 0.0027 0.0114 0.0011 0.0112 0.0423 -0.0303 52 F :fxxz -0.0000 0.0013 0.0008 -0.0055 0.0045 0.0268 -0.0148 53 F :fyyz -0.0000 0.0013 0.0008 -0.0055 0.0045 0.0268 -0.0148 54 F :fzzz -0.0000 0.0006 -0.0006 -0.0079 0.0043 0.0267 -0.0154 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0577 0.0000 -0.0577 -0.0117 -0.0805 -0.0717 0.0000 2 Li :s -0.0931 0.0000 -0.2734 -0.1022 -0.0299 0.0824 0.0000 3 Li :s -27.3554 -0.0000 -60.9431 1.4512 -48.5508 -41.9787 0.0000 4 Li :s 49.6975 0.0000 103.6556 0.9594 87.7652 78.2424 -0.0000 5 Li :s -3.6887 -0.0000 -6.6668 0.1429 -4.4166 -3.6417 0.0000 6 Li :pz -0.0022 0.0000 0.0488 -0.0146 -0.0895 -0.0117 0.0000 7 Li :pz 1.5723 0.0000 -0.4008 3.2944 2.7471 4.0578 -0.0000 8 Li :pz 1.7390 -0.0000 -0.9937 -2.2061 1.7160 -0.8552 0.0000 9 Li :pz -0.9009 0.0000 0.4002 0.8016 -0.5230 0.2514 0.0000 10 Li :dxx 0.1532 0.4081 0.0049 0.2706 0.0929 -0.3820 -0.8484 11 Li :dyy 0.1532 -0.4081 0.0049 0.2706 0.0929 -0.3820 0.8484 12 Li :dzz 0.0702 -0.0000 0.0225 -0.2697 0.0426 0.7639 0.0000 13 Li :dxx -0.9242 -1.8324 -0.0019 -1.4666 -0.9660 1.4251 3.9160 14 Li :dyy -0.9242 1.8324 -0.0019 -1.4666 -0.9660 1.4251 -3.9160 15 Li :dzz 0.5871 0.0000 -0.7717 1.9534 1.8101 -2.0739 -0.0000 16 Li :dxx -5.3728 0.9089 -12.1986 0.2094 -10.6339 -10.2123 -0.8279 17 Li :dyy -5.3728 -0.9089 -12.1986 0.2094 -10.6339 -10.2123 0.8279 18 Li :dzz -6.2924 -0.0000 -11.7380 -1.1659 -11.4053 -9.3899 0.0000 19 Li :fxxz -0.0739 0.0141 0.0343 -0.0495 -0.1437 -0.0375 0.0821 20 Li :fyyz -0.0739 -0.0141 0.0343 -0.0495 -0.1437 -0.0375 -0.0821 21 Li :fzzz 0.0534 0.0000 -0.0512 -0.0219 0.1183 0.0433 0.0000 22 Li :fxxz -0.2409 -0.0422 0.1575 -0.1951 -0.4932 -0.4735 -0.2975 23 Li :fyyz -0.2409 0.0422 0.1575 -0.1951 -0.4932 -0.4735 0.2975 24 Li :fzzz -0.1988 -0.0000 0.1373 0.0774 -0.4268 0.1505 -0.0000 25 Li :g500 0.0469 0.1394 -0.0180 0.0891 0.0318 -0.1473 -0.2961 26 Li :g500 0.0938 -0.0000 -0.0361 0.1781 0.0637 -0.2946 0.0000 27 Li :g500 0.0004 0.1395 0.0132 -0.0184 -0.0943 0.0583 -0.2898 28 Li :g500 0.0469 -0.1394 -0.0180 0.0891 0.0318 -0.1473 0.2961 29 Li :g500 0.0004 -0.1395 0.0132 -0.0184 -0.0943 0.0583 0.2898 30 Li :g500 -0.0220 -0.0000 0.0126 -0.0911 -0.0767 0.2591 0.0000 31 F :s -0.0015 -0.0000 -0.0022 -0.0180 -0.0014 -0.0252 0.0000 32 F :s -0.0730 -0.0000 0.0056 0.0500 0.1176 -0.1570 0.0000 33 F :s 0.0122 -0.0000 0.0309 0.2541 0.0302 0.3150 0.0000 34 F :s 0.1580 0.0000 -0.0172 0.6175 0.3268 0.7191 -0.0000 35 F :s -1.8779 -0.0000 0.6992 -4.3986 -3.6325 -6.6087 0.0000 36 F :pz 0.0428 0.0000 -0.0618 0.0990 -0.0514 0.0410 -0.0000 37 F :pz -0.1099 -0.0000 0.0867 0.1239 -0.2109 0.0046 0.0000 38 F :pz 0.4479 0.0000 -0.3646 -0.5664 0.8723 -0.0241 -0.0000 39 F :pz 0.4951 0.0000 -0.2076 1.0956 0.9702 1.2444 -0.0000 43 F :dxx 0.0023 0.0002 0.0017 0.0196 0.0040 0.0229 -0.0001 44 F :dyy 0.0023 -0.0002 0.0017 0.0196 0.0040 0.0229 0.0001 45 F :dzz -0.0018 -0.0000 0.0035 0.0170 -0.0017 0.0242 -0.0000 46 F :dxx 0.0487 0.0013 0.0155 0.2940 0.0929 0.3446 0.0019 47 F :dyy 0.0487 -0.0013 0.0155 0.2940 0.0929 0.3446 -0.0019 48 F :dzz -0.0029 -0.0000 0.0353 0.2652 0.0047 0.3520 0.0000 52 F :fxxz -0.0414 0.0003 0.0347 0.0582 -0.0796 -0.0001 0.0025 53 F :fyyz -0.0414 -0.0003 0.0347 0.0582 -0.0796 -0.0001 -0.0025 54 F :fzzz -0.0396 -0.0000 0.0341 0.0597 -0.0783 0.0023 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.0415 -0.0078 -0.0532 0.0068 0.0952 -0.0105 -0.0000 2 Li :px -0.0490 -0.1655 0.3718 -0.2652 1.6129 -0.0742 0.0000 3 Li :px -0.0285 0.6056 -2.1591 1.1109 -2.5709 0.1504 -0.0000 4 Li :px 0.0038 -1.3179 1.2499 -0.4370 0.8676 -0.0474 -0.0000 5 Li :dxz -0.0247 0.1010 0.2115 0.8895 0.3968 1.0897 -0.0000 6 Li :dxz 0.0037 -0.4283 -0.9209 -3.9688 -1.9652 -5.0310 0.0000 7 Li :dxz -0.0275 0.2182 0.5939 1.7803 0.5426 1.1920 -0.0000 8 Li :fxxx 0.0011 0.0098 -0.0309 0.0060 -0.0770 0.0672 -0.0825 9 Li :fxyy 0.0011 0.0098 -0.0309 0.0060 -0.0770 0.0672 0.2475 10 Li :fxzz -0.0082 0.0138 -0.0317 0.0704 -0.0744 -0.1972 -0.0000 11 Li :fxxx 0.0007 -0.0260 0.0715 -0.0227 0.2073 -0.1829 0.2634 12 Li :fxyy 0.0007 -0.0260 0.0715 -0.0227 0.2073 -0.1829 -0.7901 13 Li :fxzz -0.0020 -0.0280 0.0652 -0.1718 0.1789 0.7758 -0.0000 14 Li :g500 -0.0001 0.0330 0.0713 0.2997 0.1438 0.3977 -0.0068 15 Li :g500 -0.0001 0.0330 0.0713 0.2997 0.1438 0.3977 0.0205 16 Li :g500 -0.0025 0.0341 0.0701 0.3038 0.1420 0.4021 -0.0000 17 F :px -0.9134 0.0561 0.1001 -0.1668 -0.1475 0.0399 -0.0000 18 F :px 0.0068 0.0060 -0.0039 0.0286 -0.0165 -0.1135 0.0000 19 F :px 0.0067 -0.0268 0.0171 -0.1052 0.0772 0.4708 -0.0000 20 F :px -0.0432 0.0152 0.0210 -0.0011 -0.0773 -0.5297 -0.0000 23 F :dxz 0.0117 0.0035 -0.0024 0.0291 -0.0165 -0.0373 0.0000 27 F :fxxx -0.0012 0.0026 -0.0017 0.0092 -0.0083 -0.0475 0.0005 28 F :fxyy -0.0012 0.0026 -0.0017 0.0092 -0.0083 -0.0475 -0.0016 29 F :fxzz -0.0037 0.0030 -0.0012 0.0095 -0.0074 -0.0365 -0.0000 Orbital 8 9 10 11 1 Li :px -0.0125 -0.3368 0.0121 0.0828 2 Li :px -0.9814 -0.0804 -1.9907 -1.0247 3 Li :px 0.6304 -2.2667 0.1242 0.0849 4 Li :px -0.1627 0.6138 -0.0236 -0.0129 5 Li :dxz 1.8579 0.3516 -1.3546 2.5524 6 Li :dxz -8.6045 -1.5125 3.1806 -10.7221 7 Li :dxz 1.2470 0.1639 -0.8629 1.0272 8 Li :fxxx -0.0353 -0.1746 0.0613 0.0930 9 Li :fxyy -0.0353 -0.1746 0.0613 0.0930 10 Li :fxzz 0.2762 -0.1830 -0.1933 -0.4538 11 Li :fxxx 0.1117 0.5078 0.1546 0.0195 12 Li :fxyy 0.1117 0.5078 0.1546 0.0195 13 Li :fxzz -0.9824 0.3498 -0.6596 -0.1891 14 Li :g500 0.6146 0.1214 -0.4352 0.9209 15 Li :g500 0.6146 0.1214 -0.4352 0.9209 16 Li :g500 0.6129 0.1070 -0.5288 0.8853 17 F :px 0.3083 0.0776 -0.2217 -0.3404 18 F :px 0.3294 0.0156 0.6664 0.5526 19 F :px -1.3961 -0.0699 -3.0019 -2.4943 20 F :px 1.6456 0.3572 4.1428 2.7140 22 F :dxz 0.0064 0.0024 -0.0036 -0.0173 23 F :dxz 0.0493 -0.0183 -0.1405 -0.1742 24 F :fxxx 0.0041 0.0004 0.0122 0.0105 25 F :fxyy 0.0041 0.0004 0.0122 0.0105 26 F :fxzz 0.0048 0.0003 0.0122 0.0075 27 F :fxxx 0.1387 0.0081 0.3038 0.2469 28 F :fxyy 0.1387 0.0081 0.3038 0.2469 29 F :fxzz 0.1369 0.0060 0.3033 0.2655 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.0415 -0.0078 -0.0532 0.0068 0.0952 -0.0105 0.0000 2 Li :py -0.0490 -0.1655 0.3718 -0.2652 1.6129 -0.0742 -0.0000 3 Li :py -0.0285 0.6056 -2.1591 1.1109 -2.5709 0.1504 0.0000 4 Li :py 0.0038 -1.3179 1.2499 -0.4370 0.8676 -0.0474 0.0000 5 Li :dyz -0.0247 0.1010 0.2115 0.8895 0.3968 1.0897 0.0000 6 Li :dyz 0.0037 -0.4283 -0.9209 -3.9688 -1.9652 -5.0310 -0.0000 7 Li :dyz -0.0275 0.2182 0.5939 1.7803 0.5426 1.1920 0.0000 8 Li :fxxy 0.0011 0.0098 -0.0309 0.0060 -0.0770 0.0672 0.2475 9 Li :fyyy 0.0011 0.0098 -0.0309 0.0060 -0.0770 0.0672 -0.0825 10 Li :fyzz -0.0082 0.0138 -0.0317 0.0704 -0.0744 -0.1972 0.0000 11 Li :fxxy 0.0007 -0.0260 0.0715 -0.0227 0.2073 -0.1829 -0.7901 12 Li :fyyy 0.0007 -0.0260 0.0715 -0.0227 0.2073 -0.1829 0.2634 13 Li :fyzz -0.0020 -0.0280 0.0652 -0.1718 0.1789 0.7758 0.0000 14 Li :g500 -0.0001 0.0330 0.0713 0.2997 0.1438 0.3977 0.0205 15 Li :g500 -0.0001 0.0330 0.0713 0.2997 0.1438 0.3977 -0.0068 16 Li :g500 -0.0025 0.0341 0.0701 0.3038 0.1420 0.4021 0.0000 17 F :py -0.9134 0.0561 0.1001 -0.1668 -0.1475 0.0399 -0.0000 18 F :py 0.0068 0.0060 -0.0039 0.0286 -0.0165 -0.1135 0.0000 19 F :py 0.0067 -0.0268 0.0171 -0.1052 0.0772 0.4708 -0.0000 20 F :py -0.0432 0.0152 0.0210 -0.0011 -0.0773 -0.5297 0.0000 23 F :dyz 0.0117 0.0035 -0.0024 0.0291 -0.0165 -0.0373 0.0000 27 F :fxxy -0.0012 0.0026 -0.0017 0.0092 -0.0083 -0.0475 -0.0016 28 F :fyyy -0.0012 0.0026 -0.0017 0.0092 -0.0083 -0.0475 0.0005 29 F :fyzz -0.0037 0.0030 -0.0012 0.0095 -0.0074 -0.0365 0.0000 Orbital 8 9 10 11 1 Li :py -0.0125 -0.3368 0.0121 0.0828 2 Li :py -0.9814 -0.0804 -1.9907 -1.0247 3 Li :py 0.6304 -2.2667 0.1242 0.0849 4 Li :py -0.1627 0.6138 -0.0236 -0.0129 5 Li :dyz 1.8579 0.3516 -1.3546 2.5524 6 Li :dyz -8.6045 -1.5125 3.1806 -10.7221 7 Li :dyz 1.2470 0.1639 -0.8629 1.0272 8 Li :fxxy -0.0353 -0.1746 0.0613 0.0930 9 Li :fyyy -0.0353 -0.1746 0.0613 0.0930 10 Li :fyzz 0.2762 -0.1830 -0.1933 -0.4538 11 Li :fxxy 0.1117 0.5078 0.1546 0.0195 12 Li :fyyy 0.1117 0.5078 0.1546 0.0195 13 Li :fyzz -0.9824 0.3498 -0.6596 -0.1891 14 Li :g500 0.6146 0.1214 -0.4352 0.9209 15 Li :g500 0.6146 0.1214 -0.4352 0.9209 16 Li :g500 0.6129 0.1070 -0.5288 0.8853 17 F :py 0.3083 0.0776 -0.2217 -0.3404 18 F :py 0.3294 0.0156 0.6664 0.5526 19 F :py -1.3961 -0.0699 -3.0019 -2.4943 20 F :py 1.6456 0.3572 4.1428 2.7140 22 F :dyz 0.0064 0.0024 -0.0036 -0.0173 23 F :dyz 0.0493 -0.0183 -0.1405 -0.1742 24 F :fxxy 0.0041 0.0004 0.0122 0.0105 25 F :fyyy 0.0041 0.0004 0.0122 0.0105 26 F :fyzz 0.0048 0.0003 0.0122 0.0075 27 F :fxxy 0.1387 0.0081 0.3038 0.2469 28 F :fyyy 0.1387 0.0081 0.3038 0.2469 29 F :fyzz 0.1369 0.0060 0.3033 0.2655 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.8162 -1.6967 -0.8131 -3.0865 0.1019 0.0000 0.1929 2 Li :dxy -3.6647 7.8319 3.8138 11.5204 -0.4525 -0.0000 -0.6867 3 Li :dxy 1.8178 -1.6557 -0.7420 -1.4402 0.0546 -0.0000 0.0736 4 Li :fxyz 0.0282 0.1641 -0.3733 0.1228 0.0111 0.0000 1.5677 5 Li :fxyz -0.0843 -0.5949 1.1376 -0.0627 -0.0630 -0.0000 -1.0303 6 Li :g500 0.2788 -0.5922 -0.2809 -1.0736 0.1553 -0.2887 0.0647 7 Li :g500 0.2788 -0.5922 -0.2809 -1.0736 0.1553 0.2887 0.0647 8 Li :g500 0.2791 -0.5797 -0.3149 -1.1002 -0.6375 0.0000 0.0660 9 F :dxy 0.0004 0.0005 0.0011 -0.0019 -0.0105 -0.0000 0.0070 11 F :dxy 0.0025 0.0037 0.0289 -0.0054 0.0964 0.0000 0.0618 13 F :fxyz 0.0005 0.0049 -0.0127 0.0032 -0.0381 -0.0000 0.0225 Orbital 8 9 10 1 Li :dxy 0.8224 -0.2601 0.1871 2 Li :dxy -9.8902 0.2071 0.0580 3 Li :dxy 0.9536 -0.0041 0.0022 4 Li :fxyz 0.0409 -0.7320 0.3411 5 Li :fxyz -0.0040 0.1311 -0.2077 6 Li :g500 1.0903 0.0275 -0.0266 7 Li :g500 1.0903 0.0275 -0.0266 8 Li :g500 1.1190 -0.4533 0.0517 9 F :dxy 0.0001 -0.0015 -0.0373 10 F :dxy -0.0080 0.1465 -0.0291 11 F :dxy -0.0756 1.4294 -0.0306 12 F :fxyz 0.0003 0.0005 -0.0919 13 F :fxyz 0.0053 0.0081 1.0522 14 F :g500 0.0015 -0.0305 -0.0250 15 F :g500 0.0015 -0.0305 -0.0250 16 F :g500 0.0017 -0.0296 -0.0268 Total CPU time used in SIRIUS : 2.47 seconds Total wall time used in SIRIUS : 0.92 seconds Date and time (Linux) : Wed Jan 22 22:21:37 2020 Host name : nazare078.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster MP2 energy : -107.3483377209449259 Iter. 1: Coupled cluster CC2 energy : -107.3482123700051716 Iter. 2: Coupled cluster CC2 energy : -107.3513200725933245 Iter. 3: Coupled cluster CC2 energy : -107.3523203513108228 Iter. 4: Coupled cluster CC2 energy : -107.3521724331154843 Iter. 5: Coupled cluster CC2 energy : -107.3521569714085757 Iter. 6: Coupled cluster CC2 energy : -107.3521801095977395 Iter. 7: Coupled cluster CC2 energy : -107.3521832518178201 Iter. 8: Coupled cluster CC2 energy : -107.3521818266669499 Iter. 9: Coupled cluster CC2 energy : -107.3521817538812684 Iter. 10: Coupled cluster CC2 energy : -107.3521816508265943 Iter. 11: Coupled cluster CC2 energy : -107.3521816127228874 Iter. 12: Coupled cluster CC2 energy : -107.3521816396855968 Iter. 13: Coupled cluster CC2 energy : -107.3521816434391098 CC2 energy converged to within 0.10D-07 is -107.352181643439 Final 2-norm of the CC vector function: 4.88730812D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9773941788 Total MP2 energy: -107.3483377209 Total CC2 energy: -107.3521816434 +--------------------------------------------+ ! 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: 87940 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.256 Start vector guessed from diagonal ... selected element no.225 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2380654225 6.4780896785 2 0.3042416135 8.2788354366 3 0.3106597718 8.4534824098 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.114116220949569 @@ 1 2 -107.047940029977156 @@ 1 3 -107.041521871609874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2738 % Double Excitation Contribution : 7.7262 % ||T1||/||T2|| : 3.4559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.804422 | | 1 1 | 2 4 | 170 | | -0.197987 | | 1 1 | 3 4 | 171 | | 0.421233 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.061246 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.062679 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.061246 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.062679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.192118 Printed all double excitations greater than 0.055592 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 : 92.6607 % Double Excitation Contribution : 7.3393 % ||T1||/||T2|| : 3.5532 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 | 225 | | -0.570491 | | 2 2 | 2 1 | 226 | | -0.329021 | | 3 3 | 1 1 | 256 | | 0.570491 | | 3 3 | 2 1 | 257 | | 0.329021 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.055180 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.055299 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.055180 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.055299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.192521 Printed all double excitations greater than 0.054182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6721 % Double Excitation Contribution : 8.3279 % ||T1||/||T2|| : 3.3178 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 | 225 | | 0.598693 | | 2 2 | 2 1 | 226 | | 0.288087 | | 3 3 | 1 1 | 256 | | 0.598693 | | 3 3 | 2 1 | 257 | | 0.288087 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.012251 | | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.012416 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.014561 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.014667 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.016792 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.014459 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.026835 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.016287 | | 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.030170 | | 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | 0.012127 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.020952 | | 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.012443 | | 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | -0.013070 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | 0.024242 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | -0.028630 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.012469 | | 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | -0.013662 | | 2 1 2 1 | 1 29 1 4 | 225 197 | 25397 | 0.015470 | | 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.012251 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.012416 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.014561 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.014667 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | 0.016792 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.014459 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.026835 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.016287 | | 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | 0.030170 | | 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.012127 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.020952 | | 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | 0.012443 | | 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | -0.013070 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.024242 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.028630 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.012469 | | 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | -0.013662 | | 3 1 3 1 | 1 29 1 4 | 256 197 | 32837 | 0.015470 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.029675 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.056181 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.057033 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.043050 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.051183 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.023797 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.028831 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.014287 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.017361 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.014678 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.020322 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.026572 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.024485 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.021572 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.012747 | | 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.051138 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.048139 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.048996 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.036913 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.044633 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.020644 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.025083 | | 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | 0.012451 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.015866 | | 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | 0.012971 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.048139 | | 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.034162 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.022284 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.020441 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.018594 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.048996 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.022284 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.036913 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.020441 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.044633 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.018594 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.020644 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.025083 | | 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.012451 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.015866 | | 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | 0.012971 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.029675 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.056181 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.057033 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.043050 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.051183 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.023797 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.028831 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.014287 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.017361 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.014678 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.020322 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.026572 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.024485 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.021572 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.012747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.191491 Printed all double excitations greater than 0.011543 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.256 Start vector guessed from diagonal ... selected element no.225 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2372931704 6.4570756302 2 0.2988016550 8.1308066373 3 0.3026464514 8.2354288679 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.114888473038448 @@ 1 2 -107.053379988420573 @@ 1 3 -107.049535192073023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8807 % Double Excitation Contribution (+/-): 1.1393 % / 1.9800 % ||T1||/||T2|| : 5.5730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.819192 | | 1 1 | 2 4 | 170 | | -0.207211 | | 1 1 | 3 4 | 171 | | 0.431669 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 4 3 | 181 113 | (+) 16403 | 0.007576 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.009255 | | 1 1 1 1 | 24 1 4 3 | 192 113 | (+) 18449 | -0.009176 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.008933 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.008858 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.011302 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.010049 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.013278 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | -0.008287 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.007487 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.011278 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.020963 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.013101 | | 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | 0.023184 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.017527 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.011421 | | 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | -0.007745 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.020450 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.023242 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.013095 | | 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | 0.012724 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.009918 | | 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.011115 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.008725 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.010801 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.011636 | | 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.007448 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.014979 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.017187 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.022797 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.026171 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.028354 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.031139 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.023430 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.026240 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.029001 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.031888 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.007545 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.007818 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.011873 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.012570 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.016989 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.017985 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.008599 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.008902 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.011504 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.013056 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | 0.008086 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | 0.007750 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | -0.007721 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | -0.008713 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.007458 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.007831 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.008371 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.011143 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.013411 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.013439 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.014909 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.012345 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.014272 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.014402 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.015884 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.008816 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.009288 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.014979 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.017187 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.022797 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.026171 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.028354 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.031139 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.023430 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.026240 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.029001 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.031888 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.007545 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.007818 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.011873 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.012570 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.016989 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.017985 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.008599 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.008902 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.011504 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.013056 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | 0.008086 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | 0.007750 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | -0.007721 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | -0.008713 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.007458 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.007831 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.008371 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.011143 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.013411 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.013439 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.014909 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.012345 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.014272 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.014402 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.015884 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.008816 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.009288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.196856 Printed all double excitations greater than 0.007065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5366 % Double Excitation Contribution (+/-): 0.9817 % / 1.4817 % ||T1||/||T2|| : 6.2923 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 | 225 | | 0.558155 | | 2 2 | 2 1 | 226 | | 0.354354 | | 3 3 | 1 1 | 256 | | 0.558155 | | 3 3 | 2 1 | 257 | | 0.354354 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.006693 | | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.006737 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (+) 25336 | 0.007183 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | -0.007732 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.006718 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.006669 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.011772 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.012445 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.007134 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.007476 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.013093 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.013837 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.007095 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.007473 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.008932 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.009612 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.010594 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.011162 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.006588 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.006890 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.012482 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013130 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.007147 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.007522 | | 2 1 2 1 | 1 22 1 4 | 225 190 | (-) 25390 | 0.006337 | | 2 1 2 1 | 1 29 1 4 | 225 197 | (+) 25397 | 0.006677 | | 2 1 2 1 | 1 29 1 4 | 225 197 | (-) 25397 | -0.007114 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.006693 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | -0.006737 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (+) 32776 | 0.007183 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | -0.007732 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.006718 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.006669 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.011772 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.012445 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.007134 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.007476 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.013093 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.013837 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.007095 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.007473 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.008932 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.009612 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.010594 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.011162 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006588 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.006890 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.012482 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013130 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.007147 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.007522 | | 3 1 3 1 | 1 22 1 4 | 256 190 | (-) 32830 | 0.006337 | | 3 1 3 1 | 1 29 1 4 | 256 197 | (+) 32837 | 0.006677 | | 3 1 3 1 | 1 29 1 4 | 256 197 | (-) 32837 | -0.007114 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.012090 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.022192 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.017086 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023955 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.011089 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.013766 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006870 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.008418 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.006922 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.009994 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.008791 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.013945 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008542 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.021303 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.021428 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.010485 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.021502 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.019274 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.016282 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.014748 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.019190 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.020874 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.008686 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.009591 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.010649 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.011971 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | -0.006893 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.007650 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.021428 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.010485 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.018227 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.013270 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.008655 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.011847 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.007563 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.010857 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.012049 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007394 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.021502 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.019274 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.013270 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.008655 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.007800 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.016282 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.014748 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.011847 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.007563 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.019190 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.020874 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.010857 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.012049 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.008686 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.009591 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.010649 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.011971 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007394 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | -0.006893 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.007650 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.012090 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.022192 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.017086 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.023955 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.011089 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013766 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006870 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008418 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | 0.006922 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.009994 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.008791 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.013945 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.008542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.197521 Printed all double excitations greater than 0.006278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3827 % Double Excitation Contribution (+/-): 0.7721 % / 1.8453 % ||T1||/||T2|| : 6.0998 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 | 225 | | 0.575446 | | 2 2 | 2 1 | 226 | | 0.343468 | | 3 3 | 1 1 | 256 | | -0.575446 | | 3 3 | 2 1 | 257 | | -0.343468 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.006958 | | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.007001 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (+) 25336 | 0.007435 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | -0.008002 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.006741 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.007151 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.012051 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.013192 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.007304 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.007786 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.013466 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.014442 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.006793 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.007399 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.009270 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.009997 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.010938 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.011589 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.006774 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.012911 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013611 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.006945 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.007337 | | 2 1 2 1 | 1 22 1 4 | 225 190 | (-) 25390 | 0.006551 | | 2 1 2 1 | 1 29 1 4 | 225 197 | (+) 25397 | 0.006920 | | 2 1 2 1 | 1 29 1 4 | 225 197 | (-) 25397 | -0.007348 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.006958 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.007001 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (+) 32776 | -0.007435 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | 0.008002 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.006741 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.007151 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.012051 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.013192 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.007304 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.007786 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.013466 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.014442 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.006793 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.007399 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.009270 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.009997 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.010938 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.011589 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.006774 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.012911 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.013611 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.006945 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.007337 | | 3 1 3 1 | 1 22 1 4 | 256 190 | (-) 32830 | -0.006551 | | 3 1 3 1 | 1 29 1 4 | 256 197 | (+) 32837 | -0.006920 | | 3 1 3 1 | 1 29 1 4 | 256 197 | (-) 32837 | 0.007348 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.012996 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.023434 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.017949 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.024922 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.011499 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.014253 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.007103 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.008692 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.007150 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.010123 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.008835 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.013767 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008356 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.024106 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.010510 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.023922 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.019016 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.024025 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.014425 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.018224 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.020375 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021418 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.009186 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.009763 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.011548 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.011929 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | -0.007588 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.007502 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.010510 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.023922 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.019708 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.008201 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.013990 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.007195 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.012672 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.011240 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.011405 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006799 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006528 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.019016 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.024025 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.008201 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.013990 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.007897 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.014425 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.018224 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.007195 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.012672 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | -0.006496 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.020375 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021418 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.011240 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.011405 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.009186 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.009763 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.011548 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.011929 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006799 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.006528 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | 0.007588 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.007502 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.012996 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.023434 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.017949 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.024922 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.011499 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.014253 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.007103 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.008692 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.007150 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.010123 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.008835 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.013767 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.197365 Printed all double excitations greater than 0.006471 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2379484188 6.4749058448 2 0.3056783713 8.3179316052 3 0.3181112905 8.6562485469 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.114233224687894 @@ 2 2 -107.046503272172060 @@ 2 3 -107.034070352954373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3094 % Double Excitation Contribution : 7.6906 % ||T1||/||T2|| : 3.4645 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 | 125 | | 0.804215 | | 1 2 | 2 1 | 126 | | -0.204821 | | 1 2 | 3 1 | 127 | | 0.416744 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | -0.060835 | | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.069453 | | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.059741 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.067930 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.059884 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.059502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.192156 Printed all double excitations greater than 0.055464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3125 % Double Excitation Contribution : 7.6875 % ||T1||/||T2|| : 3.4653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.808006 | | 2 1 | 2 4 | 95 | | 0.462052 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.064003 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.064094 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.065302 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.064675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.192159 Printed all double excitations greater than 0.055453 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4423 % Double Excitation Contribution : 7.5577 % ||T1||/||T2|| : 3.4974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 126 | | 0.830202 | | 1 2 | 4 1 | 128 | | 0.318394 | | 1 2 | 7 1 | 131 | | -0.229102 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 16 4 4 | 108 184 | 35976 | -0.055677 | | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.076969 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.072392 | | 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | 0.065225 | | 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.063012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9304 Printed all single excitations greater than 0.192294 Printed all double excitations greater than 0.054983 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2373762160 6.4593354161 2 0.3046540955 8.2900596443 3 0.3162079505 8.6044560325 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.114805427430255 @@ 2 2 -107.047527547919032 @@ 2 3 -107.035973692895652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2289 % Double Excitation Contribution (+/-): 0.8750 % / 1.8960 % ||T1||/||T2|| : 5.9235 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 | 125 | | 0.818951 | | 1 2 | 2 1 | 126 | | -0.219928 | | 1 2 | 3 1 | 127 | | 0.425491 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.034469 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.034366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.197209 Printed all double excitations greater than 0.033293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9959 % Double Excitation Contribution (+/-): 1.0589 % / 1.9453 % ||T1||/||T2|| : 5.6822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.819399 | | 2 1 | 2 4 | 95 | | 0.480641 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (+) 26717 | 0.007165 | | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.009103 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | 0.007070 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.008844 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | -0.007704 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.011527 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.009187 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.009862 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | 0.009153 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.013294 | | 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.008281 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.007540 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.012313 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.022247 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.012717 | | 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.024358 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.017903 | | 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.010436 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.015999 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.017470 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.023495 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.025573 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.029820 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.032378 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.022715 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.024600 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.029622 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.032446 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.012968 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.013535 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.016825 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.017871 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.008431 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.008760 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.011298 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.012877 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.008337 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.007955 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.007526 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.008558 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.010811 | | 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.007215 | | 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.012416 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.009496 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011403 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.012792 | | 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.007508 | | 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007181 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.007457 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.013738 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.012152 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.016375 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.010458 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.014863 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.016568 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.017465 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.010024 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.010021 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | -0.007061 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007324 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.008124 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.009044 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.012752 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.014096 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.014983 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.016407 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.013354 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.014509 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.015774 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.017281 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009380 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009937 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007296 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.008788 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.019989 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.023773 | | 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.012076 | | 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.012391 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.016489 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.015453 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.025340 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.028008 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.032564 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.021196 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.024706 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.030228 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.032661 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.013056 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.013504 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.017236 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.017902 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | 0.008651 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.008759 | | 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007381 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.011663 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.012918 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | 0.008474 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | -0.007946 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | -0.007718 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | 0.008555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.196973 Printed all double excitations greater than 0.006933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2135 % Double Excitation Contribution (+/-): 0.8827 % / 1.9037 % ||T1||/||T2|| : 5.9066 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 | 125 | | 0.202505 | | 1 2 | 2 1 | 126 | | 0.833072 | | 1 2 | 4 1 | 128 | | 0.340362 | | 1 2 | 7 1 | 131 | | -0.255113 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.036004 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.035512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.197194 Printed all double excitations greater than 0.033385 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.141 Start vector guessed from diagonal ... selected element no.142 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2379484188 6.4749058448 2 0.3056783713 8.3179316052 3 0.3181112905 8.6562485469 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.114233224687908 @@ 3 2 -107.046503272172060 @@ 3 3 -107.034070352954402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3094 % Double Excitation Contribution : 7.6906 % ||T1||/||T2|| : 3.4645 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 | 141 | | 0.804215 | | 1 3 | 2 1 | 142 | | -0.204821 | | 1 3 | 3 1 | 143 | | 0.416744 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.059884 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.059502 | | 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | -0.060835 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.069453 | | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.059741 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.067930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.192156 Printed all double excitations greater than 0.055464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3125 % Double Excitation Contribution : 7.6875 % ||T1||/||T2|| : 3.4653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.808006 | | 3 1 | 2 4 | 95 | | 0.462052 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.065302 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.064675 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.064003 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.064094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.192159 Printed all double excitations greater than 0.055453 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4423 % Double Excitation Contribution : 7.5577 % ||T1||/||T2|| : 3.4974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 142 | | 0.830202 | | 1 3 | 4 1 | 144 | | 0.318394 | | 1 3 | 7 1 | 147 | | -0.229102 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 40 1 4 | 11 208 | 40583 | -0.055677 | | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.076969 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.072392 | | 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | 0.065225 | | 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.063012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9304 Printed all single excitations greater than 0.192294 Printed all double excitations greater than 0.054983 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.141 Start vector guessed from diagonal ... selected element no.142 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2373762160 6.4593354161 2 0.3046540955 8.2900596443 3 0.3162079505 8.6044560325 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.114805427430284 @@ 3 2 -107.047527547919032 @@ 3 3 -107.035973692895681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2289 % Double Excitation Contribution (+/-): 0.8750 % / 1.8960 % ||T1||/||T2|| : 5.9235 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 | 141 | | 0.818951 | | 1 3 | 2 1 | 142 | | -0.219928 | | 1 3 | 3 1 | 143 | | 0.425491 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.034469 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.034366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.197209 Printed all double excitations greater than 0.033293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9959 % Double Excitation Contribution (+/-): 1.0589 % / 1.9453 % ||T1||/||T2|| : 5.6822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.819399 | | 3 1 | 2 4 | 95 | | 0.480641 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (+) 26717 | 0.007165 | | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.009103 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | 0.007070 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.008844 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | -0.007704 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.011527 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.009187 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.009862 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | 0.009153 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.013294 | | 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.008281 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.007540 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.012313 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.022247 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.012717 | | 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.024358 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.017903 | | 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.010436 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.016489 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.015453 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.025340 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.028008 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.032564 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.021196 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.024706 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.030228 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.032661 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.013056 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.013504 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.017236 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.017902 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.008651 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.008759 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.011663 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.012918 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.008474 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.007946 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.007718 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.008555 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.010811 | | 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.007215 | | 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.012416 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.009496 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011403 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.012792 | | 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.007508 | | 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007181 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.009044 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.014096 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.016407 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.014509 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.017281 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009937 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007296 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.007457 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.013738 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.012152 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.016375 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.010458 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.014863 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.016568 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.017465 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.010024 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.010021 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.007061 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007324 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.008788 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.019989 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.023773 | | 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.012076 | | 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.012391 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.017470 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.025573 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.032378 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.024600 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.032446 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.013535 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.017871 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.008760 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.012877 | | 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | -0.007955 | | 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | 0.008558 | | 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007381 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.015999 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.023495 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.029820 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.022715 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.029622 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.012968 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.016825 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | -0.008431 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.011298 | | 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | -0.008337 | | 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | 0.007526 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.008124 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.012752 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.014983 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.013354 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.015774 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.196973 Printed all double excitations greater than 0.006933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2135 % Double Excitation Contribution (+/-): 0.8827 % / 1.9037 % ||T1||/||T2|| : 5.9066 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 | 141 | | 0.202505 | | 1 3 | 2 1 | 142 | | 0.833072 | | 1 3 | 4 1 | 144 | | 0.340362 | | 1 3 | 7 1 | 147 | | -0.255113 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.036004 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.035512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.197194 Printed all double excitations greater than 0.033385 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 96 Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3042418918 8.2788430112 2 0.3054396730 8.3114362961 3 0.3705911375 10.0842978283 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.047939751614962 @@ 4 2 -107.046741970397520 @@ 4 3 -106.981590505901266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3845 % Double Excitation Contribution : 7.6155 % ||T1||/||T2|| : 3.4830 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 | 96 | | 0.569657 | | 2 3 | 2 1 | 97 | | 0.328537 | | 3 2 | 1 1 | 65 | | 0.569626 | | 3 2 | 2 1 | 66 | | 0.328520 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.011646 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.011728 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.013805 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.013889 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.015874 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.029320 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.041145 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.050924 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.038826 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048801 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.022614 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027666 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013732 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016655 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.013947 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.026367 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.036727 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.045127 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.034175 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.043187 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.019515 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.024168 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.011958 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.015303 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.012305 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.014095 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.016825 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023452 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.025881 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.022822 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.025621 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.015159 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.014211 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.026225 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.015461 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.028692 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.019858 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.011916 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | -0.012230 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.023000 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.027018 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.012989 | | 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | 0.014577 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.026368 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.036730 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.045130 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.034177 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.043188 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.019516 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.024170 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.012121 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.014219 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.013023 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.014095 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.015159 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.014210 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.026223 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.015461 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.028691 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.019857 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.011916 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.012230 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.022998 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.027016 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.015489 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.021701 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.022926 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.020995 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.022716 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013334 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.011647 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.011729 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.013806 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.013890 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.015875 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.011959 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.015305 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.012305 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.029321 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.041148 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.050928 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.038828 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.048803 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.022615 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027668 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.015489 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.021702 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.022928 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.020996 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.022717 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.012988 | | 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | 0.014576 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.012120 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.014218 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.013023 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013733 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016656 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013948 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.013335 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.016825 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023452 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.025882 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.022824 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.025623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.192234 Printed all double excitations greater than 0.011038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6163 % Double Excitation Contribution : 7.3837 % ||T1||/||T2|| : 3.5417 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 | 96 | | -0.572662 | | 2 3 | 2 1 | 97 | | -0.325801 | | 3 2 | 1 1 | 65 | | 0.572810 | | 3 2 | 2 1 | 66 | | 0.325887 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.011718 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.011798 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.013889 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.013972 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.015967 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.026087 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.039637 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.050639 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.038605 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.049004 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.010910 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.022755 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027805 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013804 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016744 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.014026 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.026086 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.036510 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.045215 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.034282 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.043596 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.019706 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.024410 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.012095 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.015486 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.012409 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.013972 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.011636 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.020631 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.024727 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.021953 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.025242 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014987 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.014302 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.026401 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.015554 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.028872 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.019978 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.011983 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.012310 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.023133 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.027176 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.013059 | | 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | -0.014657 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.026077 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.036500 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.045204 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.034274 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.043584 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.019701 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.024403 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.012011 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.014091 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.012918 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.013968 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.014982 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.014305 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.026407 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.015558 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.028880 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.019983 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.011986 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.012314 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.023140 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.027183 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.014762 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.020631 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.022510 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.020385 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.022739 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013330 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.011714 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011795 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.013885 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013969 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.015964 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.012092 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.015482 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.012407 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.026077 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.039626 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.050627 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.038596 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.048990 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.010907 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.022748 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027797 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.014757 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.020624 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.022504 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.020381 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.022734 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.013062 | | 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | 0.014660 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.012014 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.014094 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.012921 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.013801 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016740 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.014023 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013326 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.011630 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.020624 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.024720 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.021948 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.025237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.192475 Printed all double excitations greater than 0.010869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0953 % Double Excitation Contribution : 7.9047 % ||T1||/||T2|| : 3.4133 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 | 96 | | -0.346778 | | 2 3 | 2 1 | 97 | | 0.550771 | | 3 2 | 1 1 | 65 | | -0.346899 | | 3 2 | 2 1 | 66 | | 0.550976 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.019889 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.024278 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.034777 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.023273 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.032294 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.015930 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.017777 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.017688 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020789 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.030792 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.019681 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.028534 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.014075 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.015507 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.025682 | | 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | -0.013165 | | 4 1 1 1 | 13 38 1 3 | 13 150 | 57203 | 0.014258 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.024283 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.041265 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.047497 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.038850 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.046382 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.011603 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.021006 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.026749 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.013237 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.016037 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | 0.013226 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.012743 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | -0.012865 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.018996 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.019806 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.013223 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.014450 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.017918 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.017691 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020779 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.030775 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.019674 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.028531 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.014069 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.015499 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.013336 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.024263 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.015183 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.026989 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.018857 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.012108 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.022529 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.025672 | | 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | -0.013160 | | 4 1 1 1 | 11 52 4 4 | 59 220 | 66069 | 0.014253 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.026739 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.013232 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.016031 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | 0.013222 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.019005 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.019808 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.013225 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.014456 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.017928 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.013129 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.013432 | | 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | 0.015222 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.021463 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.037248 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.041826 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.034847 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.040973 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.017973 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.023508 | | 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | 0.011527 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.014721 | | 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | 0.011655 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.019892 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.024266 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.034758 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.023265 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.032291 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.015923 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.017768 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.021460 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.037235 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.041806 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.034831 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.040957 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.017966 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.013342 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.024274 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.015190 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.027000 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.018864 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.012113 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.022538 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.013344 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.011377 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.013212 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.012465 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.013124 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.013427 | | 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | 0.015217 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.023499 | | 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | 0.011523 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.014716 | | 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | 0.011651 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.024278 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.041251 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.047474 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.038832 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.046363 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.011599 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.020998 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.012741 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | -0.012862 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.013344 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.011376 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.013210 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.012463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.191933 Printed all double excitations greater than 0.011246 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 96 Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3026439209 8.2353600097 2 0.3051692826 8.3040785987 3 0.3698113743 10.0630793908 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.049537722565717 @@ 4 2 -107.047012360808509 @@ 4 3 -106.982370269158665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3827 % Double Excitation Contribution (+/-): 0.7721 % / 1.8453 % ||T1||/||T2|| : 6.0997 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 | 96 | | 0.575425 | | 2 3 | 2 1 | 97 | | 0.343533 | | 3 2 | 1 1 | 65 | | 0.575412 | | 3 2 | 2 1 | 66 | | 0.343521 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.006957 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007000 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (+) 56856 | 0.007434 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.008000 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012795 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.019567 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.025187 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.019258 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024586 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.011414 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013972 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006949 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008437 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.007042 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011308 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.010505 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017343 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.019014 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.022266 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014426 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.016916 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.020375 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021757 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.009185 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.009847 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.011546 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.012207 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.007587 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.007754 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.006947 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007339 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010316 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.012832 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.011235 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.013349 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007921 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.006740 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.007150 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.012050 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.013191 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.007304 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.007786 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.013467 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.014443 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.009271 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.009998 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010938 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011589 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.012910 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013610 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.006550 | | 4 1 1 1 | 9 50 2 4 | 25 218 | (+) 65783 | 0.006919 | | 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | -0.007347 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011309 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017344 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.022266 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.016916 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021758 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.009848 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.012207 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.006795 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.007402 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006776 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.006947 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007339 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007921 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.006740 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.007150 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.012050 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.013191 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.007304 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.007786 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.013467 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.014443 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.009271 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.009998 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010938 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011588 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.012909 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013609 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009397 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.008205 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.011287 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007198 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.010278 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011242 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.011831 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006800 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006967 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.006957 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007000 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (+) 65722 | 0.007434 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.008000 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.007754 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012796 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019568 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.025187 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.019257 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024587 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.011414 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013973 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.010505 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009396 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.011287 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.010278 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.011832 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.006550 | | 2 1 3 1 | 10 35 1 3 | 105 147 | (+) 56917 | 0.006919 | | 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | -0.007347 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.006795 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.007401 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006776 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006949 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008437 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.007043 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006967 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010316 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.012832 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.011235 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.013350 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.019014 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.008206 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014425 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.007198 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.020376 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011243 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.007587 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.009185 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.011547 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.197365 Printed all double excitations greater than 0.006471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2505 % Double Excitation Contribution (+/-): 0.8039 % / 1.9455 % ||T1||/||T2|| : 5.9473 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 | 96 | | -0.586094 | | 2 3 | 2 1 | 97 | | -0.334536 | | 3 2 | 1 1 | 65 | | 0.586150 | | 3 2 | 2 1 | 66 | | 0.334564 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.007105 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007147 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (+) 56856 | 0.007587 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.008168 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.014860 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.020949 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.026113 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.019932 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.025190 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.011675 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.014287 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007100 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008618 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.007194 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011818 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.011104 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017995 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.019877 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.022913 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015038 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.017351 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.021133 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.022174 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.009404 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.010043 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.011870 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.012422 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.007814 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.007869 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.006792 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007171 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008249 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011472 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.013056 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.011385 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.013147 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007769 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.006902 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.007316 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.012331 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.013505 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.007472 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.007957 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.013778 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.014770 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.009473 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.010220 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011171 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.011835 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.013189 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013903 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | -0.006682 | | 4 1 1 1 | 9 50 2 4 | 25 218 | (+) 65783 | -0.007061 | | 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | 0.007499 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.011817 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017993 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.022911 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.017349 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.022172 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.010042 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.012421 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.006651 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.007233 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.006791 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.007170 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007769 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.006902 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.007317 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.012333 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.013506 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.007472 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.007958 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.013779 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.014771 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.009474 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.010221 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.011172 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011836 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.013191 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013905 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009696 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.008350 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.011183 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007411 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.010336 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011371 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.011475 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006790 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006762 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007104 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007147 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (+) 65722 | -0.007587 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.008168 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.007869 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.014858 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.020947 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.026110 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.019930 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025188 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.011674 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014285 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011103 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.009695 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.011182 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010335 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.011474 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.006682 | | 2 1 3 1 | 10 35 1 3 | 105 147 | (+) 56917 | 0.007061 | | 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | -0.007500 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.006652 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.007233 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007100 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008617 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.007193 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006761 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008248 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.011471 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.013055 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011385 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013147 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.019875 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.008349 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015036 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.007410 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.021131 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011370 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.007813 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.009403 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.011869 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.197231 Printed all double excitations greater than 0.006633 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0553 % Double Excitation Contribution (+/-): 0.9211 % / 2.0236 % ||T1||/||T2|| : 5.7410 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 | 96 | | -0.369291 | | 2 3 | 2 1 | 97 | | 0.554681 | | 3 2 | 1 1 | 65 | | -0.369285 | | 3 2 | 2 1 | 66 | | 0.554684 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.009337 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.014861 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.018507 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.013044 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.017203 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.008444 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009464 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.008171 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.021873 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.013018 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.015290 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.016388 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.012695 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.011146 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.014061 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.015202 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.006912 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.007457 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007498 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008259 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.012193 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.012898 | | 4 1 1 1 | 13 38 1 3 | 13 150 | (-) 57203 | -0.007159 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.013845 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.017861 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.023779 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.018446 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.023280 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.010565 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.013415 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.008124 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.009255 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.010087 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.009873 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.010529 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.007043 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007270 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.007713 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009050 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009536 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.008172 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.013017 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.016387 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.011147 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.015204 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.007456 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008258 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.011173 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.012184 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.006985 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.007606 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.012551 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.013556 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.008733 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.009461 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.010618 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.011310 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.012193 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.012898 | | 4 1 1 1 | 11 52 4 4 | 59 220 | (-) 66069 | -0.007158 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.013414 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.008124 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.009255 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.010087 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.009871 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.010528 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.007043 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.007270 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.007714 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009051 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.009537 | | 3 1 2 1 | 14 37 1 3 | 78 149 | (+) 57142 | 0.007109 | | 3 1 2 1 | 14 37 1 3 | 78 149 | (-) 57142 | -0.007646 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.012424 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.015835 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.019106 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.020926 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.010932 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.016430 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.019234 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.020561 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.008299 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.009034 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.011097 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.011783 | | 3 1 2 1 | 22 38 1 3 | 86 150 | (+) 57276 | -0.007403 | | 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | 0.007462 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.009339 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.014859 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.018506 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.013045 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.017205 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.008444 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.009463 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.021874 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.012426 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.015836 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.020925 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.016430 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.020561 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.009034 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.011173 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.012185 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.006985 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.007607 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.012551 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.013556 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008733 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.009461 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.010618 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.011310 | | 2 1 3 1 | 29 51 1 4 | 124 219 | (+) 66008 | 0.007109 | | 2 1 3 1 | 29 51 1 4 | 124 219 | (-) 66008 | -0.007645 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.011782 | | 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | 0.007461 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.013847 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.017862 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.023779 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.018445 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.023280 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.010565 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.015289 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.019105 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.012695 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.010932 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.014063 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.019234 | | 4 2 1 2 | 10 26 2 1 | 26 250 | (+) 69816 | 0.007403 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.006912 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.008299 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007497 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.011097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.197033 Printed all double excitations greater than 0.006864 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster RSTAR energy : -107.3521816434391098 Iter. 1: Coupled cluster CCSD energy : -107.3436613554852386 Iter. 2: Coupled cluster CCSD energy : -107.3473896793555866 Iter. 3: Coupled cluster CCSD energy : -107.3492257015895461 Iter. 4: Coupled cluster CCSD energy : -107.3490827876110245 Iter. 5: Coupled cluster CCSD energy : -107.3490335015778356 Iter. 6: Coupled cluster CCSD energy : -107.3490217120704244 Iter. 7: Coupled cluster CCSD energy : -107.3490149869361261 Iter. 8: Coupled cluster CCSD energy : -107.3490120351272736 Iter. 9: Coupled cluster CCSD energy : -107.3490121998574693 Iter. 10: Coupled cluster CCSD energy : -107.3490121926634373 CCSD energy converged to within 0.10D-07 is -107.349012192663 Final 2-norm of the CC vector function: 6.71996336D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9773941788 Total RSTAR energy: -107.3521816434 Total CCSD energy: -107.3490121927 +--------------------------------------------+ ! 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: 87940 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 0.2782114710 7.5705192299 2 0.3337994183 9.0831442194 3 0.3497638577 9.5175587146 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.070800721629595 @@ 1 2 -107.015212774402755 @@ 1 3 -106.999248334965600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4354 % Double Excitation Contribution : 4.5646 % ||T1||/||T2|| : 4.5725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.791091 | | 1 1 | 2 4 | 170 | | -0.226483 | | 1 1 | 3 4 | 171 | | 0.441309 | | 1 1 | 6 4 | 174 | | 0.196883 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.045452 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.045452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.195382 Printed all double excitations greater than 0.042730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3562 % Double Excitation Contribution : 4.6438 % ||T1||/||T2|| : 4.5315 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 | 225 | | -0.536647 | | 2 2 | 2 1 | 226 | | -0.371660 | | 3 3 | 1 1 | 256 | | 0.536647 | | 3 3 | 2 1 | 257 | | 0.371660 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | -0.009033 | | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.009206 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | 0.010985 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.011097 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | -0.012669 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.014356 | | 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | 0.008728 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | -0.008907 | | 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | -0.018222 | | 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | -0.011849 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.012831 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.016002 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | -0.011427 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.019699 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.012977 | | 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | 0.009277 | | 2 1 2 1 | 1 29 1 4 | 225 197 | 25397 | -0.011044 | | 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.009033 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.009206 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.010985 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.011097 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | 0.012669 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.014356 | | 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | -0.008728 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.008907 | | 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | 0.018222 | | 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.011849 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.012831 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.016002 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | 0.011427 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.019699 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.012977 | | 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | -0.009277 | | 3 1 3 1 | 1 29 1 4 | 256 197 | 32837 | 0.011044 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | 0.014745 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.033901 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.036600 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.030450 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.039841 | | 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | 0.009940 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.018363 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.024970 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.012850 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.015965 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.013036 | | 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | 0.009270 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | 0.016957 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.028837 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.026311 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.028288 | | 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | 0.008888 | | 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.011118 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.017689 | | 2 2 2 2 | 13 2 1 1 | 237 226 | 28192 | -0.009037 | | 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011245 | | 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | 0.009980 | | 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | 0.015182 | | 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.014205 | | 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | -0.011116 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.010694 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.022173 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.018082 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.029381 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.014099 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.018552 | | 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | -0.009548 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.012339 | | 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | -0.009858 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.010694 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.011802 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.010461 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.019277 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.012719 | | 3 2 3 2 | 15 2 1 1 | 270 226 | 36541 | 0.008794 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.022173 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.011802 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.018082 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.010461 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.029381 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.019277 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.014099 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.018552 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.012719 | | 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.009548 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.012339 | | 3 2 3 2 | 2 15 1 1 | 257 239 | 33135 | -0.008794 | | 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | 0.009858 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.014745 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.033901 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.036600 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.030450 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.039841 | | 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | -0.009940 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.018363 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.024970 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.012850 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.015965 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.013036 | | 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | -0.009270 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.016957 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.028837 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.026311 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.028288 | | 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | -0.008888 | | 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.011118 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.017689 | | 3 3 3 3 | 13 2 1 1 | 268 257 | 36035 | 0.009037 | | 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011245 | | 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | -0.009980 | | 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | -0.015182 | | 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.014205 | | 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | 0.011116 | | 1 2 2 1 | 28 1 1 3 | 152 63 | 52580 | 0.010277 | | 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | -0.010345 | | 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | 0.010345 | | 1 3 3 1 | 28 1 1 3 | 168 63 | 74438 | 0.010277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.195301 Printed all double excitations greater than 0.008620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2313 % Double Excitation Contribution : 4.7687 % ||T1||/||T2|| : 4.4688 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 | 225 | | 0.591124 | | 2 2 | 2 1 | 226 | | 0.303883 | | 3 3 | 1 1 | 256 | | 0.591124 | | 3 3 | 2 1 | 257 | | 0.303883 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.009716 | | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.010062 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.011924 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.012089 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.013871 | | 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | -0.008991 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.014079 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.009581 | | 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.019405 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.013753 | | 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | -0.009337 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | 0.017208 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | -0.021499 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.010121 | | 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | -0.009927 | | 2 1 2 1 | 1 29 1 4 | 225 197 | 25397 | 0.012098 | | 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.009716 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.010062 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.011924 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.012089 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | 0.013871 | | 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | -0.008991 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.014079 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.009581 | | 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | 0.019405 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.013753 | | 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | -0.009337 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.017208 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.021499 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.010121 | | 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | -0.009927 | | 3 1 3 1 | 1 29 1 4 | 256 197 | 32837 | 0.012098 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.016131 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.034065 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.037533 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.030857 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.042326 | | 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.010182 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.020210 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.026968 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.013970 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.017380 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.014486 | | 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | -0.010299 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.013689 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.021103 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.019157 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.021091 | | 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | 0.008791 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.013666 | | 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | -0.008880 | | 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.026138 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.027237 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.029692 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.024042 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.032685 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.015592 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.020278 | | 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | 0.010378 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.013340 | | 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | 0.010909 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.027237 | | 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.021682 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.016058 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.014829 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.015739 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | 0.010032 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.029692 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.016058 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.024042 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.014829 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.032685 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.015739 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.015592 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.020278 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.010032 | | 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.010378 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.013340 | | 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | 0.010909 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.016131 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.034065 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.037533 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.030857 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.042326 | | 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | -0.010182 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.020210 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.026968 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.013970 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.017380 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.014486 | | 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | -0.010299 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.013689 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.021103 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.019157 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.021091 | | 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.008791 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.013666 | | 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.008880 | | 1 2 2 1 | 28 1 1 3 | 152 63 | 52580 | -0.011283 | | 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.011283 | | 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | 0.011283 | | 1 3 3 1 | 28 1 1 3 | 168 63 | 74438 | 0.011283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.195173 Printed all double excitations greater than 0.008735 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 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 0.2763808367 7.5207051369 2 0.3239422353 8.8149166261 3 0.3302176474 8.9856792773 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.072631355919597 @@ 1 2 -107.025069957381334 @@ 1 3 -107.018794545227408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3632 % Double Excitation Contribution (+/-): 0.4899 % / 1.1468 % ||T1||/||T2|| : 7.7521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.793144 | | 1 1 | 2 4 | 170 | | -0.235345 | | 1 1 | 3 4 | 171 | | 0.447423 | | 1 1 | 6 4 | 174 | | 0.204242 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.006381 | | 1 1 1 1 | 24 1 4 3 | 192 113 | (+) 18449 | -0.005904 | | 1 1 1 1 | 24 1 4 3 | 192 113 | (-) 18449 | 0.005124 | | 1 1 1 1 | 30 1 4 3 | 198 113 | (-) 19616 | -0.006617 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.006744 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.007033 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.008959 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.008174 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.011035 | | 1 1 1 1 | 3 24 4 3 | 171 136 | (-) 14671 | -0.006188 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | -0.006979 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.006955 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.012853 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.008113 | | 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | 0.016530 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.012663 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.008096 | | 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | -0.006247 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.016004 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.019666 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.010745 | | 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | 0.005553 | | 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | 0.011619 | | 1 1 1 1 | 33 1 4 4 | 201 169 | (-) 20269 | 0.006016 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.005898 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.007034 | | 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.008942 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.006973 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.009232 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.010886 | | 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.006670 | | 1 1 1 1 | 29 3 4 4 | 197 171 | (-) 19477 | 0.006827 | | 2 1 2 1 | 17 1 1 3 | 241 113 | (-) 29033 | 0.005541 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.007239 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.008757 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.011758 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.014261 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.015594 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.018546 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.013582 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.016314 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.018697 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.022839 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.005775 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.007800 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.009201 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.011857 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.014260 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.006149 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.007277 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.008360 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.010971 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | 0.005650 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | 0.006059 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | -0.005605 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | -0.007511 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.005591 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.005356 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.006881 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.006559 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.008222 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.008381 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.010168 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.007972 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.009741 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.010293 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.012733 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.006752 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.008137 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.006315 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.005653 | | 3 1 3 1 | 17 1 1 3 | 272 113 | (-) 36969 | 0.005541 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.007239 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.008757 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.011758 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.014261 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.015594 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.018546 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.013582 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.016314 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.018697 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.022839 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.005775 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.007800 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.009201 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.011857 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.014260 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.006149 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.007277 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.008360 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.010971 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | 0.005650 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | 0.006059 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | -0.005605 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | -0.007511 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.005591 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.005356 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.006881 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.006559 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.008222 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.008381 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.010168 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.007972 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.009741 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.010293 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.012733 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.006752 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.008137 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.006315 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.005653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198356 Printed all double excitations greater than 0.005117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6482 % Double Excitation Contribution (+/-): 0.4865 % / 0.8653 % ||T1||/||T2|| : 8.5426 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 | 225 | | 0.505894 | | 2 2 | 2 1 | 226 | | 0.391043 | | 2 2 | 3 1 | 227 | | -0.206208 | | 3 3 | 1 1 | 256 | | 0.505894 | | 3 3 | 2 1 | 257 | | 0.391043 | | 3 3 | 3 1 | 258 | | -0.206208 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.005088 | | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.005132 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (+) 25336 | 0.004658 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | -0.005925 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.005988 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.006492 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.007482 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.008492 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.005423 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.006133 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.005165 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.005965 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.006550 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.007502 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.005328 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.005944 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.007965 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.009242 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.005895 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.006800 | | 2 1 2 1 | 1 29 1 4 | 225 197 | (-) 25397 | -0.005216 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.005088 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | -0.005132 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (+) 32776 | 0.004658 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | -0.005925 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.005988 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.006492 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.007482 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.008492 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.005423 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.006133 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.005165 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.005965 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.006550 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.007502 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.005328 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.005944 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.007965 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.009242 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.005895 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.006800 | | 3 1 3 1 | 1 29 1 4 | 256 197 | (-) 32837 | -0.005216 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.005733 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.012367 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.010360 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.017371 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.008526 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.011396 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.005962 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007485 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.006123 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.007116 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.006435 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.012563 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.005760 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008629 | | 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.005909 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | 0.005446 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.009855 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.011533 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.012230 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.009899 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.009958 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.008145 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.012473 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.013519 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.005610 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.006555 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.007373 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.008630 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | -0.004841 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.005774 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.011533 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.012360 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.010529 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.005657 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.009702 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.005093 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.009835 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.009699 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.005844 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006518 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.012230 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.009899 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.010529 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.005657 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.008032 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.005867 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.005708 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.009958 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.008145 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.009702 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.005093 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.005867 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.006659 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.012473 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.013519 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.009835 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.009699 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.005708 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.005610 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.006555 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.007373 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.008630 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.005844 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.006518 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | -0.004841 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.005774 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.005733 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.012367 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.010360 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.017371 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.008526 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.011396 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.005962 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007485 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | 0.006123 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.007116 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.006435 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.012563 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.005760 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.008629 | | 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | -0.005909 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.005446 | | 1 2 2 1 | 28 1 1 3 | 152 63 | (-) 52580 | -0.004870 | | 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | 0.004870 | | 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.004870 | | 1 3 3 1 | 28 1 1 3 | 168 63 | (-) 74438 | 0.004870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.198644 Printed all double excitations greater than 0.004651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5528 % Double Excitation Contribution (+/-): 0.3315 % / 1.1156 % ||T1||/||T2|| : 8.2523 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 | 225 | | 0.529731 | | 2 2 | 2 1 | 226 | | 0.384635 | | 3 3 | 1 1 | 256 | | -0.529731 | | 3 3 | 2 1 | 257 | | -0.384635 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.005422 | | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.005477 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (+) 25336 | 0.004821 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | -0.006257 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.006051 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.007104 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.007634 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.009022 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.005058 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.006198 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.005361 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.006349 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.006729 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.007928 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.005050 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.005964 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.008217 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.009745 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.005617 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.006769 | | 2 1 2 1 | 1 29 1 4 | 225 197 | (-) 25397 | -0.005468 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.005422 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.005477 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (+) 32776 | -0.004821 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | 0.006257 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.006051 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.007104 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.007634 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.009022 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.005058 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.006198 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.005361 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.006349 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.006729 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.007928 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.005050 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.005964 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.008217 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.009745 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.005617 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.006769 | | 3 1 3 1 | 1 29 1 4 | 256 197 | (-) 32837 | 0.005468 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.006335 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.013372 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.011130 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.018435 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.008991 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.012015 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006274 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007866 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.006436 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.007399 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.006598 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.012660 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.005713 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008601 | | 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.005859 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | 0.005117 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.011834 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.013671 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.009314 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.014599 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.007521 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.012010 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.012223 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.015400 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.005761 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.007020 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.007536 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.009369 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | -0.005115 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.006097 | | 3 2 3 2 | 17 1 1 1 | 272 225 | (-) 37081 | 0.004852 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.013671 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.014088 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.005093 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.011888 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.010962 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.008367 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.011396 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.005450 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006950 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.009314 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.014599 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.005093 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.011888 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.008543 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | -0.006359 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | 0.006041 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.007521 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.012010 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.010962 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | -0.006359 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | -0.007186 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.012223 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.015400 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.008367 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.011396 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | 0.006041 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.005761 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.007020 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.007536 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.009369 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.005450 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.006950 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | 0.005115 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.006097 | | 3 2 3 2 | 1 17 1 1 | 256 241 | (-) 32881 | 0.004852 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.006335 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.013372 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.011130 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.018435 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.008991 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.012015 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.006274 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007866 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006436 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.007399 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.006598 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.012660 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.005713 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008601 | | 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | 0.005859 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.005117 | | 1 2 2 1 | 28 1 1 3 | 152 63 | (-) 52580 | -0.005105 | | 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | 0.005042 | | 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | -0.005042 | | 1 3 3 1 | 28 1 1 3 | 168 63 | (-) 74438 | -0.005105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9309 Printed all single excitations greater than 0.198548 Printed all double excitations greater than 0.004812 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 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 0.2704870345 7.3603266196 2 0.3434015793 9.3444323117 3 0.3510942336 9.5537600851 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.078525158164723 @@ 2 2 -107.005610613397053 @@ 2 3 -106.997917959038404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2387 % Double Excitation Contribution : 4.7613 % ||T1||/||T2|| : 4.4725 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 | 125 | | 0.794993 | | 1 2 | 2 1 | 126 | | -0.227328 | | 1 2 | 3 1 | 127 | | 0.434407 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.047166 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.057242 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.044460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.195181 Printed all double excitations greater than 0.043641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4882 % Double Excitation Contribution : 4.5118 % ||T1||/||T2|| : 4.6004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.753108 | | 2 1 | 2 4 | 95 | | 0.529845 | | 2 1 | 3 4 | 96 | | -0.231813 | | 2 1 | 4 4 | 97 | | -0.204874 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.043261 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.044153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195436 Printed all double excitations greater than 0.042482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3973 % Double Excitation Contribution : 4.6027 % ||T1||/||T2|| : 4.5526 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 | 125 | | 0.195846 | | 1 2 | 2 1 | 126 | | 0.802659 | | 1 2 | 3 1 | 127 | | 0.211131 | | 1 2 | 4 1 | 128 | | 0.346053 | | 1 2 | 7 1 | 131 | | -0.276434 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.049246 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.058243 | | 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.045110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.195343 Printed all double excitations greater than 0.042908 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 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 0.2677292313 7.2852829770 2 0.3410466425 9.2803512236 3 0.3478033547 9.4642107148 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.081282961366909 @@ 2 2 -107.007965550125348 @@ 2 3 -107.001208837942158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4383 % Double Excitation Contribution (+/-): 0.3933 % / 1.1684 % ||T1||/||T2|| : 7.9393 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 | 125 | | 0.793779 | | 1 2 | 2 1 | 126 | | -0.247251 | | 1 2 | 3 1 | 127 | | 0.438800 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.028128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4509 % Double Excitation Contribution (+/-): 0.4404 % / 1.1087 % ||T1||/||T2|| : 7.9721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.749003 | | 2 1 | 2 4 | 95 | | 0.545667 | | 2 1 | 3 4 | 96 | | -0.246619 | | 2 1 | 4 4 | 97 | | -0.221725 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | 0.006133 | | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.006552 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.006547 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.008651 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.005933 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.007462 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | 0.005561 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.010367 | | 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006550 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.007064 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.012522 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.007292 | | 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.016074 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.012168 | | 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.006853 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.007155 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.008228 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.011295 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.013044 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.015287 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.017767 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.012387 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.014480 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.017903 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.021557 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.008125 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.009332 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.010998 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.013163 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.005634 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.006652 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007653 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.010038 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.005546 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.005845 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.005074 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.006853 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.008436 | | 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.005589 | | 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.011157 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.008446 | | 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.005686 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.010925 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.013220 | | 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.007425 | | 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007856 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.009040 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.007467 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.012237 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.006509 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.011290 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.012306 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.015550 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.005634 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.008061 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009703 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | -0.005994 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007513 | | 2 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.004988 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.005107 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.005979 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.008410 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.009808 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.010578 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.012498 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.009702 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.011296 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.012669 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.015379 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.005750 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.008015 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009586 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.005714 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007402 | | 2 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.004983 | | 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | 0.005218 | | 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | -0.005947 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.005033 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.005758 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.005082 | | 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.005714 | | 1 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005122 | | 1 1 2 1 | 44 36 1 2 | 168 92 | (-) 18004 | -0.005124 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.006567 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.014741 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.018747 | | 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.009259 | | 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010507 | | 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.005054 | | 1 1 2 1 | 19 25 1 3 | 143 137 | (-) 26799 | -0.005653 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.007406 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.006230 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.012579 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.013331 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.017693 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.010642 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.014425 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.017732 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.021723 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.008059 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.009316 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.011047 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.013228 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | 0.005700 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.006680 | | 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | 0.006030 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.005529 | | 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007395 | | 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | 0.005186 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.006945 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.007831 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.010117 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | 0.005585 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | -0.005841 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | -0.005179 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | 0.006862 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.005662 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.005489 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.006808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.004978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4791 % Double Excitation Contribution (+/-): 0.3815 % / 1.1395 % ||T1||/||T2|| : 8.0466 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 | 125 | | 0.244699 | | 1 2 | 2 1 | 126 | | 0.783330 | | 1 2 | 3 1 | 127 | | 0.209507 | | 1 2 | 4 1 | 128 | | 0.367978 | | 1 2 | 7 1 | 131 | | -0.303769 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.027712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024665 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 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 0.2704870345 7.3603266196 2 0.3434015793 9.3444323117 3 0.3510942336 9.5537600851 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.078525158164723 @@ 3 2 -107.005610613397053 @@ 3 3 -106.997917959038389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2387 % Double Excitation Contribution : 4.7613 % ||T1||/||T2|| : 4.4725 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 | 141 | | 0.794993 | | 1 3 | 2 1 | 142 | | -0.227328 | | 1 3 | 3 1 | 143 | | 0.434407 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.044460 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.047166 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.057242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.195181 Printed all double excitations greater than 0.043641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4882 % Double Excitation Contribution : 4.5118 % ||T1||/||T2|| : 4.6004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.753108 | | 3 1 | 2 4 | 95 | | 0.529845 | | 3 1 | 3 4 | 96 | | -0.231813 | | 3 1 | 4 4 | 97 | | -0.204874 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.044153 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.043261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195436 Printed all double excitations greater than 0.042482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3973 % Double Excitation Contribution : 4.6027 % ||T1||/||T2|| : 4.5526 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 | 141 | | 0.195846 | | 1 3 | 2 1 | 142 | | 0.802659 | | 1 3 | 3 1 | 143 | | 0.211131 | | 1 3 | 4 1 | 144 | | 0.346053 | | 1 3 | 7 1 | 147 | | -0.276434 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.049246 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.058243 | | 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.045110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.195343 Printed all double excitations greater than 0.042908 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 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 0.2677292313 7.2852829770 2 0.3410466425 9.2803512236 3 0.3478033547 9.4642107148 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.081282961366909 @@ 3 2 -107.007965550125363 @@ 3 3 -107.001208837942158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4383 % Double Excitation Contribution (+/-): 0.3933 % / 1.1684 % ||T1||/||T2|| : 7.9393 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 | 141 | | 0.793779 | | 1 3 | 2 1 | 142 | | -0.247251 | | 1 3 | 3 1 | 143 | | 0.438800 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.028128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4509 % Double Excitation Contribution (+/-): 0.4404 % / 1.1087 % ||T1||/||T2|| : 7.9721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.749003 | | 3 1 | 2 4 | 95 | | 0.545667 | | 3 1 | 3 4 | 96 | | -0.246619 | | 3 1 | 4 4 | 97 | | -0.221725 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | 0.006133 | | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.006552 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.006547 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.008651 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.005933 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.007462 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | 0.005561 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.010367 | | 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006550 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.007064 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.012522 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.007292 | | 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.016074 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.012168 | | 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.006853 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.007406 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.006230 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.012579 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.013331 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.017693 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.010642 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.014425 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.017732 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.021723 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.008059 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.009316 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.011047 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.013228 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.005700 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.006680 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007831 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.010117 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.005585 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.005841 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.005179 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.006862 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.008436 | | 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.005589 | | 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.011157 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.008446 | | 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.005686 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.010925 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.013220 | | 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.007425 | | 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007856 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.005979 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.009808 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.012498 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.011296 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.015379 | | 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.005750 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009586 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007402 | | 3 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.004983 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.009040 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.007467 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.012237 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.006509 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.011290 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.012306 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.015550 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.005634 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.008061 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009703 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.005994 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007513 | | 3 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.004988 | | 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | 0.005218 | | 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | -0.005947 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.005082 | | 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.005714 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.005033 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.005758 | | 4 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005124 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.006567 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.014741 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.018747 | | 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.009259 | | 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010507 | | 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.005054 | | 1 1 3 1 | 28 36 1 2 | 168 92 | (-) 18004 | -0.005122 | | 1 1 3 1 | 3 25 1 3 | 143 137 | (-) 26799 | -0.005653 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.008228 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.013044 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.017767 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.014480 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.021557 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.009332 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.013163 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.006652 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.010038 | | 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | -0.005845 | | 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | 0.006853 | | 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | 0.006030 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.005529 | | 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007395 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.005662 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.006808 | | 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | 0.005186 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.006945 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.007155 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.011295 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.015287 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.012387 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.017903 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.008125 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.010998 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | -0.005634 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.007653 | | 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | -0.005546 | | 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | 0.005074 | | 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.005489 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.005107 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.008410 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.010578 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.009702 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.012669 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.008015 | | 2 2 3 1 | 27 9 1 4 | 122 102 | (+) 68904 | 0.005714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.004978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4791 % Double Excitation Contribution (+/-): 0.3815 % / 1.1395 % ||T1||/||T2|| : 8.0466 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 | 141 | | 0.244699 | | 1 3 | 2 1 | 142 | | 0.783330 | | 1 3 | 3 1 | 143 | | 0.209507 | | 1 3 | 4 1 | 144 | | 0.367978 | | 1 3 | 7 1 | 147 | | -0.303769 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.027712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024665 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 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 0.3338004537 9.0831723947 2 0.3350980492 9.1184817638 3 0.4068398961 11.0706767254 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.015211738976589 @@ 4 2 -107.013914143501523 @@ 4 3 -106.942172296539496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2194 % Double Excitation Contribution : 4.7806 % ||T1||/||T2|| : 4.4629 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 | 96 | | 0.536267 | | 2 3 | 2 1 | 97 | | 0.371388 | | 3 2 | 1 1 | 65 | | 0.536266 | | 3 2 | 2 1 | 66 | | 0.371387 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 3 | 152 63 | 12304 | -0.010337 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010269 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010269 | | 3 1 1 2 | 1 44 3 1 | 63 168 | 32795 | 0.010337 | | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.009027 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.009199 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.010977 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.011089 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.012660 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.015800 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.024203 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.032226 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.026759 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.038493 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.009373 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.018303 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.024572 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012729 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015806 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.013019 | | 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | -0.009289 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.013671 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.020358 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.026506 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.021740 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.030681 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.014135 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.018919 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.009652 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012475 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.009857 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.012968 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.012140 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.018029 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.022215 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.019830 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.026356 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.011205 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017050 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.008867 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011097 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.014345 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.008900 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.018209 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.012822 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.015991 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.019685 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.009270 | | 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | 0.011036 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.013671 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.020358 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.026506 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.021740 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.030681 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.014135 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.018919 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.011841 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.011419 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.012968 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.017050 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.008867 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.011097 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.009832 | | 4 1 1 1 | 11 55 2 4 | 27 223 | 66415 | 0.008840 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.010616 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.011697 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.014345 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.008900 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.018209 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.012822 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.015991 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.019685 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.011049 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.015861 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.018396 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.016918 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.021177 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013337 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.008928 | | 3 1 2 1 | 12 40 1 3 | 76 152 | 57518 | 0.008840 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.010616 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.011697 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.009027 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.009199 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.010977 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.011089 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012660 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.009652 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012475 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.009857 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.015800 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.024203 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.032226 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.026759 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.038493 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.009374 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.018303 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.024572 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.011049 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.015861 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.018396 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.016918 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.021177 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.009270 | | 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | 0.011036 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.011841 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.011419 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.009329 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.009832 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.009280 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012729 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015806 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013019 | | 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | -0.009289 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.013337 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.008928 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.012140 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.018029 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.022215 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.019830 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.026356 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.011205 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.009329 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.009280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.195161 Printed all double excitations greater than 0.008746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4522 % Double Excitation Contribution : 4.5478 % ||T1||/||T2|| : 4.5813 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 | 96 | | -0.538660 | | 2 3 | 2 1 | 97 | | -0.370082 | | 3 2 | 1 1 | 65 | | 0.538660 | | 3 2 | 2 1 | 66 | | 0.370082 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 3 | 152 63 | 12304 | -0.010401 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010401 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.010401 | | 3 1 1 2 | 1 44 3 1 | 63 168 | 32795 | -0.010401 | | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.009044 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.009207 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.011016 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.011122 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.012708 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.013529 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.022680 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.031579 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.026220 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.038349 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.009268 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.018346 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.024533 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012717 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015788 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.013032 | | 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | -0.009281 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.013529 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.020196 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.026428 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.021682 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.030761 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.014239 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.019005 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.009709 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012562 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.009925 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.012929 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.015330 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.020824 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.018766 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.025763 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.011097 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016770 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.008731 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.010923 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.014428 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.008940 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.018298 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.012890 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.016064 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.019775 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.009317 | | 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | -0.011090 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.013529 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020196 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.026428 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.021682 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.030761 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.014239 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.019005 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.008715 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.011810 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.011392 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.012929 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016770 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.008731 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.010923 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.009586 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.008758 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.010933 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.014428 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.008940 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.018298 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.012890 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.016064 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.019775 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.010702 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.015330 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.018039 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.016517 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.021016 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013276 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.008966 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.008758 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.010933 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.009044 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.009207 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.011016 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.011122 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.012708 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.009709 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012562 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.009925 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.013529 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.022680 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.031579 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.026220 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.038349 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.009268 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.018346 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.024533 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.010702 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.015330 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.018039 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.016517 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.021016 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.009317 | | 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | 0.011090 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.008715 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.011810 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.011392 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.008758 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.009586 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.008729 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.012717 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015788 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013032 | | 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | 0.009281 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013276 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.008966 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.015330 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.020824 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.018766 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.025763 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.011097 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.008758 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.008729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.195399 Printed all double excitations greater than 0.008530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3571 % Double Excitation Contribution : 4.6429 % ||T1||/||T2|| : 4.5319 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 | 96 | | -0.412192 | | 2 3 | 2 1 | 97 | | 0.511611 | | 2 3 | 4 1 | 99 | | -0.202112 | | 3 2 | 1 1 | 65 | | -0.412227 | | 3 2 | 2 1 | 66 | | 0.511656 | | 3 2 | 4 1 | 68 | | -0.202130 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 2 1 3 | 152 64 | 12500 | -0.009872 | | 1 2 3 1 | 49 2 1 3 | 189 64 | 12537 | 0.009810 | | 3 1 1 2 | 2 9 3 1 | 64 133 | 25936 | 0.009809 | | 3 1 1 2 | 2 44 3 1 | 64 168 | 32796 | 0.009871 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.008753 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.009989 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.012072 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.016329 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.024899 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.018886 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.029813 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.015466 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.018903 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.009777 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.012069 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.010707 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.010326 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.012613 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.020331 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.014345 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.023495 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.012441 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.014347 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.009353 | | 4 1 1 1 | 14 37 4 3 | 62 149 | 57126 | 0.008776 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.018636 | | 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | -0.009413 | | 4 1 1 1 | 13 38 1 3 | 13 150 | 57203 | 0.010821 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.012336 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024303 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.030007 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.026452 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.036499 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.009626 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.016858 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.023562 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012226 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.015159 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | 0.012223 | | 4 1 1 1 | 10 38 4 3 | 58 150 | 57248 | -0.008941 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.010805 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.008874 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | -0.010867 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.011210 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.012240 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.014747 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.010496 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.012071 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.015822 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.010325 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.012612 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.020330 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.014343 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.023493 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.012440 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.014346 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.013188 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.008778 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.017120 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.011983 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.015565 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.018635 | | 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | -0.009412 | | 4 1 1 1 | 11 52 4 4 | 59 220 | 66069 | 0.010820 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.023560 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012225 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.015158 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | 0.012222 | | 4 1 1 1 | 9 53 1 4 | 9 221 | 66145 | -0.008940 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.012241 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.014748 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.010497 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.012072 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.015823 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.010329 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.010672 | | 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | 0.012041 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.009622 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.020980 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.024336 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.021983 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.029001 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.012732 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.018258 | | 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | 0.009329 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.012008 | | 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | 0.009214 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.008752 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.009988 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.009352 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.012071 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.016327 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.024897 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.018884 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.029810 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.015464 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.018902 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.009621 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.020978 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.024334 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.021981 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028999 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.012731 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.013189 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.008779 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.017122 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.011984 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.015566 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.011409 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.011092 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011956 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.013888 | | 2 1 3 1 | 23 42 1 3 | 118 154 | 57812 | -0.009353 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.009776 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.012068 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.010706 | | 2 1 3 1 | 13 51 1 4 | 108 219 | 65992 | 0.008775 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.010328 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.010671 | | 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | 0.012040 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.018256 | | 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | 0.009328 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.012007 | | 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | 0.009213 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.012334 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024301 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.030005 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.026450 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.036495 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.009625 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.016857 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.010805 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.008873 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | -0.010866 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.011209 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.011409 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.011091 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011955 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.013887 | | 3 2 2 2 | 5 1 1 1 | 69 225 | 66709 | -0.009352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.195302 Printed all double excitations greater than 0.008619 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 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 0.3302170610 8.9856633191 2 0.3346265027 9.1056503312 3 0.4056560320 11.0384621448 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.018795131681856 @@ 4 2 -107.014385689985104 @@ 4 3 -106.943356160627232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5528 % Double Excitation Contribution (+/-): 0.3315 % / 1.1157 % ||T1||/||T2|| : 8.2522 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 | 96 | | 0.529718 | | 2 3 | 2 1 | 97 | | 0.384649 | | 3 2 | 1 1 | 65 | | 0.529718 | | 3 2 | 2 1 | 66 | | 0.384650 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 3 | 152 63 | (-) 12304 | 0.005041 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.005105 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005105 | | 3 1 1 2 | 1 44 3 1 | 63 168 | (-) 32795 | 0.005041 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.005422 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.005477 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (+) 56856 | 0.004822 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.006257 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.006578 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.011045 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.015445 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.012845 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018863 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.009038 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.012097 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006280 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007811 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006428 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.005254 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.008959 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.009314 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.012528 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.007521 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.010295 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.012224 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.014969 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.005761 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.006971 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007536 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.009285 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.005115 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006150 | | 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | -0.004859 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.005617 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.006770 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.007765 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.010720 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.009589 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.013405 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.005837 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008755 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.005759 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.006051 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.007103 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.007633 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.009021 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.005361 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.006348 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.006730 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.007927 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.008217 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.009745 | | 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | -0.005468 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.005254 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.008959 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.012528 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.010295 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.014969 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.006971 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009285 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.005058 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.006199 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.005050 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.005964 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.005617 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.006770 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008755 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.005759 | | 4 1 1 1 | 1 55 1 4 | 1 223 | (-) 66389 | -0.004995 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.006163 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.006051 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.007103 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.007633 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.009021 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.005361 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.006348 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.006730 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.007927 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.008217 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.009745 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006322 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.005093 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.008569 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.007973 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.008367 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.010656 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.005450 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006799 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.006163 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.005422 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.005477 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (+) 65722 | 0.004822 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.006257 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006150 | | 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | -0.004859 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.006578 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.011045 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.015445 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.012845 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.018863 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.009038 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012097 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.006322 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.008569 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.007973 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.010656 | | 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | -0.005468 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.005058 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.006199 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.005050 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.005964 | | 2 1 3 1 | 17 40 1 3 | 112 152 | (-) 57554 | -0.004995 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.004850 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006280 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007811 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006428 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006799 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.007765 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.010720 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.009589 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.013404 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.005837 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.009314 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.005093 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.007521 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.012224 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008367 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.005115 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.004850 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.005761 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007536 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.005450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9308 Printed all single excitations greater than 0.198548 Printed all double excitations greater than 0.004812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4751 % Double Excitation Contribution (+/-): 0.3450 % / 1.1799 % ||T1||/||T2|| : 8.0360 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 | 96 | | -0.545600 | | 2 3 | 2 1 | 97 | | -0.376582 | | 3 2 | 1 1 | 65 | | 0.545600 | | 3 2 | 2 1 | 66 | | 0.376581 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 3 | 152 63 | (-) 12304 | 0.005218 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.005218 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | -0.005218 | | 3 1 1 2 | 1 44 3 1 | 63 168 | (-) 32795 | -0.005218 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.005581 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.005640 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (+) 56856 | 0.004966 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.006435 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.007956 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.012207 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.016321 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.013554 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.019570 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.009334 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.012514 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006490 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008068 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006639 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.005503 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.009354 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.009902 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.013001 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.007990 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.010660 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.012905 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.015415 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.005991 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.007158 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007901 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.009531 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.005387 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006291 | | 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | -0.004985 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.005467 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.006586 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.006019 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.008937 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.011150 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.009902 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.013344 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.005725 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008654 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.005676 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.006213 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.007307 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.007849 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.009274 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.005501 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.006530 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.006906 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008141 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.008449 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010017 | | 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | 0.005616 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.005503 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.009354 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.013001 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.010660 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.015415 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.007158 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009531 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.006030 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.005810 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.005467 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.006586 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008654 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.005676 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.005215 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.005930 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.006213 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.007307 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.007849 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.009274 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.005501 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.006530 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.006906 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008141 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.008449 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.010017 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006423 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.005233 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.008511 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.007991 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.008568 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.010435 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.005537 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006629 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.005215 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.005930 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.005581 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.005640 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (+) 65722 | -0.004966 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.006435 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006291 | | 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | 0.004985 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.007956 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.012207 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.016321 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.013554 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.019570 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.009334 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012514 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.006423 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.008511 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.007991 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.010435 | | 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | -0.005616 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.006030 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.005810 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.006490 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008068 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006639 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006629 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.006019 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.008937 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.011150 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.009902 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013344 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.005725 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.009902 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.005233 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.007990 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.012905 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.008568 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.005387 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.005991 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007901 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.005537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.004940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4510 % Double Excitation Contribution (+/-): 0.3862 % / 1.1629 % ||T1||/||T2|| : 7.9722 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 | 96 | | -0.438162 | | 2 3 | 2 1 | 97 | | 0.501319 | | 2 3 | 4 1 | 99 | | -0.207813 | | 3 2 | 1 1 | 65 | | -0.438155 | | 3 2 | 2 1 | 66 | | 0.501310 | | 3 2 | 4 1 | 68 | | -0.207810 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | 0.005302 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.005461 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.009902 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.013240 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.010615 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.015929 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.008154 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.010089 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.005209 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006419 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.005675 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011419 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008207 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.009565 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.010814 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.008699 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.008325 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.010858 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.012598 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.005581 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.006537 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.006334 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.007686 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.004990 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007645 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009156 | | 4 1 1 1 | 13 38 1 3 | 13 150 | (-) 57203 | -0.005316 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007567 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.009951 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.014658 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.012052 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017717 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.008309 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.011454 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.005967 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007421 | | 4 1 1 1 | 9 38 4 3 | 57 150 | (-) 57247 | -0.005978 | | 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.005522 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.005575 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.006458 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.006752 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.007804 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.005550 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.005444 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.006413 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.007140 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.008381 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.008208 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.010814 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.008325 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.012598 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.006537 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.007686 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.005542 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.006491 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.007019 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.008421 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.005891 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006447 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007649 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007645 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009156 | | 4 1 1 1 | 11 52 4 4 | 59 220 | (-) 66069 | -0.005316 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.011454 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.005967 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007422 | | 4 1 1 1 | 8 53 1 4 | 8 221 | (-) 66144 | -0.005978 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.005574 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.006458 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.006752 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.007804 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.005550 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.005444 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.006413 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.007140 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.008380 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.005070 | | 3 1 2 1 | 4 37 1 3 | 68 149 | (-) 57132 | -0.005222 | | 3 1 2 1 | 14 37 1 3 | 78 149 | (-) 57142 | -0.005904 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.006650 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.007882 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.009846 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.011886 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.005307 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.009704 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011386 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014016 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.005146 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.006300 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.007100 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.008843 | | 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | 0.005863 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.005302 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.004990 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.005462 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.009902 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.013240 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.010615 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.015929 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.008155 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.010089 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011419 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.006650 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.007882 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.011887 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.009704 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014016 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.006300 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.005542 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.006491 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.007019 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.008421 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.005890 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006447 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007649 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.005638 | | 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | 0.004991 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.006933 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.005209 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.006419 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.005675 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.005070 | | 2 1 3 1 | 19 51 1 4 | 114 219 | (-) 65998 | -0.005222 | | 2 1 3 1 | 29 51 1 4 | 124 219 | (-) 66008 | -0.005904 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.008843 | | 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | 0.005863 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007567 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.009951 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.014658 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.012052 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017717 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.008309 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.009566 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.009847 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.008699 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.005308 | | 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.005522 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.005638 | | 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | 0.004991 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.010858 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011386 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.006933 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.005581 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.005146 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.006334 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.007100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.004978 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster RSTAR energy : -107.3490121926634373 Iter. 1: Coupled cluster CC3 energy : -107.3599145601787228 Iter. 2: Coupled cluster CC3 energy : -107.3593393084386349 Iter. 3: Coupled cluster CC3 energy : -107.3594450256852895 Iter. 4: Coupled cluster CC3 energy : -107.3595185750939720 Iter. 5: Coupled cluster CC3 energy : -107.3595235838206747 Iter. 6: Coupled cluster CC3 energy : -107.3595168356336274 Iter. 7: Coupled cluster CC3 energy : -107.3595173861952929 Iter. 8: Coupled cluster CC3 energy : -107.3595179371853021 Iter. 9: Coupled cluster CC3 energy : -107.3595177508280472 Iter. 10: Coupled cluster CC3 energy : -107.3595178044640051 Iter. 11: Coupled cluster CC3 energy : -107.3595178133999610 CC3 energy converged to within 0.10D-07 is -107.359517813400 Final 2-norm of the CC vector function: 9.34913576D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9773941788 Total RSTAR energy: -107.3490121927 Total CC3 energy: -107.3595178134 +--------------------------------------------+ ! 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: 87940 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= 0.349764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2733706819 7.4387946578 2 0.3327839218 9.0555111541 3 0.3461620390 9.4195482410 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.086147131466291 @@ 1 2 -107.026733891634038 @@ 1 3 -107.013355774441308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1582 % Double Excitation Contribution : 8.8418 % ||T1||/||T2|| : 3.2109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.773414 | | 1 1 | 2 4 | 170 | | -0.214838 | | 1 1 | 3 4 | 171 | | 0.435267 | | 1 1 | 6 4 | 174 | | 0.196065 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.065759 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.065261 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.065759 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.065261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.190954 Printed all double excitations greater than 0.059470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2282 % Double Excitation Contribution : 7.7718 % ||T1||/||T2|| : 3.4448 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 | 225 | | -0.526966 | | 2 2 | 2 1 | 226 | | -0.366675 | | 3 3 | 1 1 | 256 | | 0.526966 | | 3 3 | 2 1 | 257 | | 0.366675 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | -0.011207 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | 0.012513 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.012450 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | -0.012891 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.013945 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.024073 | | 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | 0.014381 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | -0.013844 | | 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | -0.026942 | | 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | -0.017116 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.017707 | | 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | -0.011195 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.020262 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | -0.014328 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.023247 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.015217 | | 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.011207 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.012513 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.012450 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | 0.012891 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.013945 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.024073 | | 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | -0.014381 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.013844 | | 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | 0.026942 | | 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.017116 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.017707 | | 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | 0.011195 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020262 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | 0.014328 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.023247 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.015217 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | 0.024113 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.053216 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.053574 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.043978 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.050340 | | 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | 0.013279 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.021054 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.028351 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.013878 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.016538 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.012622 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | 0.025438 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.040696 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.036405 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.034850 | | 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | 0.011599 | | 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.012357 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.019885 | | 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011676 | | 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | 0.012693 | | 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | 0.019671 | | 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.015802 | | 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | -0.012593 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.018923 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.036632 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.028930 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.040504 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.017042 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.022151 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.013217 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.018923 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.019208 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.016117 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.026393 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.015261 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.036632 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.019208 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.028930 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.016117 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.040504 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.026393 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.017042 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.022151 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.015261 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.013217 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.024113 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.053216 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.053574 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.043978 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.050340 | | 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | -0.013279 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.021054 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.028351 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.013878 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.016538 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.012622 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.025438 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.040696 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.036405 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.034850 | | 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | -0.011599 | | 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.012357 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.019885 | | 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011676 | | 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | -0.012693 | | 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | -0.019671 | | 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.015802 | | 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | 0.012593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.192071 Printed all double excitations greater than 0.011151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0569 % Double Excitation Contribution : 8.9431 % ||T1||/||T2|| : 3.1909 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 | 225 | | 0.574551 | | 2 2 | 2 1 | 226 | | 0.310724 | | 3 3 | 1 1 | 256 | | 0.574551 | | 3 3 | 2 1 | 257 | | 0.310724 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.012060 | | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.012033 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.013458 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.013447 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.013850 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.014048 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.024323 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.015225 | | 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.028961 | | 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | 0.013582 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.019056 | | 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | -0.011969 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | 0.021751 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | -0.025149 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.012410 | | 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.012060 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.012033 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.013458 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.013447 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | 0.013850 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.014048 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.024323 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.015225 | | 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | 0.028961 | | 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.013582 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.019056 | | 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | -0.011969 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.021751 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.025149 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.012410 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.026801 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.055339 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.056229 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.045751 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.053756 | | 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.013790 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.023042 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.030424 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.014916 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.017727 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.013771 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.022392 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.032921 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.029374 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.027907 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.016094 | | 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.049722 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.050465 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.049953 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.039941 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.044857 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.018427 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.023863 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.013859 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.050465 | | 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.040529 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.028573 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.025687 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.022682 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | 0.012372 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.049953 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.028573 | | 3 2 3 2 | 3 3 1 1 | 258 227 | 33380 | -0.012486 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.039941 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.025687 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.044857 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.022682 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.018427 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.023863 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.012372 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.013859 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.026801 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.055339 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.056229 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.045751 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.053756 | | 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | -0.013790 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.023042 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.030424 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.014916 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.017727 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.013771 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.022392 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.032921 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.029374 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.027907 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.016094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.190848 Printed all double excitations greater than 0.011962 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= 0.346162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273378 7.439006 2 0.332787 9.055590 3 0.346172 9.419817 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.013345883713072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1714 % Double Excitation Contribution : 8.8286 % ||T1||/||T2|| : 3.2135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.773476 | | 1 1 | 2 4 | 170 | | -0.214854 | | 1 1 | 3 4 | 171 | | 0.435291 | | 1 1 | 6 4 | 174 | | 0.196076 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.065675 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.065220 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.065675 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.065220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.190967 Printed all double excitations greater than 0.059426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2360 % Double Excitation Contribution : 7.7640 % ||T1||/||T2|| : 3.4467 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 | 225 | | -0.527010 | | 2 2 | 2 1 | 226 | | -0.366669 | | 3 3 | 1 1 | 256 | | 0.527010 | | 3 3 | 2 1 | 257 | | 0.366669 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | -0.011202 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | 0.012509 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.012447 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | -0.012889 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.013932 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.024050 | | 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | 0.014368 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | -0.013833 | | 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | -0.026925 | | 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | -0.017106 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.017697 | | 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | -0.011189 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.020254 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | -0.014322 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.023241 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.015213 | | 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.011202 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.012509 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.012447 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | 0.012889 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.013932 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.024050 | | 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | -0.014368 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.013833 | | 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | 0.026925 | | 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.017106 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.017697 | | 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | 0.011189 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020254 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | 0.014322 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.023241 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.015213 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | 0.024087 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.053166 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.053535 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.043949 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.050321 | | 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | 0.013275 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.021049 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.028346 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.013876 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.016537 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.012623 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | 0.025417 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.040673 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.036384 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.034838 | | 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | 0.011595 | | 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.012354 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.019881 | | 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011675 | | 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | 0.012690 | | 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | 0.019667 | | 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.015801 | | 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | -0.012592 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.018903 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.036597 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.028907 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.040484 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.017037 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.022145 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.013215 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.018903 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.019190 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.016103 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.026379 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.015257 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.036597 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.019190 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.028907 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.016103 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.040484 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.026379 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.017037 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.022145 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.015257 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.013215 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.024087 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.053166 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.053535 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.043949 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.050321 | | 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | -0.013275 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.021049 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.028346 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.013876 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.016537 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.012623 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.025417 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.040673 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.036384 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.034838 | | 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | -0.011595 | | 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.012354 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.019881 | | 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011675 | | 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | -0.012690 | | 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | -0.019667 | | 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.015801 | | 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | 0.012592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.192079 Printed all double excitations greater than 0.011146 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0693 % Double Excitation Contribution : 8.9307 % ||T1||/||T2|| : 3.1933 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 | 225 | | 0.574594 | | 2 2 | 2 1 | 226 | | 0.310743 | | 3 3 | 1 1 | 256 | | 0.574594 | | 3 3 | 2 1 | 257 | | 0.310743 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.012054 | | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.012029 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.013454 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.013443 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.013848 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.014031 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.024295 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.015210 | | 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.028938 | | 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | 0.013572 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.019044 | | 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | -0.011964 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | 0.021741 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | -0.025140 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.012406 | | 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.012054 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.012029 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.013454 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.013443 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | 0.013848 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.014031 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.024295 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.015210 | | 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | 0.028938 | | 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.013572 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.019044 | | 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | -0.011964 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.021741 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.025140 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.012406 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.026768 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.055280 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.056179 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.045716 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.053731 | | 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.013785 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.023036 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.030418 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.014914 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.017726 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.013771 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.022370 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.032895 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.029352 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.027896 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.016091 | | 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.049655 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.050405 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.049902 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.039905 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.044832 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.018420 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.023858 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.013859 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.050405 | | 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.040485 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.028547 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.025664 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.022671 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | 0.012369 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.049902 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.028547 | | 3 2 3 2 | 3 3 1 1 | 258 227 | 33380 | -0.012476 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.039905 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.025664 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.044832 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.022671 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.018420 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.023858 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.012369 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.013859 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.026768 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.055280 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.056179 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.045716 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.053731 | | 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | -0.013785 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.023036 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.030418 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.014914 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.017726 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.013771 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.022370 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.032895 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.029352 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.027896 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.016091 | | 1 2 2 1 | 28 1 1 3 | 152 63 | 52580 | -0.011959 | | 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.011959 | | 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | 0.011959 | | 1 3 3 1 | 28 1 1 3 | 168 63 | 74438 | 0.011959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.190860 Printed all double excitations greater than 0.011954 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= 0.332787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273408 7.439820 2 0.332788 9.055614 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.026730116522302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2197 % Double Excitation Contribution : 8.7803 % ||T1||/||T2|| : 3.2232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.773696 | | 1 1 | 2 4 | 170 | | -0.214912 | | 1 1 | 3 4 | 171 | | 0.435391 | | 1 1 | 6 4 | 174 | | 0.196110 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.065367 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.065066 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.065367 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.065066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.191018 Printed all double excitations greater than 0.059263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2652 % Double Excitation Contribution : 7.7348 % ||T1||/||T2|| : 3.4538 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 | 225 | | -0.527131 | | 2 2 | 2 1 | 226 | | -0.366691 | | 3 3 | 1 1 | 256 | | 0.527131 | | 3 3 | 2 1 | 257 | | 0.366691 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | -0.011190 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | 0.012504 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.012444 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | -0.012896 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.013870 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.023953 | | 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | 0.014311 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | -0.013789 | | 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | -0.026853 | | 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | -0.017062 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.017662 | | 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | -0.011167 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.020231 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | -0.014305 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.023228 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.015201 | | 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.011190 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.012504 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.012444 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | 0.012896 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.013870 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.023953 | | 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | -0.014311 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.013789 | | 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | 0.026853 | | 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.017062 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.017662 | | 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | 0.011167 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020231 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | 0.014305 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.023228 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.015201 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | 0.023990 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.052979 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.053383 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.043835 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.050251 | | 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | 0.013251 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.021040 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.028333 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.013876 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.016542 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.012633 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | 0.025341 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.040570 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.036305 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.034792 | | 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | 0.011575 | | 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.012349 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.019870 | | 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011675 | | 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | 0.012671 | | 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | 0.019633 | | 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.015792 | | 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | -0.012582 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.018816 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.036455 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.028807 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.040404 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.017024 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.022130 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.013218 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.018816 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.019118 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.016054 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.026326 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.015243 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.036455 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.019118 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.028807 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.016054 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.040404 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.026326 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.017024 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.022130 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.015243 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.013218 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.023990 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.052979 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.053383 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.043835 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.050251 | | 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | -0.013251 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.021040 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.028333 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.013876 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.016542 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.012633 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.025341 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.040570 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.036305 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.034792 | | 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | -0.011575 | | 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.012349 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.019870 | | 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011675 | | 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | -0.012671 | | 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | -0.019633 | | 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.015792 | | 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | 0.012582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.192110 Printed all double excitations greater than 0.011125 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273549 7.443657 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273550 7.443666 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 -107.085968115899078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4202 % Double Excitation Contribution : 8.5798 % ||T1||/||T2|| : 3.2642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.774428 | | 1 1 | 2 4 | 170 | | -0.215467 | | 1 1 | 3 4 | 171 | | 0.435747 | | 1 1 | 6 4 | 174 | | 0.196259 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.064064 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.064395 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.064064 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.064395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.191228 Printed all double excitations greater than 0.058583 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 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= 0.330218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2720371301 7.4025068654 2 0.3247176106 8.8360156616 3 0.3300194295 8.9802854938 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.087480683342633 @@ 1 2 -107.034800202805968 @@ 1 3 -107.029498383867391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4826 % Double Excitation Contribution (+/-): 1.2413 % / 2.2761 % ||T1||/||T2|| : 5.2374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.787964 | | 1 1 | 2 4 | 170 | | -0.225733 | | 1 1 | 3 4 | 171 | | 0.447237 | | 1 1 | 6 4 | 174 | | 0.205365 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007758 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.008800 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.008807 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.010570 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.009430 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.011464 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.012002 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.021319 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.012697 | | 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | 0.024137 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.017441 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.011004 | | 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | -0.007537 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.020243 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.023148 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.012352 | | 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | 0.011452 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.011688 | | 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.012996 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.009614 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.011676 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.012838 | | 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.007774 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.016668 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.018217 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.025294 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.027848 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.030146 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.033314 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.025429 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.028207 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.028528 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.033147 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.008257 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.008815 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.009545 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.010992 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.015049 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.017515 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.008258 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.009203 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.012079 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.007525 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | -0.007809 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.009249 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.007697 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.009337 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.009002 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.010084 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.013973 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.015749 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.016185 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.018183 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.014657 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.016463 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.015676 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.018420 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.008611 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.010038 | | 2 1 2 1 | 3 6 1 4 | 227 174 | (-) 25825 | 0.007608 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.007913 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.008065 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.016668 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.018217 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.025294 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.027848 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.030146 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.033314 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.025429 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.028207 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.028528 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.033147 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.008257 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.008815 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.009545 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.010992 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.015049 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.017515 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.008258 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.009203 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.012079 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.007525 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | -0.007809 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.009249 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.007697 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.009337 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.009002 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.010084 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.013973 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.015749 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.016185 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.018183 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.014657 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.016463 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.015676 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.018420 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.008611 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.010038 | | 3 1 3 1 | 3 6 1 4 | 258 174 | (-) 33327 | 0.007608 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.007913 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.008065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196451 Printed all double excitations greater than 0.007502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5903 % Double Excitation Contribution (+/-): 1.0245 % / 1.3852 % ||T1||/||T2|| : 6.3638 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 | 225 | | 0.507735 | | 2 2 | 2 1 | 226 | | 0.387979 | | 2 2 | 3 1 | 227 | | -0.199825 | | 3 3 | 1 1 | 256 | | 0.507735 | | 3 3 | 2 1 | 257 | | 0.387979 | | 3 3 | 3 1 | 258 | | -0.199825 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.006409 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.006461 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.010634 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.010991 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.007261 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.006848 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.006302 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.006567 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.011733 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.012702 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.008071 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.008770 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.007494 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.008330 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008680 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.009633 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.006813 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.007401 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.009798 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.011080 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.007039 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.007927 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.006409 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.006461 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.010634 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.010991 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.007261 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.006848 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.006302 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.006567 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.011733 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.012702 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.008071 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.008770 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.007494 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.008330 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.008680 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.009633 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006813 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007401 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.009798 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.011080 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.007039 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.007927 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.009274 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.018791 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.015299 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.022637 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.010096 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.013281 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006605 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007975 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.010520 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.009092 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.015986 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.006625 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009905 | | 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.006283 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | 0.006523 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.019908 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.022003 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.008346 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.021327 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.016652 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.017053 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.013263 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017946 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.018921 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.006913 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.008050 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.009107 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.010460 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.006275 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.022003 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.008346 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.022041 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.017277 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.009213 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.015496 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.007873 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013446 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.013211 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.007013 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007770 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.021327 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.016652 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.017277 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.009213 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.011628 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.008553 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.006897 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.017053 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.013263 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.015496 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.007873 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.008553 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.009468 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.017946 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.018921 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013446 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.013211 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.006897 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.006913 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.008050 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.009107 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.010460 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.007013 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007770 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.006275 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.009274 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.018791 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.015299 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.022637 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.010096 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013281 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006605 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007975 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.010520 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.009092 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015986 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.006625 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.009905 | | 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | -0.006283 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.006523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.197576 Printed all double excitations greater than 0.006209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4139 % Double Excitation Contribution (+/-): 0.6271 % / 1.9590 % ||T1||/||T2|| : 6.1375 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 | 225 | | 0.528348 | | 2 2 | 2 1 | 226 | | 0.381944 | | 3 3 | 1 1 | 256 | | -0.528348 | | 3 3 | 2 1 | 257 | | -0.381944 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | -0.006459 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.006480 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.006931 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.010796 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.011941 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.006660 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.007378 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.006909 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.012028 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.013426 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.007688 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.008886 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.007776 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.008827 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008913 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010135 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.006529 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.007454 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.010077 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.011632 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.006754 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.007928 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | 0.006459 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.006480 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.006931 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.010796 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.011941 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | 0.006660 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.007378 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.006909 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.012028 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.013426 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.007688 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.008886 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.007776 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.008827 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008913 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.010135 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006529 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007454 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.010077 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.011632 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.006754 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.007928 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.010136 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.020169 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.016328 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023906 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.010593 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.013940 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006920 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.008345 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.010932 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.009330 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.016172 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.006595 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009918 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.022100 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.008520 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.024278 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.016535 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.023884 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.012927 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.019319 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017814 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021127 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.007205 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.008448 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.009335 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.011232 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.006549 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.008520 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.024278 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.023611 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.008795 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.018507 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.007460 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.016644 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.011937 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.015029 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006695 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.008166 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.016535 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.023884 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.008795 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.018507 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.011833 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | -0.008907 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | 0.007097 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.012927 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.019319 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.007460 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.016644 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | -0.008907 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | -0.009811 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.017814 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021127 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.011937 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.015029 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | 0.007097 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.007205 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.008448 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.009335 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.011232 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006695 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.008166 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.006549 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.010136 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.020169 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.016328 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023906 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.010593 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.013940 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.006920 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.008345 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.010932 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.009330 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.016172 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.006595 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.197397 Printed all double excitations greater than 0.006433 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= 0.330019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272035 7.402440 2 0.324716 8.835969 3 0.330018 8.980238 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.029500128119651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4826 % Double Excitation Contribution (+/-): 1.2413 % / 2.2761 % ||T1||/||T2|| : 5.2374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.787964 | | 1 1 | 2 4 | 170 | | -0.225733 | | 1 1 | 3 4 | 171 | | 0.447237 | | 1 1 | 6 4 | 174 | | 0.205365 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007758 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.008800 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.008807 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.010570 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.009430 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.011464 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.012002 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.021319 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.012697 | | 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | 0.024137 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.017441 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.011004 | | 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | -0.007537 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.020243 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.023148 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.012352 | | 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | 0.011452 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.011688 | | 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.012996 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.009614 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.011676 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.012838 | | 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.007774 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.016668 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.018217 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.025294 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.027848 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.030146 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.033314 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.025429 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.028207 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.028528 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.033147 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.008257 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.008815 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.009545 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.010992 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.015049 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.017515 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.008258 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.009203 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.012079 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.007525 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | -0.007809 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.009249 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.007697 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.009337 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.009002 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.010084 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.013973 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.015749 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.016185 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.018183 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.014657 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.016463 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.015676 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.018420 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.008611 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.010038 | | 2 1 2 1 | 3 6 1 4 | 227 174 | (-) 25825 | 0.007608 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.007913 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.008065 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.016668 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.018217 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.025294 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.027848 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.030146 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.033314 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.025429 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.028207 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.028528 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.033147 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.008257 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.008815 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.009545 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.010992 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.015049 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.017515 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.008258 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.009203 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.012079 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.007525 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | -0.007809 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.009249 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.007697 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.009337 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.009002 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.010084 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.013973 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.015749 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.016185 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.018183 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.014657 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.016463 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.015676 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.018420 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.008611 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.010038 | | 3 1 3 1 | 3 6 1 4 | 258 174 | (-) 33327 | 0.007608 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.007913 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.008065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196451 Printed all double excitations greater than 0.007502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5903 % Double Excitation Contribution (+/-): 1.0245 % / 1.3852 % ||T1||/||T2|| : 6.3638 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 | 225 | | 0.507735 | | 2 2 | 2 1 | 226 | | 0.387979 | | 2 2 | 3 1 | 227 | | -0.199825 | | 3 3 | 1 1 | 256 | | 0.507735 | | 3 3 | 2 1 | 257 | | 0.387979 | | 3 3 | 3 1 | 258 | | -0.199825 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.006409 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.006461 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.010634 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.010991 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.007261 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.006848 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.006302 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.006567 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.011733 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.012702 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.008071 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.008770 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.007494 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.008330 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008680 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.009633 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.006813 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.007401 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.009798 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.011080 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.007039 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.007927 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.006409 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.006461 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.010634 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.010991 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.007261 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.006848 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.006302 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.006567 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.011733 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.012702 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.008071 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.008770 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.007494 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.008330 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.008680 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.009633 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006813 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007401 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.009798 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.011080 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.007039 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.007927 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.009274 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.018791 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.015299 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.022637 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.010096 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.013281 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006605 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007975 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.010520 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.009092 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.015986 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.006625 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009905 | | 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.006283 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | 0.006523 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.019908 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.022003 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.008346 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.021327 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.016652 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.017053 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.013263 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017946 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.018921 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.006913 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.008050 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.009107 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.010460 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.006275 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.022003 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.008346 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.022041 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.017277 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.009213 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.015496 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.007873 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013446 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.013211 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.007013 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007770 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.021327 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.016652 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.017277 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.009213 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.011628 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.008553 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.006897 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.017053 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.013263 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.015496 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.007873 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.008553 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.009468 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.017946 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.018921 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013446 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.013211 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.006897 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.006913 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.008050 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.009107 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.010460 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.007013 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007770 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.006275 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.009274 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.018791 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.015299 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.022637 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.010096 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013281 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006605 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007975 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.010520 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.009092 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015986 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.006625 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.009905 | | 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | -0.006283 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.006523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.197576 Printed all double excitations greater than 0.006209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4139 % Double Excitation Contribution (+/-): 0.6271 % / 1.9590 % ||T1||/||T2|| : 6.1375 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 | 225 | | 0.528348 | | 2 2 | 2 1 | 226 | | 0.381944 | | 3 3 | 1 1 | 256 | | -0.528348 | | 3 3 | 2 1 | 257 | | -0.381944 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | -0.006459 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.006480 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.006931 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.010796 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.011941 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.006660 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.007378 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.006909 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.012028 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.013426 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.007688 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.008886 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.007776 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.008827 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008913 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010135 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.006529 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.007454 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.010077 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.011632 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.006754 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.007928 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | 0.006459 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.006480 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.006931 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.010796 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.011941 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | 0.006660 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.007378 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.006909 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.012028 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.013426 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.007688 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.008886 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.007776 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.008827 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008913 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.010135 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006529 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007454 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.010077 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.011632 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.006754 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.007928 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.010136 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.020169 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.016328 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023906 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.010593 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.013940 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006920 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.008345 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.010932 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.009330 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.016172 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.006595 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009918 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.022100 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.008520 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.024278 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.016535 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.023884 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.012927 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.019319 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017814 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021127 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.007205 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.008448 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.009335 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.011232 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.006549 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.008520 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.024278 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.023611 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.008795 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.018507 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.007460 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.016644 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.011937 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.015029 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006695 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.008166 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.016535 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.023884 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.008795 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.018507 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.011833 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | -0.008907 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | 0.007097 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.012927 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.019319 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.007460 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.016644 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | -0.008907 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | -0.009811 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.017814 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021127 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.011937 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.015029 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | 0.007097 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.007205 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.008448 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.009335 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.011232 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006695 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.008166 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.006549 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.010136 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.020169 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.016328 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023906 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.010593 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.013940 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.006920 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.008345 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.010932 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.009330 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.016172 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.006595 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.197397 Printed all double excitations greater than 0.006433 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= 0.324716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272059 7.403111 2 0.324718 8.836038 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.034799390130544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4918 % Double Excitation Contribution (+/-): 1.2376 % / 2.2706 % ||T1||/||T2|| : 5.2445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.788021 | | 1 1 | 2 4 | 170 | | -0.225717 | | 1 1 | 3 4 | 171 | | 0.447242 | | 1 1 | 6 4 | 174 | | 0.205370 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007752 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.008792 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.008800 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.010563 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.009425 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.011460 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.011979 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.021277 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.012676 | | 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | 0.024109 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.017423 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.010993 | | 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | -0.007532 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.020228 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.023136 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.012345 | | 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | 0.011452 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.011670 | | 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.012982 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.009603 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.011668 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.012834 | | 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.007771 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.016623 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.018170 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.025235 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.027786 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.030086 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.033251 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.025384 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.028160 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.028496 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.033112 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.008248 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.008807 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.009539 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.010985 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.015040 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.017506 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.008256 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.009202 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.012077 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.007510 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | -0.007795 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.009232 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.007689 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.009327 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.008981 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.010062 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.013943 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.015717 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.016156 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.018152 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.014632 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.016438 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.015660 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.018402 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.008606 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.010033 | | 2 1 2 1 | 3 6 1 4 | 227 174 | (-) 25825 | 0.007598 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.007903 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.008059 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.016623 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.018170 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.025235 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.027786 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.030086 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.033251 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.025384 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.028160 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.028496 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.033112 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.008248 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.008807 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.009539 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.010985 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.015040 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.017506 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.008256 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.009202 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.012077 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.007510 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | -0.007795 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.009232 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.007689 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.009327 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.008981 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.010062 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.013943 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.015717 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.016156 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.018152 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.014632 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.016438 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.015660 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.018402 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.008606 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.010033 | | 3 1 3 1 | 3 6 1 4 | 258 174 | (-) 33327 | 0.007598 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.007903 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.008059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.196460 Printed all double excitations greater than 0.007492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5944 % Double Excitation Contribution (+/-): 1.0223 % / 1.3833 % ||T1||/||T2|| : 6.3694 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 | 225 | | 0.507763 | | 2 2 | 2 1 | 226 | | 0.387982 | | 2 2 | 3 1 | 227 | | -0.199821 | | 3 3 | 1 1 | 256 | | 0.507763 | | 3 3 | 2 1 | 257 | | 0.387982 | | 3 3 | 3 1 | 258 | | -0.199821 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.006397 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.006451 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.010614 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.010972 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.007251 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.006839 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.006292 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.006557 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.011718 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.012688 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.008063 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.008763 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.007485 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.008322 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008674 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.009626 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.006809 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.007398 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.009793 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.011076 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.007036 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.007925 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.006397 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.006451 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.010614 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.010972 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.007251 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.006839 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.006292 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.006557 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.011718 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.012688 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.008063 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.008763 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.007485 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.008322 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.008674 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.009626 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006809 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007398 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.009793 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.011076 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.007036 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.007925 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.009259 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.018764 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.015281 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.022622 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.010092 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.013277 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006604 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007975 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.010508 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.009085 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.015976 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.006623 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009903 | | 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.006283 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | 0.006520 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.019865 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.021964 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.008330 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.021293 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.016625 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.017032 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.013246 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017930 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.018905 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.006909 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.008046 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.009104 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.010457 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.006275 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.021964 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.008330 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.022008 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.017256 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.009200 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.015479 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.007864 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013437 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.013202 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.007011 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007768 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.021293 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.016625 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.017256 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.009200 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.011618 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.008546 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.006894 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.017032 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.013246 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.015479 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.007864 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.008546 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.009459 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.017930 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.018905 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013437 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.013202 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.006894 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.006909 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.008046 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.009104 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.010457 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.007011 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007768 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.006275 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.009259 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.018764 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.015281 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.022622 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.010092 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013277 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006604 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007975 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.010508 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.009085 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015976 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.006623 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.009903 | | 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | -0.006283 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.006520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.197580 Printed all double excitations greater than 0.006204 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272164 7.405950 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272165 7.405983 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 -107.087352927244311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5781 % Double Excitation Contribution (+/-): 1.1994 % / 2.2226 % ||T1||/||T2|| : 5.3125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.788286 | | 1 1 | 2 4 | 170 | | -0.225936 | | 1 1 | 3 4 | 171 | | 0.447369 | | 1 1 | 6 4 | 174 | | 0.205438 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007733 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.008743 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.008763 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.010538 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.009409 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.011475 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.011779 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.020952 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.012523 | | 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | 0.023865 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.017286 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.010920 | | 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | -0.007500 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.020132 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.023076 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.012328 | | 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | 0.011486 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.011492 | | 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.012855 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.009529 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.011615 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.012799 | | 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.007757 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.016143 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.017729 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.024597 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.027201 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.029461 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.032656 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.024906 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.027718 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.028176 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.032801 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.008142 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.008711 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.009506 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.010955 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.014967 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.017438 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.008246 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.009200 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.012073 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | -0.007642 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.009089 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.007612 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.009254 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.008724 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.009827 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.013602 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.015408 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.015824 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.017836 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.014375 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.016204 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.015487 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.018234 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.008564 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.009993 | | 2 1 2 1 | 3 6 1 4 | 227 174 | (-) 25825 | 0.007472 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.007813 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.007993 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.016143 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.017729 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.024597 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.027201 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.029461 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.032656 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.024906 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.027718 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.028176 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.032801 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.008142 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.008711 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.009506 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.010955 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.014967 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.017438 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.008246 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.009200 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.012073 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | -0.007642 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.009089 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.007612 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.009254 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.008724 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.009827 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.013602 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.015408 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.015824 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.017836 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.014375 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.016204 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.015487 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.018234 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.008564 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.009993 | | 3 1 3 1 | 3 6 1 4 | 258 174 | (-) 33327 | 0.007472 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.007813 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.007993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.196548 Printed all double excitations greater than 0.007399 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 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= 0.351094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2679954159 7.2925262279 2 0.3402609175 9.2589705577 3 0.3498262423 9.5192562852 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.091522397526020 @@ 2 2 -107.019256895900696 @@ 2 3 -107.009691571126396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4403 % Double Excitation Contribution : 8.5597 % ||T1||/||T2|| : 3.2684 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 | 125 | | 0.777327 | | 1 2 | 2 1 | 126 | | -0.220546 | | 1 2 | 3 1 | 127 | | 0.428643 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | -0.058578 | | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.071471 | | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.061291 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.073687 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.063082 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.061812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.191249 Printed all double excitations greater than 0.058514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7203 % Double Excitation Contribution : 8.2797 % ||T1||/||T2|| : 3.3283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.739135 | | 2 1 | 2 4 | 95 | | 0.521015 | | 2 1 | 3 4 | 96 | | -0.221634 | | 2 1 | 4 4 | 97 | | -0.201604 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.061656 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.061280 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.062667 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.062164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.191541 Printed all double excitations greater than 0.057549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9685 % Double Excitation Contribution : 8.0315 % ||T1||/||T2|| : 3.3839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 126 | | 0.787829 | | 1 2 | 3 1 | 127 | | 0.206389 | | 1 2 | 4 1 | 128 | | 0.345430 | | 1 2 | 7 1 | 131 | | -0.270434 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.072836 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.074104 | | 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | 0.063277 | | 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.061689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.191800 Printed all double excitations greater than 0.056680 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= 0.349826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267994 7.292485 2 0.340265 9.259072 3 0.349827 9.519265 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.009691232728230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4404 % Double Excitation Contribution : 8.5596 % ||T1||/||T2|| : 3.2684 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 | 125 | | 0.777327 | | 1 2 | 2 1 | 126 | | -0.220549 | | 1 2 | 3 1 | 127 | | 0.428643 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | -0.058577 | | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.071470 | | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.061290 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.073686 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.063081 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.061812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.191249 Printed all double excitations greater than 0.058514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7240 % Double Excitation Contribution : 8.2760 % ||T1||/||T2|| : 3.3291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.739163 | | 2 1 | 2 4 | 95 | | 0.521016 | | 2 1 | 3 4 | 96 | | -0.221646 | | 2 1 | 4 4 | 97 | | -0.201591 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.061631 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.061268 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.062643 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.062153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.191545 Printed all double excitations greater than 0.057536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9720 % Double Excitation Contribution : 8.0280 % ||T1||/||T2|| : 3.3847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 126 | | 0.787841 | | 1 2 | 3 1 | 127 | | 0.206401 | | 1 2 | 4 1 | 128 | | 0.345437 | | 1 2 | 7 1 | 131 | | -0.270452 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.072812 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.074091 | | 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | 0.063256 | | 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.061677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.191804 Printed all double excitations greater than 0.056668 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= 0.340265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268006 7.292811 2 0.340275 9.259367 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.019242343270392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4727 % Double Excitation Contribution : 8.5273 % ||T1||/||T2|| : 3.2752 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 | 125 | | 0.777468 | | 1 2 | 2 1 | 126 | | -0.220586 | | 1 2 | 3 1 | 127 | | 0.428724 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.071277 | | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.061150 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.073587 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.062865 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.061705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9268 Printed all single excitations greater than 0.191283 Printed all double excitations greater than 0.058403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7519 % Double Excitation Contribution : 8.2481 % ||T1||/||T2|| : 3.3353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.739312 | | 2 1 | 2 4 | 95 | | 0.521067 | | 2 1 | 3 4 | 96 | | -0.221675 | | 2 1 | 4 4 | 97 | | -0.201576 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.061443 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.061174 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.062459 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.062060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191574 Printed all double excitations greater than 0.057439 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268080 7.294815 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.091438281455083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6738 % Double Excitation Contribution : 8.3262 % ||T1||/||T2|| : 3.3182 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 | 125 | | 0.778369 | | 1 2 | 2 1 | 126 | | -0.220853 | | 1 2 | 3 1 | 127 | | 0.429132 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.070082 | | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.060277 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.072968 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.061497 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.061007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9274 Printed all single excitations greater than 0.191493 Printed all double excitations greater than 0.057710 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 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= 0.347803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2662132990 7.2440323613 2 0.3385036611 9.2111531777 3 0.3470502730 9.4437183191 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.093304514385153 @@ 2 2 -107.021014152335411 @@ 2 3 -107.012467540386893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9790 % Double Excitation Contribution (+/-): 0.8635 % / 2.1575 % ||T1||/||T2|| : 5.6658 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 | 125 | | 0.789498 | | 1 2 | 2 1 | 126 | | -0.239854 | | 1 2 | 3 1 | 127 | | 0.438626 | | 1 2 | 6 1 | 130 | | 0.197341 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.035417 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.036873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.196956 Printed all double excitations greater than 0.034762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9252 % Double Excitation Contribution (+/-): 0.9860 % / 2.0889 % ||T1||/||T2|| : 5.6144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.746857 | | 2 1 | 2 4 | 95 | | 0.541566 | | 2 1 | 3 4 | 96 | | -0.237354 | | 2 1 | 4 4 | 97 | | -0.219030 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.008439 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.008150 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.010174 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007174 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.008588 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.010822 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.012015 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.020226 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.011229 | | 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.023199 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.016561 | | 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.009184 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.015651 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.016567 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.023350 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024937 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.028569 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.031074 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.022688 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.024757 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026877 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030923 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.010137 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.011363 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013842 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016072 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007532 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008389 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.011048 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.007991 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.013243 | | 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.008275 | | 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.015626 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.011223 | | 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.007456 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013492 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.015325 | | 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.008442 | | 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007821 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.009909 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016696 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.013639 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.020484 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.011121 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.018095 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.018146 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021508 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.010089 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011657 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008279 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.010579 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.011345 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.016329 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.017573 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.018971 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.020929 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.016712 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.018207 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018449 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021408 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009956 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011544 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008139 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007074 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007276 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007237 | | 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007358 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.008014 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018543 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.022053 | | 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.010507 | | 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010356 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.015764 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.012821 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.024403 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.025009 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.030893 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.019355 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.024633 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.026725 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.031069 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.010147 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.011339 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.013936 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.016144 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.007569 | | 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007690 | | 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | 0.007362 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.008435 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.008642 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.011152 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | -0.007063 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.008077 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.007095 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.008427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.196901 Printed all double excitations greater than 0.007014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1569 % Double Excitation Contribution (+/-): 0.8073 % / 2.0359 % ||T1||/||T2|| : 5.8457 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 | 125 | | 0.230163 | | 1 2 | 2 1 | 126 | | 0.782669 | | 1 2 | 3 1 | 127 | | 0.206273 | | 1 2 | 4 1 | 128 | | 0.369140 | | 1 2 | 7 1 | 131 | | -0.299306 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.034359 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.035940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197136 Printed all double excitations greater than 0.033723 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= 0.347050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266205 7.243815 2 0.338496 9.210932 3 0.347043 9.443516 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.012474988240072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9790 % Double Excitation Contribution (+/-): 0.8635 % / 2.1575 % ||T1||/||T2|| : 5.6658 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 | 125 | | 0.789499 | | 1 2 | 2 1 | 126 | | -0.239850 | | 1 2 | 3 1 | 127 | | 0.438627 | | 1 2 | 6 1 | 130 | | 0.197342 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.035417 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.036873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.196956 Printed all double excitations greater than 0.034762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9252 % Double Excitation Contribution (+/-): 0.9860 % / 2.0889 % ||T1||/||T2|| : 5.6144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.746857 | | 2 1 | 2 4 | 95 | | 0.541566 | | 2 1 | 3 4 | 96 | | -0.237354 | | 2 1 | 4 4 | 97 | | -0.219030 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.008439 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.008150 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.010174 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007174 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.008588 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.010822 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.012015 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.020226 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.011229 | | 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.023199 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.016561 | | 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.009184 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.015651 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.016567 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.023350 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024937 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.028569 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.031074 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.022689 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.024757 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026877 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030923 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.010137 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.011363 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013842 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016072 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007532 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008389 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.011048 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.007991 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.013243 | | 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.008275 | | 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.015626 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.011223 | | 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.007456 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013492 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.015325 | | 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.008442 | | 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007821 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.009909 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016696 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.013639 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.020484 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.011121 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.018095 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.018146 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021508 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.010089 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011657 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008279 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.010579 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.011345 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.016329 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.017573 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.018971 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.020929 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.016712 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.018207 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018449 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021408 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009956 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011544 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008139 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007074 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007276 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007237 | | 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007358 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.008014 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018543 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.022053 | | 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.010507 | | 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010356 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.015764 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.012821 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.024403 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.025009 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.030893 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.019355 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.024633 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.026725 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.031069 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.010147 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.011339 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.013936 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.016144 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.007569 | | 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007690 | | 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | 0.007362 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.008435 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.008642 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.011152 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | -0.007063 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.008077 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.007095 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.008427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.196901 Printed all double excitations greater than 0.007014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1569 % Double Excitation Contribution (+/-): 0.8073 % / 2.0359 % ||T1||/||T2|| : 5.8457 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 | 125 | | 0.230159 | | 1 2 | 2 1 | 126 | | 0.782670 | | 1 2 | 3 1 | 127 | | 0.206271 | | 1 2 | 4 1 | 128 | | 0.369141 | | 1 2 | 7 1 | 131 | | -0.299307 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.034359 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.035940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197136 Printed all double excitations greater than 0.033723 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= 0.338496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266218 7.244151 2 0.338513 9.211398 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.021005154691267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9903 % Double Excitation Contribution (+/-): 0.8596 % / 2.1501 % ||T1||/||T2|| : 5.6768 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 | 125 | | 0.789550 | | 1 2 | 2 1 | 126 | | -0.239876 | | 1 2 | 3 1 | 127 | | 0.438654 | | 1 2 | 6 1 | 130 | | 0.197338 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.035331 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.036828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.196967 Printed all double excitations greater than 0.034697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9369 % Double Excitation Contribution (+/-): 0.9816 % / 2.0816 % ||T1||/||T2|| : 5.6255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.746925 | | 2 1 | 2 4 | 95 | | 0.541593 | | 2 1 | 3 4 | 96 | | -0.237374 | | 2 1 | 4 4 | 97 | | -0.218986 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.008430 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.008144 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.010170 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007172 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.008586 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.010825 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.011979 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.020172 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.011205 | | 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.023158 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.016538 | | 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.009173 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.015576 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.016497 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.023253 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024845 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.028468 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.030977 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.022618 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.024689 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026828 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030874 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.010129 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.011356 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013833 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016064 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007532 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008391 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.011049 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.007970 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.013211 | | 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.008260 | | 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.015601 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.011209 | | 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.007447 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013482 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.015318 | | 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.008439 | | 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007824 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.009866 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016641 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.013595 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.020428 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.011094 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.018054 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.018116 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021477 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.010082 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011650 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008278 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.010535 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.011304 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.016270 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.017519 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.018912 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.020872 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.016667 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.018166 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018418 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021378 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009949 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011538 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008139 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007063 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007267 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007225 | | 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007349 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.008009 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018526 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.022042 | | 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.010504 | | 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010360 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.015692 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.012768 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.024311 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.024920 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.030798 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.019297 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.024565 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.026677 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.031019 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.010140 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.011331 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.013928 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.016135 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.007568 | | 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007691 | | 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | 0.007351 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.008429 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.008644 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.011152 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | -0.007048 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.008064 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.007087 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.008420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.196913 Printed all double excitations greater than 0.007001 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266255 7.245168 Converged root to diff. -0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.093262795834164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0730 % Double Excitation Contribution (+/-): 0.8307 % / 2.0963 % ||T1||/||T2|| : 5.7588 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 | 125 | | 0.789811 | | 1 2 | 2 1 | 126 | | -0.240121 | | 1 2 | 3 1 | 127 | | 0.438778 | | 1 2 | 6 1 | 130 | | 0.197378 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.034704 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.036486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.197051 Printed all double excitations greater than 0.034217 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 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= 0.351094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2679954159 7.2925262279 2 0.3402609175 9.2589705577 3 0.3498262423 9.5192562852 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.091522397525978 @@ 3 2 -107.019256895900710 @@ 3 3 -107.009691571126353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4403 % Double Excitation Contribution : 8.5597 % ||T1||/||T2|| : 3.2684 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 | 141 | | 0.777327 | | 1 3 | 2 1 | 142 | | -0.220546 | | 1 3 | 3 1 | 143 | | 0.428643 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.063082 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.061812 | | 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | -0.058578 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.071471 | | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.061291 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.073687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.191249 Printed all double excitations greater than 0.058514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7203 % Double Excitation Contribution : 8.2797 % ||T1||/||T2|| : 3.3283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.739135 | | 3 1 | 2 4 | 95 | | 0.521015 | | 3 1 | 3 4 | 96 | | -0.221634 | | 3 1 | 4 4 | 97 | | -0.201604 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.062667 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.062164 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.061656 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.061280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.191541 Printed all double excitations greater than 0.057549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9685 % Double Excitation Contribution : 8.0315 % ||T1||/||T2|| : 3.3839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 142 | | 0.787829 | | 1 3 | 3 1 | 143 | | 0.206389 | | 1 3 | 4 1 | 144 | | 0.345430 | | 1 3 | 7 1 | 147 | | -0.270434 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.072836 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.074104 | | 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | 0.063277 | | 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.061689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.191800 Printed all double excitations greater than 0.056680 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= 0.349826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267994 7.292485 2 0.340265 9.259072 3 0.349827 9.519265 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.009691232728187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4404 % Double Excitation Contribution : 8.5596 % ||T1||/||T2|| : 3.2684 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 | 141 | | 0.777327 | | 1 3 | 2 1 | 142 | | -0.220549 | | 1 3 | 3 1 | 143 | | 0.428643 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.063081 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.061812 | | 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | -0.058577 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.071470 | | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.061290 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.073686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.191249 Printed all double excitations greater than 0.058514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7240 % Double Excitation Contribution : 8.2760 % ||T1||/||T2|| : 3.3291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.739163 | | 3 1 | 2 4 | 95 | | 0.521016 | | 3 1 | 3 4 | 96 | | -0.221646 | | 3 1 | 4 4 | 97 | | -0.201591 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.062643 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.062153 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.061631 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.061268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.191545 Printed all double excitations greater than 0.057536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9720 % Double Excitation Contribution : 8.0280 % ||T1||/||T2|| : 3.3847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 142 | | 0.787841 | | 1 3 | 3 1 | 143 | | 0.206401 | | 1 3 | 4 1 | 144 | | 0.345437 | | 1 3 | 7 1 | 147 | | -0.270452 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.072812 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.074091 | | 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | 0.063256 | | 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.061677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.191804 Printed all double excitations greater than 0.056668 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= 0.340265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268006 7.292811 2 0.340275 9.259367 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.019242343270392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4727 % Double Excitation Contribution : 8.5273 % ||T1||/||T2|| : 3.2752 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 | 141 | | 0.777468 | | 1 3 | 2 1 | 142 | | -0.220586 | | 1 3 | 3 1 | 143 | | 0.428724 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.062865 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.061705 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.071277 | | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.061150 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.073587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9268 Printed all single excitations greater than 0.191283 Printed all double excitations greater than 0.058403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7519 % Double Excitation Contribution : 8.2481 % ||T1||/||T2|| : 3.3353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.739312 | | 3 1 | 2 4 | 95 | | 0.521067 | | 3 1 | 3 4 | 96 | | -0.221675 | | 3 1 | 4 4 | 97 | | -0.201576 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.062459 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.062060 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.061443 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.061174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191574 Printed all double excitations greater than 0.057439 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268080 7.294815 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.091438281455041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6738 % Double Excitation Contribution : 8.3262 % ||T1||/||T2|| : 3.3182 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 | 141 | | 0.778369 | | 1 3 | 2 1 | 142 | | -0.220853 | | 1 3 | 3 1 | 143 | | 0.429132 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.061497 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.061007 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.070082 | | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.060277 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.072968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9274 Printed all single excitations greater than 0.191493 Printed all double excitations greater than 0.057710 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 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= 0.347803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2662132990 7.2440323613 2 0.3385036611 9.2111531777 3 0.3470502730 9.4437183191 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.093304514385110 @@ 3 2 -107.021014152335411 @@ 3 3 -107.012467540386851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9790 % Double Excitation Contribution (+/-): 0.8635 % / 2.1575 % ||T1||/||T2|| : 5.6658 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 | 141 | | 0.789498 | | 1 3 | 2 1 | 142 | | -0.239854 | | 1 3 | 3 1 | 143 | | 0.438626 | | 1 3 | 6 1 | 146 | | 0.197341 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.035417 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.036873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.196956 Printed all double excitations greater than 0.034762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9252 % Double Excitation Contribution (+/-): 0.9860 % / 2.0889 % ||T1||/||T2|| : 5.6144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.746857 | | 3 1 | 2 4 | 95 | | 0.541566 | | 3 1 | 3 4 | 96 | | -0.237354 | | 3 1 | 4 4 | 97 | | -0.219030 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.008439 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.008150 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.010174 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007174 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.008588 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.010822 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.012015 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.020226 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.011229 | | 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.023199 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.016561 | | 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.009184 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.015764 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.012821 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024403 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.025009 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.030893 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.019355 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.024633 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026725 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.031069 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.010147 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.011339 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013936 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016144 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007569 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008642 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.011152 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.007991 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.013243 | | 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.008275 | | 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.015626 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.011223 | | 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.007456 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013492 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.015325 | | 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.008442 | | 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007821 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.011345 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.017573 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.020929 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.018207 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021408 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011544 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008139 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.009909 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016696 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.013639 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.020484 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.011121 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.018095 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018146 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021508 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.010089 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011657 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008279 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007237 | | 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007358 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007074 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007276 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.008014 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018543 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.022053 | | 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.010507 | | 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010356 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.016567 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.024937 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.031074 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.024757 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.030923 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.011363 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.016072 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.007532 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.011048 | | 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007690 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.008077 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.008427 | | 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | 0.007362 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.008435 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.015651 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.023350 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.028569 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.022688 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.026877 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.010137 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.013842 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.008389 | | 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | 0.007063 | | 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.007095 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.010579 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.016329 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.018971 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.016712 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.018449 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.196901 Printed all double excitations greater than 0.007014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1569 % Double Excitation Contribution (+/-): 0.8073 % / 2.0359 % ||T1||/||T2|| : 5.8457 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 | 141 | | 0.230163 | | 1 3 | 2 1 | 142 | | 0.782669 | | 1 3 | 3 1 | 143 | | 0.206273 | | 1 3 | 4 1 | 144 | | 0.369140 | | 1 3 | 7 1 | 147 | | -0.299306 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.034359 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.035940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197136 Printed all double excitations greater than 0.033723 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= 0.347050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266205 7.243815 2 0.338496 9.210932 3 0.347043 9.443516 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.012474988240015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9790 % Double Excitation Contribution (+/-): 0.8635 % / 2.1575 % ||T1||/||T2|| : 5.6658 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 | 141 | | 0.789499 | | 1 3 | 2 1 | 142 | | -0.239850 | | 1 3 | 3 1 | 143 | | 0.438627 | | 1 3 | 6 1 | 146 | | 0.197342 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.035417 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.036873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.196956 Printed all double excitations greater than 0.034762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9252 % Double Excitation Contribution (+/-): 0.9860 % / 2.0889 % ||T1||/||T2|| : 5.6144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.746857 | | 3 1 | 2 4 | 95 | | 0.541566 | | 3 1 | 3 4 | 96 | | -0.237354 | | 3 1 | 4 4 | 97 | | -0.219030 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.008439 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.008150 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.010174 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007174 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.008588 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.010822 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.012015 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.020226 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.011229 | | 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.023199 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.016561 | | 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.009184 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.015764 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.012821 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024403 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.025009 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.030893 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.019355 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.024633 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026725 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.031069 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.010147 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.011339 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013936 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016144 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007569 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008642 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.011152 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.007991 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.013243 | | 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.008275 | | 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.015626 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.011223 | | 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.007456 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013492 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.015325 | | 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.008442 | | 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007821 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.011345 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.017573 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.020929 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.018207 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021408 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011544 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008139 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.009909 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016696 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.013639 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.020484 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.011121 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.018095 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018146 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021508 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.010089 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011657 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008279 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007237 | | 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007358 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007074 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007276 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.008014 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018543 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.022053 | | 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.010507 | | 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010356 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.016567 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.024937 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.031074 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.024757 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.030923 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.011363 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.016072 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.007532 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.011048 | | 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007690 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.008077 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.008427 | | 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | 0.007362 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.008435 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.015651 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.023350 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.028569 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.022689 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.026877 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.010137 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.013842 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.008389 | | 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | 0.007063 | | 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.007095 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.010579 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.016329 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.018971 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.016712 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.018449 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.196901 Printed all double excitations greater than 0.007014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1569 % Double Excitation Contribution (+/-): 0.8073 % / 2.0359 % ||T1||/||T2|| : 5.8457 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 | 141 | | 0.230159 | | 1 3 | 2 1 | 142 | | 0.782670 | | 1 3 | 3 1 | 143 | | 0.206271 | | 1 3 | 4 1 | 144 | | 0.369141 | | 1 3 | 7 1 | 147 | | -0.299307 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.034359 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.035940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197136 Printed all double excitations greater than 0.033723 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= 0.338496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266218 7.244151 2 0.338513 9.211398 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.021005154691281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9903 % Double Excitation Contribution (+/-): 0.8596 % / 2.1501 % ||T1||/||T2|| : 5.6768 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 | 141 | | 0.789550 | | 1 3 | 2 1 | 142 | | -0.239876 | | 1 3 | 3 1 | 143 | | 0.438654 | | 1 3 | 6 1 | 146 | | 0.197338 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.035331 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.036828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.196967 Printed all double excitations greater than 0.034697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9369 % Double Excitation Contribution (+/-): 0.9816 % / 2.0816 % ||T1||/||T2|| : 5.6255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.746925 | | 3 1 | 2 4 | 95 | | 0.541593 | | 3 1 | 3 4 | 96 | | -0.237374 | | 3 1 | 4 4 | 97 | | -0.218986 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.008430 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.008144 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.010170 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007172 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.008586 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.010825 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.011979 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.020172 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.011205 | | 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.023158 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.016538 | | 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.009173 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.015692 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.012768 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024311 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.024920 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.030798 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.019297 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.024565 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026677 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.031019 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.010140 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.011331 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013928 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016135 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007568 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008644 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.011152 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.007970 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.013211 | | 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.008260 | | 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.015601 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.011209 | | 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.007447 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013482 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.015318 | | 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.008439 | | 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007824 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.011304 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.017519 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.020872 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.018166 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021378 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011538 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008139 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.009866 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016641 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.013595 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.020428 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.011094 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.018054 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018116 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021477 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.010082 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011650 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008278 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007225 | | 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007349 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007063 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007267 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.008009 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018526 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.022042 | | 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.010504 | | 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010360 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.016497 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.024845 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.030977 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.024689 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.030874 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.011356 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.016064 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.007532 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.011049 | | 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007691 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.008064 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.008420 | | 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | 0.007351 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.008429 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.015576 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.023253 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.028468 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.022618 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.026828 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.010129 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.013833 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.008391 | | 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | 0.007048 | | 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.007087 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.010535 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.016270 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.018912 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.016667 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.018418 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.196913 Printed all double excitations greater than 0.007001 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266255 7.245168 Converged root to diff. -0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.093262795834121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0730 % Double Excitation Contribution (+/-): 0.8307 % / 2.0963 % ||T1||/||T2|| : 5.7588 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 | 141 | | 0.789811 | | 1 3 | 2 1 | 142 | | -0.240121 | | 1 3 | 3 1 | 143 | | 0.438778 | | 1 3 | 6 1 | 146 | | 0.197378 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.034704 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.036486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.197051 Printed all double excitations greater than 0.034217 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 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= 0.406840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3327624413 9.0549266418 2 0.3341282398 9.0920919099 3 0.4053909070 11.0312477246 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.026755372065580 @@ 4 2 -107.025389573552886 @@ 4 3 -106.954126906436855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8047 % Double Excitation Contribution : 8.1953 % ||T1||/||T2|| : 3.3470 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 | 96 | | 0.525816 | | 2 3 | 2 1 | 97 | | 0.365750 | | 3 2 | 1 1 | 65 | | 0.525816 | | 3 2 | 2 1 | 66 | | 0.365750 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.012523 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012453 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.012855 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.025010 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.037927 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.047993 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.039010 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.049286 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.012529 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.021195 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.028070 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013799 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016428 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012593 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.024038 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.035358 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.043417 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.034764 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042129 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.016973 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022516 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013280 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.015235 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.017403 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.026358 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.031872 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.027668 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033182 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.012729 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.019410 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011647 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.014206 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.024475 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.014019 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.027232 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.017845 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.020350 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.023292 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.024038 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035358 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.043417 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.034764 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.042129 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.016973 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022516 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.014596 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.017271 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014374 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.015235 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.019410 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.011647 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.011837 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.013290 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013583 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.014206 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.024475 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.014019 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.027232 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.017845 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020350 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.023292 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.017273 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.025087 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.028667 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.025300 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028354 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015768 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.013290 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.013583 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.012523 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012453 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012855 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.013280 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.025010 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037927 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.047993 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.039010 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.049286 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.012529 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.021195 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.028070 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.017273 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.025087 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.028667 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.025300 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028354 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.014596 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.017271 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014374 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.012229 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.011837 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013799 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016428 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012593 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015768 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.017403 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.026358 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.031872 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.027668 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033182 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.012729 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.012229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.191630 Printed all double excitations greater than 0.011451 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0040 % Double Excitation Contribution : 7.9960 % ||T1||/||T2|| : 3.3921 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 | 96 | | -0.528554 | | 2 3 | 2 1 | 97 | | -0.364154 | | 3 2 | 1 1 | 65 | | 0.528553 | | 3 2 | 2 1 | 66 | | 0.364154 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.012578 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012502 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.012907 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.024087 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.037295 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.047748 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.038801 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.049296 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.012485 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.021272 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.028096 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013811 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016437 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012619 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.024087 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.035450 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.043594 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.034901 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042363 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.017113 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022650 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013371 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.015143 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.015176 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024707 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.030766 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.026898 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.032596 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.012593 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.019137 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011478 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.014264 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.024603 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.014081 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.027366 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.017938 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020441 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.023397 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.024087 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035450 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.043594 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.034901 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042363 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.017113 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022650 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.014509 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.017165 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.014294 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.015143 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.019137 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011478 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.011613 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.011736 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012780 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.014264 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.024603 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.014081 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.027366 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.017938 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020441 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.023397 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.017021 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024707 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.028408 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.025000 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028230 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015712 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.011736 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.012780 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.012578 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.012502 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.012907 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013371 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.024087 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037296 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.047748 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.038801 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049296 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.012485 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.021272 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.028096 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.017021 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.024707 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.028408 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.025000 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.028230 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.014509 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.017165 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014294 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.011736 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.011613 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.013811 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016437 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012619 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015712 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.015176 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024707 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.030766 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.026898 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.032596 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.012593 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.011736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.191837 Printed all double excitations greater than 0.011311 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7659 % Double Excitation Contribution : 8.2341 % ||T1||/||T2|| : 3.3384 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 | 96 | | -0.403551 | | 2 3 | 2 1 | 97 | | 0.501694 | | 2 3 | 4 1 | 99 | | -0.200180 | | 3 2 | 1 1 | 65 | | -0.403584 | | 3 2 | 2 1 | 66 | | 0.501735 | | 3 2 | 4 1 | 68 | | -0.200197 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.019765 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.028585 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.038282 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.029085 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.038801 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.018188 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.021686 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.012437 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.019075 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025542 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.034814 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.024976 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.033050 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.015255 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.017180 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.021900 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.021915 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.036318 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.044352 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.037499 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.046309 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.012612 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.019359 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.026791 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.013242 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.015768 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | 0.011818 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.015363 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.013662 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | -0.015026 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.014629 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.011692 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.021225 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.022478 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.014846 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.015478 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.018824 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.019074 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025540 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.034811 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.024974 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.033048 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.015254 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.017179 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.012955 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.022013 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.013548 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.025132 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.016465 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.019610 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.021898 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.026789 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.013240 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.015767 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | 0.011817 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.011693 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.021227 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.022480 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.014847 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.015480 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.018826 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.011737 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.011947 | | 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | 0.012230 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.019464 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.034431 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.039513 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.033844 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.039360 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.015104 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.021570 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.012794 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.019764 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.028582 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.038278 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.029083 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.038798 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.018186 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.021684 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.019463 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.034428 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.039509 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.033841 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.039356 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.015102 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.012956 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.022015 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.013549 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.025134 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.016466 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.019611 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.015196 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.015846 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.015762 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.017221 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.012436 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.011736 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.011946 | | 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | 0.012229 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.021568 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.012793 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.021913 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.036315 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.044349 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.037496 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.046305 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.012611 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.019358 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.015362 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.013661 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | -0.015025 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.014627 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.015195 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.015845 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.015761 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.017220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.191589 Printed all double excitations greater than 0.011478 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= 0.405391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332765 9.054994 2 0.334129 9.092121 3 0.405393 11.031313 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.954124510581991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8085 % Double Excitation Contribution : 8.1915 % ||T1||/||T2|| : 3.3478 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 | 96 | | 0.525832 | | 2 3 | 2 1 | 97 | | 0.365750 | | 3 2 | 1 1 | 65 | | 0.525832 | | 3 2 | 2 1 | 66 | | 0.365750 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.012523 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012452 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.012855 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.025000 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.037913 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.047976 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.038998 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.049278 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.012526 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.021193 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.028067 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013798 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016427 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012592 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.024026 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.035342 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.043401 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.034752 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042120 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.016971 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022514 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013279 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.015233 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.017398 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.026351 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.031862 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.027661 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033176 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.012728 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.019408 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011646 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.014199 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.024464 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.014014 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.027223 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.017841 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.020346 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.023288 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.024026 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035342 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.043401 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.034752 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.042120 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.016971 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022514 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.014590 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.017266 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014372 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.015233 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.019408 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.011646 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.011836 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.013287 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013581 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.014199 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.024464 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.014014 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.027223 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.017841 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020346 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.023288 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.017266 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.025077 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.028657 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.025291 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028349 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015767 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.013287 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.013581 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.012523 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012452 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012855 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.013279 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.025000 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037913 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.047976 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.038998 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.049278 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.012526 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.021193 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.028067 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.017266 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.025077 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.028657 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.025291 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028349 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.014590 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.017266 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014372 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.012226 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.011836 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013798 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016427 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012592 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015767 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.017398 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.026351 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.031862 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.027661 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033176 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.012728 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.012226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.191634 Printed all double excitations greater than 0.011448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0079 % Double Excitation Contribution : 7.9921 % ||T1||/||T2|| : 3.3930 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 | 96 | | -0.528575 | | 2 3 | 2 1 | 97 | | -0.364149 | | 3 2 | 1 1 | 65 | | 0.528575 | | 3 2 | 2 1 | 66 | | 0.364149 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.012576 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012500 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.012906 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.024075 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.037279 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.047731 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.038792 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.049287 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.012484 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.021269 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.028094 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013812 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016438 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012621 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.024075 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.035435 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.043577 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.034890 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042354 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.017110 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022648 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013372 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.015141 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.015170 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024696 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.030755 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.026889 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.032588 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.012591 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.019134 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011478 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.014259 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.024593 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.014076 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.027358 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.017934 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020438 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.023395 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.024075 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035435 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.043577 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.034890 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042354 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.017110 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022648 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.014503 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.017161 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.014291 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.015141 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.019134 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011478 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.011612 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.011734 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012779 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.014259 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.024593 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.014076 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.027358 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.017934 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020438 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.023395 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.017014 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024696 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.028397 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.024991 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028223 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015709 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.011734 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.012779 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.012576 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.012500 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.012906 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013372 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.024075 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037279 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.047731 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.038792 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049287 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.012484 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.021269 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.028094 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.017014 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.024696 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.028397 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.024991 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.028223 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.014503 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.017161 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014291 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.011734 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.011612 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.013812 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016438 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012621 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015709 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.015170 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024696 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.030755 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.026889 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.032588 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.012591 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.011734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.191841 Printed all double excitations greater than 0.011308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7701 % Double Excitation Contribution : 8.2299 % ||T1||/||T2|| : 3.3393 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 | 96 | | -0.403555 | | 2 3 | 2 1 | 97 | | 0.501704 | | 2 3 | 4 1 | 99 | | -0.200198 | | 3 2 | 1 1 | 65 | | -0.403588 | | 3 2 | 2 1 | 66 | | 0.501745 | | 3 2 | 4 1 | 68 | | -0.200214 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.019754 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.028570 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.038266 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.029075 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.038793 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.018185 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.021684 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.012437 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.019064 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025528 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.034798 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.024966 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.033042 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.015252 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.017178 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.021897 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.021906 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.036306 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.044337 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.037490 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.046301 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.012610 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.019358 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.026788 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.013240 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.015767 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | 0.011817 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.015360 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.013659 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | -0.015023 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.014628 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.011687 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.021216 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.022471 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.014842 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.015475 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.018822 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.019063 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025525 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.034795 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.024964 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.033039 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.015250 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.017176 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.012948 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.022003 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.013543 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.025124 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.016461 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.019607 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.021895 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.026786 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.013239 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.015765 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | 0.011816 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.011688 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.021217 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.022472 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.014843 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.015476 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.018823 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.011736 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.011946 | | 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | 0.012229 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.019454 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.034417 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.039498 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.033832 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.039352 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.015102 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.021568 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.012792 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.019753 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.028567 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.038263 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.029072 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.038790 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.018183 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.021682 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.019452 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.034414 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.039494 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.033829 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.039348 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.015101 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.012949 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.022005 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.013544 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.025126 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.016463 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.019608 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.015195 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.015842 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.015760 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.017219 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.012436 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.011735 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.011945 | | 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | 0.012228 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.021567 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.012791 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.021904 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.036303 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.044334 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.037487 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.046297 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.012609 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.019356 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.015359 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.013658 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | -0.015022 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.014626 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.015194 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.015841 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.015759 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.017218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.191593 Printed all double excitations greater than 0.011475 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= 0.334129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332789 9.055657 2 0.334145 9.092553 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.025372640114242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9812 % Double Excitation Contribution : 8.0188 % ||T1||/||T2|| : 3.3868 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 | 96 | | 0.526430 | | 2 3 | 2 1 | 97 | | 0.366004 | | 3 2 | 1 1 | 65 | | 0.526430 | | 3 2 | 2 1 | 66 | | 0.366004 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.012490 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012430 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.012880 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.024498 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.037201 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.047215 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.038439 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048878 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.012406 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.021122 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027980 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013784 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016434 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012632 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.023445 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.034528 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.042541 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.034124 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.041673 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.016900 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022417 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013281 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.015174 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.017138 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025958 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.031418 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.027335 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.032928 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.012689 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.019345 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011641 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.013856 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.023935 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.013779 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.026827 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.017645 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.020209 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.023200 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.023445 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.034528 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.042541 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.034124 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.041673 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.016900 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022417 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.014285 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.017032 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014280 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.015174 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.019345 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.011641 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.011771 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.013180 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013516 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.013856 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.023935 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.013779 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.026827 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.017645 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020209 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.023200 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.016972 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024640 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.028168 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.024935 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028079 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015700 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.013180 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.013516 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.012490 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012430 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012880 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.013281 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.024498 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037201 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.047215 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.038439 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.048878 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.012406 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.021122 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027980 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.016972 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024640 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.028168 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.024935 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028079 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.014285 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.017032 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014280 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.012117 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.011771 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013784 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016434 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012632 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015700 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.017138 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025958 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.031418 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.027335 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.032928 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.012689 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.012117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.191814 Printed all double excitations greater than 0.011327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1850 % Double Excitation Contribution : 7.8150 % ||T1||/||T2|| : 3.4345 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 | 96 | | -0.529170 | | 2 3 | 2 1 | 97 | | -0.364396 | | 3 2 | 1 1 | 65 | | 0.529170 | | 3 2 | 2 1 | 66 | | 0.364396 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.011217 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.012543 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012477 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.012930 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.023478 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.036515 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.046952 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.038218 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048883 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.012361 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.021197 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.028005 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013797 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016445 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012661 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.023478 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.034603 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.042705 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.034253 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.041903 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.017038 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022551 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013375 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.015082 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.014794 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024240 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.030295 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.026547 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.032337 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.012552 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.019068 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011471 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.013917 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.024064 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.013841 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.026963 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.017739 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020301 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.023308 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.023478 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034603 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.042705 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.034253 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.041903 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.017038 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022551 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.014204 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.016930 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.014200 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.015082 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.019068 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011471 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.011552 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.011623 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012724 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.013917 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.024064 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.013841 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.026963 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.017739 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020301 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.023308 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.016707 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024240 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.027898 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.024624 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.027950 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015642 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.011623 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.012724 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.011217 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.012543 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.012477 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.012930 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013375 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.023478 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036515 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.046952 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.038218 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.048883 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.012361 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.021197 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.028005 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.016707 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.024240 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.027898 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.024624 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.027950 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.014204 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.016930 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014200 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.011623 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.011552 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.013797 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016445 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012661 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015642 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.014794 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024240 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.030295 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.026547 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.032337 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.012552 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.011623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.192026 Printed all double excitations greater than 0.011182 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.332789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332788 9.055614 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.026730112789124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9812 % Double Excitation Contribution : 8.0188 % ||T1||/||T2|| : 3.3868 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 | 96 | | 0.526430 | | 2 3 | 2 1 | 97 | | 0.366004 | | 3 2 | 1 1 | 65 | | 0.526430 | | 3 2 | 2 1 | 66 | | 0.366004 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.012490 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012430 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.012880 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.024498 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.037201 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.047215 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.038439 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048878 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.012406 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.021122 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027980 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013784 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016434 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012632 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.023445 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.034528 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.042541 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.034124 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.041673 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.016900 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022417 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013281 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.015174 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.017138 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025958 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.031418 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.027335 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.032928 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.012689 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.019345 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011641 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.013856 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.023935 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.013779 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.026827 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.017645 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.020209 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.023200 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.023445 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.034528 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.042541 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.034124 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.041673 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.016900 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022417 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.014285 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.017032 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014280 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.015174 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.019345 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.011641 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.011771 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.013180 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013516 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.013856 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.023935 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.013779 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.026827 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.017645 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020209 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.023200 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.016972 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024640 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.028168 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.024935 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028079 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015700 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.013180 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.013516 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.012490 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012430 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012880 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.013281 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.024498 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037201 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.047215 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.038439 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.048878 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.012406 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.021122 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027980 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.016972 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024640 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.028168 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.024935 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028079 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.014285 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.017032 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014280 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.012117 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.011771 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013784 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016434 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012632 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015700 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.017138 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025958 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.031418 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.027335 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.032928 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.012689 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.012117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.191814 Printed all double excitations greater than 0.011327 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 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= 0.405656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3300319834 8.9806271015 2 0.3338537997 9.0846240124 3 0.4044609950 11.0059435326 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.029485830012135 @@ 4 2 -107.025664013742485 @@ 4 3 -106.955056818412118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3454 % Double Excitation Contribution (+/-): 0.6454 % / 2.0092 % ||T1||/||T2|| : 6.0556 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 | 96 | | 0.528325 | | 2 3 | 2 1 | 97 | | 0.381688 | | 3 2 | 1 1 | 65 | | 0.528325 | | 3 2 | 2 1 | 66 | | 0.381688 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011962 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.018535 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.023768 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.019329 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024619 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.010640 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.014070 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006928 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008259 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010843 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.008806 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016784 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.016988 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.021210 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.013252 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.016999 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018084 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020910 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.007256 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.008499 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009399 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011229 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006648 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.006786 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007959 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007864 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012770 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.016039 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.013941 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017093 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.006673 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.010066 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.006685 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.007118 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.011093 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.012231 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.006563 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.007040 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.012261 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.013649 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.007889 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.008940 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.008999 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010220 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.010139 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.011693 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010843 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016784 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.021210 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.016999 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.020910 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.008499 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011229 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.006823 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.007535 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.007816 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.009009 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006580 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007503 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.006786 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007959 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.010066 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.006573 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007306 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.006685 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.007118 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.011093 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.012231 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.006563 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.007040 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.012261 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.013649 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.007889 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.008940 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.008999 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010220 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.010139 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011693 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.006711 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011373 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.009008 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.013925 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007613 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012425 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012095 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014387 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006734 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.008086 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006573 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007306 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006648 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011962 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018535 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.023768 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.019329 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024619 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.010640 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014070 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008806 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.006711 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011373 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.013925 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012425 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014387 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.006823 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.007535 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.007816 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.009009 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006580 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007503 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006928 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008259 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.008086 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007864 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012770 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.016039 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.013941 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017093 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.006673 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.016988 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.009008 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.013252 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.007613 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.018084 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012095 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.007256 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009399 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.197328 Printed all double excitations greater than 0.006517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2213 % Double Excitation Contribution (+/-): 0.6814 % / 2.0974 % ||T1||/||T2|| : 5.9150 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 | 96 | | -0.542356 | | 2 3 | 2 1 | 97 | | -0.374636 | | 3 2 | 1 1 | 65 | | 0.542355 | | 3 2 | 2 1 | 66 | | 0.374636 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012872 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.019526 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.024745 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020106 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.025448 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.010964 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.014503 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007133 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008498 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011225 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.009431 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017362 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.017936 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.021907 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.013984 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.017530 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.019017 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021510 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.007528 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.008717 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009843 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011512 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006791 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007804 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008846 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.013395 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.016300 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014097 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017036 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009978 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.006893 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.007333 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.011430 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.012610 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.006760 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.007239 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.012629 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.014046 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.008109 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.009201 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009242 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010493 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.010419 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.012009 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.011225 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017362 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.021907 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.017530 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021510 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.008717 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011512 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.006699 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.007424 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.007701 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.008863 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007372 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.007804 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009978 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.006720 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007002 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.006893 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.007333 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.011430 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.012610 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.006760 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.007239 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.012629 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.014046 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.008109 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.009201 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009242 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010493 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.010419 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.012009 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.006681 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011375 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.009256 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.013802 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007859 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012385 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012408 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014160 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006886 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007930 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006720 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007002 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006791 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.012872 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019526 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.024745 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.020106 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025448 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.010964 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014503 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009431 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.006681 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011375 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.013802 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.012385 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014160 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.006699 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.007424 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.007701 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.008863 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007372 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007133 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008498 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007930 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008846 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013395 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.016300 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014097 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017036 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.017936 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.009256 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.013984 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.007859 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.019017 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012408 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.007528 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009843 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.197202 Printed all double excitations greater than 0.006668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0220 % Double Excitation Contribution (+/-): 0.8459 % / 2.1322 % ||T1||/||T2|| : 5.7078 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 | 96 | | -0.430477 | | 2 3 | 2 1 | 97 | | 0.500839 | | 2 3 | 4 1 | 99 | | -0.208077 | | 3 2 | 1 1 | 65 | | -0.430470 | | 3 2 | 2 1 | 66 | | 0.500830 | | 3 2 | 4 1 | 68 | | -0.208074 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.010159 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015881 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.020434 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.015880 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.020757 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.009634 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011598 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.009313 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.023301 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014889 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.017295 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.018616 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.016022 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.013972 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.016026 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.017764 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.007000 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.008057 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007817 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009236 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.009379 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.010932 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.011725 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.016900 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.022043 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.018070 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.022954 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.009710 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.013295 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007865 | | 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | 0.007013 | | 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.007292 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.010359 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.011288 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.010969 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.011966 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.007006 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.007900 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007283 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008266 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.008784 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010023 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.009313 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014889 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.018616 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.013972 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017764 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.008058 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009236 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.009889 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.010946 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.011071 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012539 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.007214 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.008204 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.008546 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.009784 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.009379 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.010932 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.013295 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007865 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.010359 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.011288 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.010969 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.011966 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.007006 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.007900 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.007283 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.008266 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008784 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010023 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.011354 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.014971 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.017855 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.019594 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008980 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.015864 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.016640 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.019379 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.007599 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.008809 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.010644 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.010159 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015881 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.020434 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.015880 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.020758 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.009634 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011598 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.023301 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.011354 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.014971 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.019594 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.015864 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.019379 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.007599 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.009889 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.010945 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.011071 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012538 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.007214 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.008204 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.008546 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.009783 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.008152 | | 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | 0.007273 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.008748 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.010644 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.011725 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.016900 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.022044 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.018070 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.022954 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.009710 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.017295 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.017855 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.016022 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008980 | | 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | 0.007013 | | 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.007292 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.008152 | | 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | 0.007273 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.016026 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.016640 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.008748 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.007000 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007817 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.008809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196999 Printed all double excitations greater than 0.006903 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= 0.404461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330020 8.980307 2 0.333842 9.084316 3 0.404464 11.006037 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.955053379232041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3453 % Double Excitation Contribution (+/-): 0.6454 % / 2.0093 % ||T1||/||T2|| : 6.0555 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 | 96 | | 0.528351 | | 2 3 | 2 1 | 97 | | 0.381657 | | 3 2 | 1 1 | 65 | | 0.528350 | | 3 2 | 2 1 | 66 | | 0.381657 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011964 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.018537 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.023771 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.019332 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024621 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.010641 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.014070 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006928 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008259 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010845 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.008810 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016787 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.016990 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.021213 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.013254 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.017001 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018085 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020913 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.007256 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.008500 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009399 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011230 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006648 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.006785 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007958 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007863 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012767 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.016036 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.013939 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017090 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.006672 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.010065 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.006686 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.007119 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.011095 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.012233 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.006564 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.007041 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.012262 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.013650 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.007890 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.008941 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009000 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010220 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.010139 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.011694 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010845 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016787 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.021213 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.017001 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.020913 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.008500 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011230 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.006822 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.007534 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.007815 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.009008 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006579 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007502 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.006785 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007958 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.010065 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.006572 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007306 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.006686 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.007119 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.011095 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.012233 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.006564 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.007041 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.012262 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.013650 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.007890 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.008941 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009000 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010220 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.010139 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011694 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.006709 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011371 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.009005 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.013922 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007612 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012423 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012093 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014386 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006732 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.008086 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006572 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007306 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006648 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011964 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018537 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.023771 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.019332 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024621 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.010641 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014070 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008810 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.006709 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011371 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.013922 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012423 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014386 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.006822 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.007534 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.007815 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.009008 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006579 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007502 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006928 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008259 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.008086 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007863 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012767 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.016036 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.013939 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017090 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.006672 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.016990 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.009005 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.013254 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.007612 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.018085 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012093 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.007256 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009399 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.197327 Printed all double excitations greater than 0.006517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2213 % Double Excitation Contribution (+/-): 0.6814 % / 2.0974 % ||T1||/||T2|| : 5.9150 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 | 96 | | -0.542356 | | 2 3 | 2 1 | 97 | | -0.374636 | | 3 2 | 1 1 | 65 | | 0.542356 | | 3 2 | 2 1 | 66 | | 0.374636 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012872 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.019526 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.024745 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020106 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.025448 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.010964 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.014503 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007133 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008498 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011225 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.009431 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017362 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.017936 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.021907 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.013984 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.017530 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.019017 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021510 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.007528 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.008717 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009843 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011512 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006791 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007804 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008846 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.013395 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.016300 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014097 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017036 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009978 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.006893 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.007333 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.011430 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.012610 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.006760 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.007239 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.012629 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.014046 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.008109 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.009201 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009242 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010493 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.010419 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.012009 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.011225 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017362 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.021907 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.017530 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021510 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.008717 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011512 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.006699 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.007424 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.007701 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.008863 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007372 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.007804 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009978 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.006720 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007002 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.006893 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.007333 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.011430 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.012610 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.006760 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.007239 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.012629 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.014046 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.008109 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.009201 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009242 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010493 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.010419 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.012009 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.006681 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011375 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.009256 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.013802 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007859 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012385 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012408 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014160 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006886 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007930 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006720 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007002 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006791 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.012872 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019526 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.024745 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.020106 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025448 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.010964 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014503 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009431 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.006681 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011375 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.013802 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.012385 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014160 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.006699 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.007424 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.007701 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.008863 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007372 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007133 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008498 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007930 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008846 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013395 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.016300 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014097 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017036 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.017936 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.009256 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.013984 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.007859 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.019017 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012408 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.007528 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009843 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.197202 Printed all double excitations greater than 0.006668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0235 % Double Excitation Contribution (+/-): 0.8454 % / 2.1311 % ||T1||/||T2|| : 5.7093 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 | 96 | | -0.430488 | | 2 3 | 2 1 | 97 | | 0.500829 | | 2 3 | 4 1 | 99 | | -0.208097 | | 3 2 | 1 1 | 65 | | -0.430481 | | 3 2 | 2 1 | 66 | | 0.500821 | | 3 2 | 4 1 | 68 | | -0.208093 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.010153 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015876 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.020426 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.015874 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.020753 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.009633 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011598 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.009308 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.023290 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014881 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.017289 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.018606 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.016017 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.013967 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.016024 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.017758 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.007000 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.008056 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007817 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009234 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.009377 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.010931 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.011721 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.016893 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.022035 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.018063 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.022948 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.009708 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.013293 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007864 | | 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | 0.007014 | | 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.007294 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.010355 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.011283 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.010966 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.011962 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.007004 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.007898 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007281 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008264 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.008783 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010022 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.009308 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014881 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.018606 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.013967 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017758 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.008056 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009234 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.009885 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.010942 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.011068 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012536 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.007212 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.008201 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.008544 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.009781 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.009377 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.010931 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.013293 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007864 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.010355 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.011283 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.010965 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.011962 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.007004 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.007898 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.007281 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.008264 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008783 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010022 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.011350 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.014965 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.017848 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.019589 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008975 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.015859 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.016634 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.019376 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.007598 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.008806 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.010643 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.010153 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015876 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.020426 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.015874 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.020753 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.009633 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011598 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.023290 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.011350 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.014965 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.019590 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.015859 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.019377 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.007598 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.009885 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.010941 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.011068 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012536 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.007212 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.008201 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.008544 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.009781 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.008153 | | 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | 0.007272 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.008749 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.010643 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.011722 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.016893 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.022036 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.018063 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.022949 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.009708 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.017289 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.017848 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.016018 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008975 | | 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | 0.007014 | | 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.007294 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.008153 | | 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | 0.007272 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.016024 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.016634 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.008749 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.007000 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007817 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.008806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197001 Printed all double excitations greater than 0.006901 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= 0.333842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330023 8.980375 2 0.333857 9.084712 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.025660772628811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4107 % Double Excitation Contribution (+/-): 0.6282 % / 1.9611 % ||T1||/||T2|| : 6.1336 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 | 96 | | 0.528506 | | 2 3 | 2 1 | 97 | | 0.381774 | | 3 2 | 1 1 | 65 | | 0.528506 | | 3 2 | 2 1 | 66 | | 0.381774 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.006460 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011651 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.018135 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.023359 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.019027 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024398 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.010596 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.014014 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006915 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008256 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010489 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.008544 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016332 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.016567 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.020755 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.012951 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.016664 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017835 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020672 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.007211 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.008457 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009342 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011172 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006644 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.006752 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007926 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007662 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012519 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.015788 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.013752 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016952 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.006649 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.010027 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.006492 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.006944 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.010816 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.011961 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.006918 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.012045 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.013444 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.007785 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.008837 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.008920 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010144 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.010084 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.011641 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010489 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016332 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.020755 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.016664 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.020672 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.008457 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011172 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.006662 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.007381 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.007689 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.008888 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006528 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007453 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.006752 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007926 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.010027 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.006498 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007267 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.006492 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.006944 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.010816 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.011961 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.006918 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.012045 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.013444 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.007785 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.008837 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.008920 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010144 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.010084 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011641 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.006487 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011099 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.008802 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.013655 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007466 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012221 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011942 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014240 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006695 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.008047 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006498 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007267 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.006460 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006644 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011651 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018135 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.023359 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.019027 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024398 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.010596 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014014 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008544 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.006487 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011099 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.013655 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012221 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014240 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.006662 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.007381 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.007689 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.008888 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006528 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007453 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006915 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008256 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.008047 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007662 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012519 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.015788 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.013752 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016952 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.006649 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.016567 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.008802 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.012951 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.007466 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.017835 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011942 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.007211 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009342 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.197394 Printed all double excitations greater than 0.006436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2883 % Double Excitation Contribution (+/-): 0.6630 % / 2.0486 % ||T1||/||T2|| : 5.9898 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 | 96 | | -0.542662 | | 2 3 | 2 1 | 97 | | -0.374668 | | 3 2 | 1 1 | 65 | | 0.542661 | | 3 2 | 2 1 | 66 | | 0.374668 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.006632 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012593 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.019138 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.024330 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.019802 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.025224 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.010920 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.014450 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007123 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008499 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010866 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.009155 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016905 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.017498 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.021445 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.013673 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.017189 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018761 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021266 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.007484 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.008676 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009785 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011456 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006790 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.006628 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007770 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008699 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.013174 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.016057 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.013916 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016896 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009939 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.006693 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.007153 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.011142 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.012331 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.006625 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.007113 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.012405 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.013834 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.008001 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.009095 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009162 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010417 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.010366 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011957 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.010866 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016905 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.021445 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.017189 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021266 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.008676 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011456 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.007268 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.007572 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.008738 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007321 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.006628 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.007770 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009939 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.006655 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006964 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.006693 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.007153 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.011142 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.012331 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.006625 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.007113 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.012405 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.013834 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.008001 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.009095 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009162 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010417 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.010366 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011957 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011114 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.009045 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.013540 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007714 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012190 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012253 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014016 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006846 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007892 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006655 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.006964 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.006632 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006790 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.012593 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019138 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.024330 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.019802 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025224 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.010920 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014450 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009155 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011114 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.013540 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.012190 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014016 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.007268 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.007572 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.008738 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007321 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007123 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008499 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007892 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008699 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013174 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.016057 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.013916 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016896 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.017498 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.009045 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.013673 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.007714 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018761 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012253 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.007484 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009785 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.197270 Printed all double excitations greater than 0.006587 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330018 8.980248 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.029499748404561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4136 % Double Excitation Contribution (+/-): 0.6274 % / 1.9590 % ||T1||/||T2|| : 6.1371 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 | 96 | | 0.528521 | | 2 3 | 2 1 | 97 | | 0.381776 | | 3 2 | 1 1 | 65 | | 0.528521 | | 3 2 | 2 1 | 66 | | 0.381776 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.006460 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011635 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.018112 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.023333 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.019011 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024387 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.010592 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.014011 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006914 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008256 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010474 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.008531 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016313 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.016544 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.020733 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.012937 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.016650 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017823 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020660 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.007208 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.008453 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009339 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011169 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006644 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.006751 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007925 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007657 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012509 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.015777 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.013744 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016949 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.006648 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.010027 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.006485 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.006936 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.010802 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.011946 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.006911 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.012034 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.013432 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.007778 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.008830 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.008915 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010139 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.010080 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.011637 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010474 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016313 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.020733 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.016650 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.020660 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.008453 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011169 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.006657 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.007376 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.007685 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.008883 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006526 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007451 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.006751 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007925 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.010027 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.006497 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007268 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.006485 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.006936 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.010802 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.011946 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.006911 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.012034 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.013432 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.007778 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.008830 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.008915 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010139 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.010080 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011637 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.006482 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011091 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.008792 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.013647 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007459 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012215 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011935 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014237 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006693 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.008047 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006497 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007268 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.006460 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006644 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011635 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018112 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.023333 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.019011 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024387 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.010592 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014011 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008531 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.006482 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011091 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.013647 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012215 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014237 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.006657 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.007376 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.007685 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.008883 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006526 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007451 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006914 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008256 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.008047 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007657 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012509 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.015777 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.013744 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016949 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.006648 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.016544 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.008792 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.012937 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.007459 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.017823 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011935 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.007208 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009339 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.197397 Printed all double excitations greater than 0.006433 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9773941788 Total MP2 energy: -107.3483377209 Total CC2 energy: -107.3521816434 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2380654 | 6.47809 | 52249.320 | 92.27 | | ^1A1 | 2 | 0.3042416 | 8.27884 | 66773.315 | 92.66 | | ^1A1 | 3 | 0.3106598 | 8.45348 | 68181.938 | 91.67 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2372932 | 6.45708 | 52079.831 | 96.88 | | ^3A1 | 2 | 0.2988017 | 8.13081 | 65579.382 | 97.54 | | ^3A1 | 3 | 0.3026465 | 8.23543 | 66423.218 | 97.38 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2379484 | 6.47491 | 52223.641 | 92.31 | | ^1B1 | 2 | 0.3056784 | 8.31793 | 67088.647 | 92.31 | | ^1B1 | 3 | 0.3181113 | 8.65625 | 69817.358 | 92.44 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2373762 | 6.45934 | 52098.057 | 97.23 | | ^3B1 | 2 | 0.3046541 | 8.29006 | 66863.845 | 97.00 | | ^3B1 | 3 | 0.3162080 | 8.60446 | 69399.623 | 97.21 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2379484 | 6.47491 | 52223.641 | 92.31 | | ^1B2 | 2 | 0.3056784 | 8.31793 | 67088.647 | 92.31 | | ^1B2 | 3 | 0.3181113 | 8.65625 | 69817.358 | 92.44 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2373762 | 6.45934 | 52098.057 | 97.23 | | ^3B2 | 2 | 0.3046541 | 8.29006 | 66863.845 | 97.00 | | ^3B2 | 3 | 0.3162080 | 8.60446 | 69399.623 | 97.21 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3042419 | 8.27884 | 66773.376 | 92.38 | | ^1A2 | 2 | 0.3054397 | 8.31144 | 67036.259 | 92.62 | | ^1A2 | 3 | 0.3705911 | 10.08430 | 81335.353 | 92.10 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3026439 | 8.23536 | 66422.662 | 97.38 | | ^3A2 | 2 | 0.3051693 | 8.30408 | 66976.915 | 97.25 | | ^3A2 | 3 | 0.3698114 | 10.06308 | 81164.214 | 97.06 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.1141162209 2 ^1A1 -107.0479400300 3 ^1A1 -107.0415218716 1 ^3A1 -107.1148884730 2 ^3A1 -107.0533799884 3 ^3A1 -107.0495351921 1 ^1B1 -107.1142332247 2 ^1B1 -107.0465032722 3 ^1B1 -107.0340703530 1 ^3B1 -107.1148054274 2 ^3B1 -107.0475275479 3 ^3B1 -107.0359736929 1 ^1B2 -107.1142332247 2 ^1B2 -107.0465032722 3 ^1B2 -107.0340703530 1 ^3B2 -107.1148054274 2 ^3B2 -107.0475275479 3 ^3B2 -107.0359736929 1 ^1A2 -107.0479397516 2 ^1A2 -107.0467419704 3 ^1A2 -106.9815905059 1 ^3A2 -107.0495377226 2 ^3A2 -107.0470123608 3 ^3A2 -106.9823702692 Total SCF energy: -106.9773941788 Total RSTAR energy: -107.3521816434 Total CCSD energy: -107.3490121927 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2782115 | 7.57052 | 61060.359 | 95.44 | | ^1A1 | 2 | 0.3337994 | 9.08314 | 73260.504 | 95.36 | | ^1A1 | 3 | 0.3497639 | 9.51756 | 76764.293 | 95.23 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2763808 | 7.52071 | 60658.582 | 98.36 | | ^3A1 | 2 | 0.3239422 | 8.81492 | 71097.102 | 98.65 | | ^3A1 | 3 | 0.3302176 | 8.98568 | 72474.396 | 98.55 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2704870 | 7.36033 | 59365.042 | 95.24 | | ^1B1 | 2 | 0.3434016 | 9.34443 | 75367.934 | 95.49 | | ^1B1 | 3 | 0.3510942 | 9.55376 | 77056.277 | 95.40 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2677292 | 7.28528 | 58759.774 | 98.44 | | ^3B1 | 2 | 0.3410466 | 9.28035 | 74851.085 | 98.45 | | ^3B1 | 3 | 0.3478034 | 9.46421 | 76334.012 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2704870 | 7.36033 | 59365.042 | 95.24 | | ^1B2 | 2 | 0.3434016 | 9.34443 | 75367.934 | 95.49 | | ^1B2 | 3 | 0.3510942 | 9.55376 | 77056.277 | 95.40 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2677292 | 7.28528 | 58759.774 | 98.44 | | ^3B2 | 2 | 0.3410466 | 9.28035 | 74851.085 | 98.45 | | ^3B2 | 3 | 0.3478034 | 9.46421 | 76334.012 | 98.48 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3338005 | 9.08317 | 73260.731 | 95.22 | | ^1A2 | 2 | 0.3350980 | 9.11848 | 73545.520 | 95.45 | | ^1A2 | 3 | 0.4068399 | 11.07068 | 89291.035 | 95.36 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3302171 | 8.98566 | 72474.267 | 98.55 | | ^3A2 | 2 | 0.3346265 | 9.10565 | 73442.028 | 98.48 | | ^3A2 | 3 | 0.4056560 | 11.03846 | 89031.207 | 98.45 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0708007216 2 ^1A1 -107.0152127744 3 ^1A1 -106.9992483350 1 ^3A1 -107.0726313559 2 ^3A1 -107.0250699574 3 ^3A1 -107.0187945452 1 ^1B1 -107.0785251582 2 ^1B1 -107.0056106134 3 ^1B1 -106.9979179590 1 ^3B1 -107.0812829614 2 ^3B1 -107.0079655501 3 ^3B1 -107.0012088379 1 ^1B2 -107.0785251582 2 ^1B2 -107.0056106134 3 ^1B2 -106.9979179590 1 ^3B2 -107.0812829614 2 ^3B2 -107.0079655501 3 ^3B2 -107.0012088379 1 ^1A2 -107.0152117390 2 ^1A2 -107.0139141435 3 ^1A2 -106.9421722965 1 ^3A2 -107.0187951317 2 ^3A2 -107.0143856900 3 ^3A2 -106.9433561606 Total SCF energy: -106.9773941788 Total RSTAR energy: -107.3490121927 Total CC3 energy: -107.3595178134 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2735497 | 7.44367 | 60037.218 | 91.42 | | ^1A1 | 2 | 0.3327877 | 9.05561 | 73038.456 | 92.27 | | ^1A1 | 3 | 0.3461719 | 9.41982 | 75975.956 | 91.07 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2721649 | 7.40598 | 59733.288 | 96.58 | | ^3A1 | 2 | 0.3247184 | 8.83604 | 71267.456 | 97.59 | | ^3A1 | 3 | 0.3300177 | 8.98024 | 72430.509 | 97.41 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2680795 | 7.29482 | 58836.656 | 91.67 | | ^1B1 | 2 | 0.3402755 | 9.25937 | 74681.833 | 91.75 | | ^1B1 | 3 | 0.3498266 | 9.51927 | 76778.059 | 91.97 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2662550 | 7.24517 | 58436.221 | 97.07 | | ^3B1 | 2 | 0.3385127 | 9.21140 | 74294.940 | 96.94 | | ^3B1 | 3 | 0.3470428 | 9.44352 | 76167.095 | 97.16 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2680795 | 7.29482 | 58836.656 | 91.67 | | ^1B2 | 2 | 0.3402755 | 9.25937 | 74681.833 | 91.75 | | ^1B2 | 3 | 0.3498266 | 9.51927 | 76778.059 | 91.97 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2662550 | 7.24517 | 58436.221 | 97.07 | | ^3B2 | 2 | 0.3385127 | 9.21140 | 74294.940 | 96.94 | | ^3B2 | 3 | 0.3470428 | 9.44352 | 76167.095 | 97.16 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3327877 | 9.05561 | 73038.457 | 91.98 | | ^1A2 | 2 | 0.3341452 | 9.09255 | 73336.388 | 92.19 | | ^1A2 | 3 | 0.4053933 | 11.03131 | 88973.545 | 91.77 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3300181 | 8.98025 | 72430.592 | 97.41 | | ^3A2 | 2 | 0.3338570 | 9.08471 | 73273.150 | 97.29 | | ^3A2 | 3 | 0.4044644 | 11.00604 | 88769.682 | 97.02 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0859681159 2 ^1A1 -107.0267301165 3 ^1A1 -107.0133458837 1 ^3A1 -107.0873529272 2 ^3A1 -107.0347993901 3 ^3A1 -107.0295001281 1 ^1B1 -107.0914382815 2 ^1B1 -107.0192423433 3 ^1B1 -107.0096912327 1 ^3B1 -107.0932627958 2 ^3B1 -107.0210051547 3 ^3B1 -107.0124749882 1 ^1B2 -107.0914382815 2 ^1B2 -107.0192423433 3 ^1B2 -107.0096912327 1 ^3B2 -107.0932627958 2 ^3B2 -107.0210051547 3 ^3B2 -107.0124749882 1 ^1A2 -107.0267301128 2 ^1A2 -107.0253726401 3 ^1A2 -106.9541245106 1 ^3A2 -107.0294997484 2 ^3A2 -107.0256607726 3 ^3A2 -106.9550533792 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 50882.246 16252.663 Date and time (Linux) : Thu Jan 23 02:52:29 2020 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 14 hours 8 minutes 9 seconds Total wall time used in DALTON: 4 hours 30 minutes 55 seconds Date and time (Linux) : Thu Jan 23 02:52:29 2020 Host name : nazare078.cluster