************************************************************************ *************** 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 22:24:15 2020 Host name : nazare087.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 2.700 ******************************************************************* *********** 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 0.72818161 Isotope 1 3 : 0.00000000 0.00000000 -1.97181839 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 -1.9718183900 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7281816100 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 : 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 10.459787 0.000000 1.000000 0.000000 IC 10.459787 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 48316.38 MHz ( 1.611661 cm-1) @ Nuclear repulsion energy : 10.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 F s 71 32 F s 72 33 F s 73 34 F s 74 35 F s 75 36 F pz 78 37 F pz 81 38 F pz 84 39 F pz 87 40 F dxx 88 41 F dyy 91 42 F dzz 93 43 F dxx 94 44 F dyy 97 45 F dzz 99 46 F dxx 100 47 F dyy 103 48 F dzz 105 49 F fxxz 108 50 F fyyz 113 51 F fzzz 115 52 F fxxz 118 53 F fyyz 123 54 F fzzz 125 55 F g500 126 56 F g500 129 57 F g500 131 58 F g500 136 59 F g500 138 60 F g500 140 Symmetry B1 ( 2) 61 Li px 6 62 Li px 9 63 Li px 12 64 Li px 15 65 Li dxz 20 66 Li dxz 26 67 Li dxz 32 68 Li fxxx 36 69 Li fxyy 39 70 Li fxzz 41 71 Li fxxx 46 72 Li fxyy 49 73 Li fxzz 51 74 Li g500 58 75 Li g500 63 76 Li g500 65 77 F px 76 78 F px 79 79 F px 82 80 F px 85 81 F dxz 90 82 F dxz 96 83 F dxz 102 84 F fxxx 106 85 F fxyy 109 86 F fxzz 111 87 F fxxx 116 88 F fxyy 119 89 F fxzz 121 90 F g500 128 91 F g500 133 92 F g500 135 Symmetry B2 ( 3) 93 Li py 7 94 Li py 10 95 Li py 13 96 Li py 16 97 Li dyz 22 98 Li dyz 28 99 Li dyz 34 100 Li fxxy 37 101 Li fyyy 42 102 Li fyzz 44 103 Li fxxy 47 104 Li fyyy 52 105 Li fyzz 54 106 Li g500 60 107 Li g500 67 108 Li g500 69 109 F py 77 110 F py 80 111 F py 83 112 F py 86 113 F dyz 92 114 F dyz 98 115 F dyz 104 116 F fxxy 107 117 F fyyy 112 118 F fyzz 114 119 F fxxy 117 120 F fyyy 122 121 F fyzz 124 122 F g500 130 123 F g500 137 124 F g500 139 Symmetry A2 ( 4) 125 Li dxy 19 126 Li dxy 25 127 Li dxy 31 128 Li fxyz 40 129 Li fxyz 50 130 Li g500 57 131 Li g500 62 132 Li g500 64 133 F dxy 89 134 F dxy 95 135 F dxy 101 136 F fxyz 110 137 F fxyz 120 138 F g500 127 139 F g500 132 140 F g500 134 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.63817932 1.62208993 5.41070960 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.45 seconds Total CPU time used in HERMIT: 4.78 seconds Total wall time used in HERMIT: 1.21 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 -26.383165 -2.517093 -1.590591 -0.711059 -0.181120 -0.106172 Huckel EWMO eigenvalues for symmetry : 2 -0.737351 -0.122649 Huckel EWMO eigenvalues for symmetry : 3 -0.737351 -0.122649 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 22:24:17 2020 Host name : nazare087.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 1.20 seconds WALL time used in FORMSUP is 0.62 seconds @ 1 -106.872044972 1.85D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.973747 @ MULPOP Li 0.90; F -0.90; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.961005512 8.64D-01 -8.90D-02 4 1 1 0 Virial theorem: -V/T = 2.012241 @ MULPOP Li 0.53; F -0.53; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.983945375 9.45D-02 -2.29D-02 4 1 1 0 Virial theorem: -V/T = 1.997832 @ MULPOP Li 0.53; F -0.53; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.984810855 2.02D-02 -8.65D-04 4 1 1 0 Virial theorem: -V/T = 1.998518 @ MULPOP Li 0.50; F -0.50; ----------------------------------------------------------------------------- @ 5 -106.984889406 4.09D-03 -7.86D-05 4 1 1 0 Virial theorem: -V/T = 1.998563 @ MULPOP Li 0.50; F -0.50; ----------------------------------------------------------------------------- @ 6 -106.984893866 9.86D-04 -4.46D-06 4 1 1 0 Virial theorem: -V/T = 1.998574 @ MULPOP Li 0.50; F -0.50; ----------------------------------------------------------------------------- @ 7 -106.984894122 1.83D-04 -2.56D-07 4 1 1 0 Virial theorem: -V/T = 1.998576 @ MULPOP Li 0.50; F -0.50; ----------------------------------------------------------------------------- @ 8 -106.984894127 3.09D-05 -5.01D-09 4 1 1 0 Virial theorem: -V/T = 1.998576 @ MULPOP Li 0.50; F -0.50; ----------------------------------------------------------------------------- @ 9 -106.984894127 3.57D-06 -1.16D-10 4 1 1 0 Virial theorem: -V/T = 1.998576 @ MULPOP Li 0.50; F -0.50; ----------------------------------------------------------------------------- @ 10 -106.984894127 8.40D-07 -1.55D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.984894127305 8.40D-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 -26.11714194 -2.41202157 -1.39338046 -0.51587533 -0.00426099 0.05046706 0.05602971 0.13586399 0.16877975 0.18496915 0.22418249 0.34906860 0.42595899 0.45987771 0.46871353 0.50790843 0.63177777 0.72804631 0.79614900 0.88826058 0.99890100 1.16347907 1.22146837 1.24702359 2 B1 -0.49130702 0.03275102 0.11060578 0.20026599 0.29724127 0.46176834 0.49057124 0.59161813 0.66219038 0.92896035 1.05363513 1.24902004 1.35537889 1.36241696 1.47195553 1.53636804 1.94727009 2.48319067 2.97610976 4.33786902 4.75682409 3 B2 -0.49130702 0.03275102 0.11060578 0.20026599 0.29724127 0.46176834 0.49057124 0.59161813 0.66219038 0.92896035 1.05363513 1.24902004 1.35537889 1.36241696 1.47195553 1.53636804 1.94727009 2.48319067 2.97610976 4.33786902 4.75682409 4 A2 0.16877975 0.45987771 0.50790843 0.99890100 1.22146837 1.24702359 1.33854531 1.98547606 2.22162361 4.84080765 5.80105076 12.11735312 12.12059003 15.21315906 15.53499817 31.79350114 E(LUMO) : -0.00426099 au (symmetry 1) - E(HOMO) : -0.49130702 au (symmetry 2) ------------------------------------------ gap : 0.48704603 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.467 0.932 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.984894127305 @ Nuclear repulsion: 10.000000000000 @ Electronic energy: -116.984894127305 @ Final gradient norm: 0.000000839683 Date and time (Linux) : Wed Jan 22 22:24:18 2020 Host name : nazare087.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 1.0023 -0.0624 -0.0230 0.0051 -0.0210 -0.0572 2 Li :s 0.0000 0.0190 0.0654 0.1618 0.1121 -0.0739 0.0339 3 Li :s 0.0001 0.0367 0.0802 0.2152 9.1678 -9.5385 -36.2605 4 Li :s 0.0002 -0.0109 0.0156 -0.1062 -16.3218 16.7556 64.6944 5 Li :s -0.0000 0.0006 -0.0004 0.0045 2.4489 -2.0752 -6.4892 6 Li :pz -0.0000 -0.0234 0.0384 0.0945 -0.0230 0.0037 -0.0343 7 Li :pz 0.0001 0.0232 0.0055 0.0748 -0.1323 -0.1301 0.0865 8 Li :pz -0.0000 0.0028 0.0027 -0.0228 -0.0295 0.9821 -0.8045 9 Li :pz 0.0000 -0.0007 -0.0004 0.0001 -0.4378 -1.3877 0.5361 10 Li :dxx 0.0000 -0.0010 -0.0034 -0.0085 -0.0298 -0.0269 0.0718 11 Li :dyy 0.0000 -0.0010 -0.0034 -0.0085 -0.0298 -0.0269 0.0718 12 Li :dzz -0.0001 -0.0049 0.0098 0.0190 0.0031 0.1429 0.0598 13 Li :dxx -0.0001 -0.0072 -0.0150 -0.0257 0.1477 0.1043 -0.3640 14 Li :dyy -0.0001 -0.0072 -0.0150 -0.0257 0.1477 0.1043 -0.3640 15 Li :dzz 0.0002 -0.0085 -0.0112 -0.0020 0.0013 -0.5091 -0.3401 16 Li :dxx -0.0000 0.0010 -0.0033 0.0139 1.7689 -1.9193 -7.0949 17 Li :dyy -0.0000 0.0010 -0.0033 0.0139 1.7689 -1.9193 -7.0949 18 Li :dzz -0.0000 0.0014 -0.0007 -0.0088 1.8367 -1.6702 -7.0480 21 Li :fzzz -0.0000 -0.0032 0.0073 0.0085 0.0030 0.0234 -0.0145 22 Li :fxxz -0.0000 -0.0023 0.0002 -0.0006 -0.0027 -0.0388 0.0152 23 Li :fyyz -0.0000 -0.0023 0.0002 -0.0006 -0.0027 -0.0388 0.0152 24 Li :fzzz 0.0000 -0.0021 0.0017 -0.0066 -0.0061 -0.0564 0.0271 25 Li :g500 0.0000 0.0003 0.0004 0.0008 -0.0069 -0.0117 0.0122 26 Li :g500 0.0000 0.0007 0.0008 0.0016 -0.0139 -0.0234 0.0243 27 Li :g500 -0.0000 0.0008 0.0009 -0.0007 -0.0039 0.0199 0.0260 28 Li :g500 0.0000 0.0003 0.0004 0.0008 -0.0069 -0.0117 0.0122 29 Li :g500 -0.0000 0.0008 0.0009 -0.0007 -0.0039 0.0199 0.0260 30 Li :g500 -0.0000 0.0001 0.0020 0.0008 0.0038 0.0371 0.0113 31 F :s 1.0018 -0.0008 -0.0084 0.0008 0.0007 0.0030 -0.0022 32 F :s 0.0072 0.0408 0.9380 -0.0596 -0.0202 0.0540 -0.0250 33 F :s 0.0002 -0.0011 0.0068 -0.0110 -0.0099 -0.0380 0.0277 34 F :s -0.0025 -0.0000 -0.0105 0.0043 -0.0217 -0.0549 0.0388 35 F :s -0.0038 0.0115 -0.0463 -0.0798 0.1012 0.2449 -0.2250 36 F :pz -0.0017 -0.0242 -0.0363 -0.9381 0.0120 0.0140 0.0178 37 F :pz 0.0009 0.0029 0.0027 -0.0028 -0.0087 -0.0533 0.0269 38 F :pz 0.0007 -0.0108 -0.0059 0.0589 0.0392 0.2328 -0.1190 39 F :pz 0.0005 -0.0001 0.0140 -0.0267 -0.0291 -0.0508 0.0517 46 F :dxx 0.0003 -0.0007 0.0056 -0.0068 -0.0105 -0.0379 0.0277 47 F :dyy 0.0003 -0.0007 0.0056 -0.0068 -0.0105 -0.0379 0.0277 48 F :dzz 0.0003 0.0024 0.0110 0.0013 -0.0100 -0.0413 0.0258 52 F :fxxz -0.0000 0.0012 0.0007 -0.0053 -0.0040 -0.0230 0.0115 53 F :fyyz -0.0000 0.0012 0.0007 -0.0053 -0.0040 -0.0230 0.0115 54 F :fzzz -0.0000 0.0006 -0.0005 -0.0074 -0.0040 -0.0232 0.0123 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0560 0.0000 0.0632 -0.0247 -0.0691 -0.0645 0.0000 2 Li :s -0.0886 0.0000 0.2857 -0.1183 -0.0171 0.1039 0.0000 3 Li :s -27.6907 0.0000 60.6363 3.3855 -49.0293 -43.7710 0.0000 4 Li :s 49.6049 -0.0000-103.5661 -2.3513 87.0616 80.6988 -0.0000 5 Li :s -3.7044 0.0000 6.6625 0.3558 -4.4017 -3.7640 0.0000 6 Li :pz 0.0013 0.0000 -0.0469 -0.0169 -0.0901 -0.0093 0.0000 7 Li :pz 1.0273 -0.0000 -0.0110 3.6013 1.4838 3.7565 -0.0000 8 Li :pz 1.6803 0.0000 1.0504 -2.2063 1.6357 -0.9097 0.0000 9 Li :pz -0.8915 -0.0000 -0.4293 0.7937 -0.5086 0.2634 -0.0000 10 Li :dxx 0.1575 -0.4062 -0.0110 0.2663 0.1057 -0.3849 -0.8475 11 Li :dyy 0.1575 0.4062 -0.0110 0.2663 0.1057 -0.3849 0.8475 12 Li :dzz -0.0082 -0.0000 -0.0639 -0.2127 -0.1498 0.7030 -0.0000 13 Li :dxx -0.8629 1.8237 0.0742 -1.4551 -0.8596 1.4674 3.9133 14 Li :dyy -0.8629 -1.8237 0.0742 -1.4551 -0.8596 1.4674 -3.9133 15 Li :dzz 0.7058 -0.0000 0.7858 2.0134 2.1225 -1.8182 -0.0000 16 Li :dxx -5.3494 -0.9069 12.1782 0.5967 -10.5188 -10.5057 -0.8294 17 Li :dyy -5.3494 0.9069 12.1782 0.5967 -10.5188 -10.5057 0.8294 18 Li :dzz -6.2710 0.0000 11.7587 -0.8016 -11.3040 -9.7097 0.0000 19 Li :fxxz -0.0445 -0.0143 -0.0150 -0.0742 -0.0825 -0.0435 0.0805 20 Li :fyyz -0.0445 0.0143 -0.0150 -0.0742 -0.0825 -0.0435 -0.0805 21 Li :fzzz 0.0507 -0.0000 0.0484 0.0038 0.1052 0.0501 -0.0000 22 Li :fxxz -0.1912 0.0433 -0.1256 -0.2237 -0.3733 -0.4262 -0.2965 23 Li :fyyz -0.1912 -0.0433 -0.1256 -0.2237 -0.3733 -0.4262 0.2965 24 Li :fzzz -0.1486 0.0000 -0.1115 0.0645 -0.3193 0.1792 0.0000 25 Li :g500 0.0464 -0.1388 0.0154 0.0885 0.0332 -0.1467 -0.2957 26 Li :g500 0.0929 0.0000 0.0307 0.1771 0.0664 -0.2935 0.0000 27 Li :g500 -0.0108 -0.1388 -0.0195 -0.0199 -0.1220 0.0346 -0.2899 28 Li :g500 0.0464 0.1388 0.0154 0.0885 0.0332 -0.1467 0.2957 29 Li :g500 -0.0108 0.1388 -0.0195 -0.0199 -0.1220 0.0346 0.2899 30 Li :g500 -0.0375 -0.0000 -0.0200 -0.0795 -0.1186 0.2388 -0.0000 31 F :s -0.0008 0.0000 0.0028 -0.0169 0.0001 -0.0240 0.0000 32 F :s -0.0690 0.0000 -0.0039 0.0571 0.1215 -0.1521 0.0000 33 F :s 0.0060 0.0000 -0.0377 0.2378 0.0158 0.2971 0.0000 34 F :s 0.1409 0.0000 -0.0038 0.6240 0.2715 0.6693 -0.0000 35 F :s -1.4042 0.0000 -0.3270 -4.6547 -2.4845 -6.1929 0.0000 36 F :pz 0.0457 -0.0000 0.0614 0.0961 -0.0662 0.0474 -0.0000 37 F :pz -0.0803 0.0000 -0.0767 0.0939 -0.1477 -0.0118 0.0000 38 F :pz 0.3258 -0.0000 0.3262 -0.4448 0.6097 0.0409 -0.0000 39 F :pz 0.3938 -0.0000 0.1133 1.2454 0.7053 1.2422 -0.0000 43 F :dxx 0.0018 -0.0002 -0.0022 0.0186 0.0027 0.0218 -0.0001 44 F :dyy 0.0018 0.0002 -0.0022 0.0186 0.0027 0.0218 0.0001 45 F :dzz -0.0019 0.0000 -0.0038 0.0152 -0.0021 0.0224 0.0000 46 F :dxx 0.0404 -0.0015 -0.0241 0.2844 0.0714 0.3255 0.0027 47 F :dyy 0.0404 0.0015 -0.0241 0.2844 0.0714 0.3255 -0.0027 48 F :dzz -0.0039 0.0000 -0.0404 0.2462 -0.0028 0.3268 -0.0000 52 F :fxxz -0.0303 -0.0003 -0.0313 0.0466 -0.0556 -0.0052 0.0020 53 F :fyyz -0.0303 0.0003 -0.0313 0.0466 -0.0556 -0.0052 -0.0020 54 F :fzzz -0.0288 0.0000 -0.0312 0.0488 -0.0547 -0.0036 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.0366 -0.0090 0.0555 0.0098 0.0980 0.0146 -0.0000 2 Li :px -0.0511 -0.1653 -0.3626 -0.2414 1.6236 0.1006 0.0000 3 Li :px -0.0299 0.5893 2.1447 1.0721 -2.5933 -0.1601 -0.0000 4 Li :px 0.0039 -1.3071 -1.2565 -0.4211 0.8797 0.0491 -0.0000 5 Li :dxz -0.0238 0.1036 -0.2069 0.8836 0.3743 -1.1509 -0.0000 6 Li :dxz 0.0059 -0.4415 0.8942 -3.9475 -1.8518 5.3040 0.0000 7 Li :dxz -0.0293 0.2263 -0.5836 1.7829 0.5118 -1.2420 -0.0000 8 Li :fxxx 0.0013 0.0097 0.0308 0.0059 -0.0769 -0.0616 -0.0822 9 Li :fxyy 0.0013 0.0097 0.0308 0.0059 -0.0769 -0.0616 0.2467 10 Li :fxzz -0.0076 0.0132 0.0304 0.0695 -0.0737 0.1882 -0.0000 11 Li :fxxx 0.0011 -0.0256 -0.0702 -0.0202 0.2048 0.1758 0.2632 12 Li :fxyy 0.0011 -0.0256 -0.0702 -0.0202 0.2048 0.1758 -0.7896 13 Li :fxzz -0.0023 -0.0269 -0.0640 -0.1660 0.1805 -0.7387 -0.0000 14 Li :g500 -0.0003 0.0342 -0.0692 0.2987 0.1350 -0.4143 -0.0070 15 Li :g500 -0.0003 0.0342 -0.0692 0.2987 0.1350 -0.4143 0.0209 16 Li :g500 -0.0027 0.0352 -0.0685 0.3032 0.1340 -0.4180 -0.0000 17 F :px -0.9149 0.0565 -0.0974 -0.1712 -0.1373 -0.0393 0.0000 18 F :px 0.0068 0.0046 0.0028 0.0157 -0.0149 0.0895 -0.0000 19 F :px 0.0070 -0.0201 -0.0119 -0.0472 0.0692 -0.3686 0.0000 20 F :px -0.0458 0.0134 -0.0187 -0.0311 -0.0774 0.4409 -0.0000 23 F :dxz 0.0110 0.0036 0.0013 0.0295 -0.0151 0.0284 0.0000 27 F :fxxx -0.0013 0.0019 0.0012 0.0033 -0.0075 0.0378 0.0004 28 F :fxyy -0.0013 0.0019 0.0012 0.0033 -0.0075 0.0378 -0.0012 29 F :fxzz -0.0034 0.0023 0.0007 0.0034 -0.0062 0.0267 -0.0000 Orbital 8 9 10 11 1 Li :px 0.0299 0.3366 0.0103 0.0748 2 Li :px 0.8807 -0.0379 -1.6585 -0.7465 3 Li :px -0.4670 2.3124 0.0889 0.0677 4 Li :px 0.1179 -0.6261 -0.0145 -0.0083 5 Li :dxz -1.8128 -0.2409 -1.2724 2.6482 6 Li :dxz 8.3886 0.9426 3.1325 -10.8190 7 Li :dxz -1.1941 -0.0912 -0.8773 1.0429 8 Li :fxxx 0.0450 0.1739 0.0525 0.0741 9 Li :fxyy 0.0450 0.1739 0.0525 0.0741 10 Li :fxzz -0.2768 0.1919 -0.1789 -0.4036 11 Li :fxxx -0.1418 -0.4975 0.1327 0.0056 12 Li :fxyy -0.1418 -0.4975 0.1327 0.0056 13 Li :fxzz 0.9787 -0.4143 -0.6486 -0.1982 14 Li :g500 -0.6024 -0.0813 -0.4143 0.9395 15 Li :g500 -0.6024 -0.0813 -0.4143 0.9395 16 Li :g500 -0.6032 -0.0699 -0.5020 0.9111 17 F :px -0.3091 -0.0499 -0.2430 -0.3309 18 F :px -0.3049 0.0007 0.6983 0.5602 19 F :px 1.2905 0.0027 -3.1499 -2.5226 20 F :px -1.5628 -0.1928 3.9208 2.4807 22 F :dxz -0.0072 -0.0019 -0.0034 -0.0145 23 F :dxz -0.0518 0.0175 -0.1335 -0.1422 24 F :fxxx -0.0037 -0.0003 0.0129 0.0104 25 F :fxyy -0.0037 -0.0003 0.0129 0.0104 26 F :fxzz -0.0046 0.0001 0.0127 0.0075 27 F :fxxx -0.1284 -0.0012 0.3189 0.2494 28 F :fxyy -0.1284 -0.0012 0.3189 0.2494 29 F :fxzz -0.1254 -0.0001 0.3196 0.2676 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.0366 -0.0090 0.0555 0.0098 0.0980 0.0146 0.0000 2 Li :py -0.0511 -0.1653 -0.3626 -0.2414 1.6236 0.1006 -0.0000 3 Li :py -0.0299 0.5893 2.1447 1.0721 -2.5933 -0.1601 -0.0000 4 Li :py 0.0039 -1.3071 -1.2565 -0.4211 0.8797 0.0491 -0.0000 5 Li :dyz -0.0238 0.1036 -0.2069 0.8836 0.3743 -1.1509 -0.0000 6 Li :dyz 0.0059 -0.4415 0.8942 -3.9475 -1.8518 5.3040 0.0000 7 Li :dyz -0.0293 0.2263 -0.5836 1.7829 0.5118 -1.2420 0.0000 8 Li :fxxy 0.0013 0.0097 0.0308 0.0059 -0.0769 -0.0616 0.2467 9 Li :fyyy 0.0013 0.0097 0.0308 0.0059 -0.0769 -0.0616 -0.0822 10 Li :fyzz -0.0076 0.0132 0.0304 0.0695 -0.0737 0.1882 0.0000 11 Li :fxxy 0.0011 -0.0256 -0.0702 -0.0202 0.2048 0.1758 -0.7896 12 Li :fyyy 0.0011 -0.0256 -0.0702 -0.0202 0.2048 0.1758 0.2632 13 Li :fyzz -0.0023 -0.0269 -0.0640 -0.1660 0.1805 -0.7387 0.0000 14 Li :g500 -0.0003 0.0342 -0.0692 0.2987 0.1350 -0.4143 0.0209 15 Li :g500 -0.0003 0.0342 -0.0692 0.2987 0.1350 -0.4143 -0.0070 16 Li :g500 -0.0027 0.0352 -0.0685 0.3032 0.1340 -0.4180 0.0000 17 F :py -0.9149 0.0565 -0.0974 -0.1712 -0.1373 -0.0393 0.0000 18 F :py 0.0068 0.0046 0.0028 0.0157 -0.0149 0.0895 -0.0000 19 F :py 0.0070 -0.0201 -0.0119 -0.0472 0.0692 -0.3686 0.0000 20 F :py -0.0458 0.0134 -0.0187 -0.0311 -0.0774 0.4409 -0.0000 23 F :dyz 0.0110 0.0036 0.0013 0.0295 -0.0151 0.0284 0.0000 27 F :fxxy -0.0013 0.0019 0.0012 0.0033 -0.0075 0.0378 -0.0012 28 F :fyyy -0.0013 0.0019 0.0012 0.0033 -0.0075 0.0378 0.0004 29 F :fyzz -0.0034 0.0023 0.0007 0.0034 -0.0062 0.0267 -0.0000 Orbital 8 9 10 11 1 Li :py 0.0299 0.3366 0.0103 0.0748 2 Li :py 0.8807 -0.0379 -1.6585 -0.7465 3 Li :py -0.4670 2.3124 0.0889 0.0677 4 Li :py 0.1179 -0.6261 -0.0145 -0.0083 5 Li :dyz -1.8128 -0.2409 -1.2724 2.6482 6 Li :dyz 8.3886 0.9426 3.1325 -10.8190 7 Li :dyz -1.1941 -0.0912 -0.8773 1.0429 8 Li :fxxy 0.0450 0.1739 0.0525 0.0741 9 Li :fyyy 0.0450 0.1739 0.0525 0.0741 10 Li :fyzz -0.2768 0.1919 -0.1789 -0.4036 11 Li :fxxy -0.1418 -0.4975 0.1327 0.0056 12 Li :fyyy -0.1418 -0.4975 0.1327 0.0056 13 Li :fyzz 0.9787 -0.4143 -0.6486 -0.1982 14 Li :g500 -0.6024 -0.0813 -0.4143 0.9395 15 Li :g500 -0.6024 -0.0813 -0.4143 0.9395 16 Li :g500 -0.6032 -0.0699 -0.5020 0.9111 17 F :py -0.3091 -0.0499 -0.2430 -0.3309 18 F :py -0.3049 0.0007 0.6983 0.5602 19 F :py 1.2905 0.0027 -3.1499 -2.5226 20 F :py -1.5628 -0.1928 3.9208 2.4807 22 F :dyz -0.0072 -0.0019 -0.0034 -0.0145 23 F :dyz -0.0518 0.0175 -0.1335 -0.1422 24 F :fxxy -0.0037 -0.0003 0.0129 0.0104 25 F :fyyy -0.0037 -0.0003 0.0129 0.0104 26 F :fyzz -0.0046 0.0001 0.0127 0.0075 27 F :fxxy -0.1284 -0.0012 0.3189 0.2494 28 F :fyyy -0.1284 -0.0012 0.3189 0.2494 29 F :fyzz -0.1254 -0.0001 0.3196 0.2676 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.8124 1.6950 0.8085 -3.0884 0.1016 -0.0000 0.2070 2 Li :dxy -3.6473 -7.8266 -3.8009 11.5220 -0.4278 0.0000 -0.7519 3 Li :dxy 1.8139 1.6588 0.7395 -1.4417 0.0511 -0.0000 0.0806 4 Li :fxyz 0.0287 -0.1611 0.3695 0.1308 0.0692 -0.0000 1.5615 5 Li :fxyz -0.0867 0.5930 -1.1367 -0.0682 -0.0946 0.0000 -1.0286 6 Li :g500 0.2775 0.5913 0.2799 -1.0739 0.1518 -0.2887 0.0687 7 Li :g500 0.2775 0.5913 0.2799 -1.0739 0.1518 0.2887 0.0687 8 Li :g500 0.2775 0.5799 0.3122 -1.0972 -0.6315 -0.0000 0.0864 10 F :dxy 0.0004 0.0001 -0.0072 -0.0018 0.0035 0.0000 0.0104 11 F :dxy 0.0031 -0.0054 -0.0224 -0.0050 0.0690 -0.0000 0.0750 13 F :fxyz 0.0006 -0.0040 0.0118 0.0023 -0.0374 -0.0000 0.0204 Orbital 8 9 10 1 Li :dxy 0.8197 -0.2153 0.1837 2 Li :dxy -9.8947 0.2565 -0.0781 3 Li :dxy 0.9545 -0.0090 0.0142 4 Li :fxyz 0.0263 -0.6664 0.3305 5 Li :fxyz 0.0008 0.0992 -0.1978 6 Li :g500 1.0914 0.0197 -0.0118 7 Li :g500 1.0914 0.0197 -0.0118 8 Li :g500 1.1134 -0.4531 0.0751 9 F :dxy 0.0004 -0.0008 -0.0361 10 F :dxy -0.0057 0.1417 -0.0295 11 F :dxy -0.0573 1.3886 -0.0269 12 F :fxyz -0.0001 0.0004 -0.0921 13 F :fxyz 0.0063 0.0086 1.0516 14 F :g500 0.0012 -0.0299 -0.0243 15 F :g500 0.0012 -0.0299 -0.0243 16 F :g500 0.0013 -0.0290 -0.0260 Total CPU time used in SIRIUS : 2.57 seconds Total wall time used in SIRIUS : 0.96 seconds Date and time (Linux) : Wed Jan 22 22:24:18 2020 Host name : nazare087.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 : -107.3563534565743112 Iter. 1: Coupled cluster CC2 energy : -107.3562201719695679 Iter. 2: Coupled cluster CC2 energy : -107.3594218381250158 Iter. 3: Coupled cluster CC2 energy : -107.3604843523004604 Iter. 4: Coupled cluster CC2 energy : -107.3603375685576395 Iter. 5: Coupled cluster CC2 energy : -107.3603209625742210 Iter. 6: Coupled cluster CC2 energy : -107.3603476105493826 Iter. 7: Coupled cluster CC2 energy : -107.3603514096998452 Iter. 8: Coupled cluster CC2 energy : -107.3603496409878915 Iter. 9: Coupled cluster CC2 energy : -107.3603495625960988 Iter. 10: Coupled cluster CC2 energy : -107.3603494382967369 Iter. 11: Coupled cluster CC2 energy : -107.3603493922526582 Iter. 12: Coupled cluster CC2 energy : -107.3603494247460901 Iter. 13: Coupled cluster CC2 energy : -107.3603494304375801 CC2 energy converged to within 0.10D-07 is -107.360349430438 Final 2-norm of the CC vector function: 6.30787019D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9848941273 Total MP2 energy: -107.3563534566 Total CC2 energy: -107.3603494304 +--------------------------------------------+ ! 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.225 Start vector guessed from diagonal ... selected element no.256 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2338641980 6.3637685437 2 0.2951755604 8.0321355838 3 0.3013238657 8.1994394821 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.126485232476711 @@ 1 2 -107.065173870024068 @@ 1 3 -107.059025564703461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1506 % Double Excitation Contribution : 7.8494 % ||T1||/||T2|| : 3.4263 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 | | 0.811117 | | 1 1 | 2 4 | 170 | | -0.224087 | | 1 1 | 3 4 | 171 | | 0.396267 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.064321 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.063693 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.064321 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.063693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.191990 Printed all double excitations greater than 0.056034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5019 % Double Excitation Contribution : 7.4981 % ||T1||/||T2|| : 3.5124 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 | | 0.569833 | | 2 2 | 2 1 | 226 | | -0.328831 | | 3 3 | 1 1 | 256 | | -0.569833 | | 3 3 | 2 1 | 257 | | 0.328831 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.055648 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.057503 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.055648 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.057503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.192356 Printed all double excitations greater than 0.054765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4666 % Double Excitation Contribution : 8.5334 % ||T1||/||T2|| : 3.2739 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 | | 0.598335 | | 2 2 | 2 1 | 226 | | -0.291494 | | 3 3 | 1 1 | 256 | | 0.598335 | | 3 3 | 2 1 | 257 | | -0.291494 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.059321 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.059321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.191276 Printed all double excitations greater than 0.058424 -------------------------- 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.225 Start vector guessed from diagonal ... selected element no.256 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2330435113 6.3414365227 2 0.2900194485 7.8918306423 3 0.2937023171 7.9920465928 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.127305919172613 @@ 1 2 -107.070329981907378 @@ 1 3 -107.066647113381649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8384 % Double Excitation Contribution (+/-): 1.1550 % / 2.0066 % ||T1||/||T2|| : 5.5344 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 | | 0.826121 | | 1 1 | 2 4 | 170 | | -0.233773 | | 1 1 | 3 4 | 171 | | 0.406210 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 4 3 | 175 113 | (+) 15338 | -0.007220 | | 1 1 1 1 | 13 1 4 3 | 181 113 | (+) 16403 | 0.008145 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.009195 | | 1 1 1 1 | 24 1 4 3 | 192 113 | (+) 18449 | -0.009314 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.009265 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.008748 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.012046 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.009562 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.013206 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.008414 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.009110 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.011840 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.020003 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.014668 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.007556 | | 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | 0.025193 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.015659 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.013264 | | 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | -0.008138 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.020794 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.025024 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.011047 | | 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.012806 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.008841 | | 1 1 1 1 | 8 3 4 4 | 176 171 | (-) 15571 | 0.007155 | | 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.011305 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.007258 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.010323 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.011855 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.015687 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.017904 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.023019 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.026302 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.029823 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.032704 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.022637 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.025248 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.029517 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.032409 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.013357 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.014256 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.016867 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.017799 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.008369 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.008601 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.011443 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.012914 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.008258 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.007943 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.007858 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.008876 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | -0.007447 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.008694 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.007881 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.008848 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.008143 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.010630 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.012644 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.013245 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.014625 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.011294 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.012967 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.013776 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.015142 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.008198 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.008601 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.015687 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.017904 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.023019 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.026302 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.029823 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.032704 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.022637 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.025248 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.029517 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.032409 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.013357 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.014256 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.016867 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.017799 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.008369 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.008601 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.011443 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.012914 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.008258 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.007943 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.007858 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.008876 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | -0.007447 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.008694 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.007881 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.008848 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.008143 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.010630 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.012644 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.013245 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.014625 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.011294 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.012967 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.013776 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.015142 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.008198 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.008601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.196813 Printed all double excitations greater than 0.007112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4721 % Double Excitation Contribution (+/-): 1.0100 % / 1.5179 % ||T1||/||T2|| : 6.2095 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 | | 0.559661 | | 2 2 | 2 1 | 226 | | -0.352819 | | 3 3 | 1 1 | 256 | | 0.559661 | | 3 3 | 2 1 | 257 | | -0.352819 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | -0.006675 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.007174 | | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.006541 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (+) 25336 | 0.007182 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | -0.007784 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.007061 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.007150 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.011081 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.011788 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.007931 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.008278 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.014067 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.014891 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.007658 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.008085 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.007939 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.008587 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.006600 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.006792 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.010783 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.011402 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.006706 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.007042 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.013223 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.013900 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.007699 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008083 | | 2 1 2 1 | 1 29 1 4 | 225 197 | (+) 25397 | -0.006787 | | 2 1 2 1 | 1 29 1 4 | 225 197 | (-) 25397 | 0.007223 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.006675 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.007174 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | -0.006541 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (+) 32776 | 0.007182 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | -0.007784 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.007061 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.007150 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.011081 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.011788 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.007931 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.008278 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.014067 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.014891 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.007658 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.008085 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.007939 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.008587 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.006600 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.006792 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.010783 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.011402 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006706 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007042 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.013223 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.013900 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.007699 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.008083 | | 3 1 3 1 | 1 29 1 4 | 256 197 | (+) 32837 | -0.006787 | | 3 1 3 1 | 1 29 1 4 | 256 197 | (-) 32837 | 0.007223 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.011886 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.023183 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.016289 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.024214 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.012225 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.013669 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006715 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.008396 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.007027 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.010543 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.008341 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.014110 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.006449 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.008447 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.022121 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.021675 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.010309 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.022437 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.020132 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.015733 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.014061 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.019390 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.021098 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.009602 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.010599 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.010560 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.011879 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | -0.006834 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.007609 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.021675 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.010309 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.018244 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.013755 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.009129 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.011500 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.007178 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.011021 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.012198 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.007311 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.022437 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.020132 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.013755 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.009129 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.008113 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.015733 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.014061 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.011500 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.007178 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.019390 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021098 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.011021 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.012198 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.009602 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.010599 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.010560 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.011879 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007311 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | -0.006834 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.007609 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.011886 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.023183 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.016289 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.024214 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.012225 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013669 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006715 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008396 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.007027 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.010543 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.008341 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.014110 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.006449 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.197456 Printed all double excitations greater than 0.006360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3192 % Double Excitation Contribution (+/-): 0.7918 % / 1.8890 % ||T1||/||T2|| : 6.0251 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 | | -0.575825 | | 2 2 | 2 1 | 226 | | 0.342662 | | 3 3 | 1 1 | 256 | | 0.575825 | | 3 3 | 2 1 | 257 | | -0.342662 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | 0.006878 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.007441 | | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.006783 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (+) 25336 | -0.007419 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | 0.008040 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.007125 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.007584 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.011346 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.012434 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.008093 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.008628 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.014446 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.015501 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.007356 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.008012 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.008222 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.008911 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.006763 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.007040 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.011108 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.011810 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006934 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.013647 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.014374 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.007497 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.007904 | | 2 1 2 1 | 1 29 1 4 | 225 197 | (+) 25397 | 0.007019 | | 2 1 2 1 | 1 29 1 4 | 225 197 | (-) 25397 | -0.007446 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.006878 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.007441 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | -0.006783 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (+) 32776 | 0.007419 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | -0.008040 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.007125 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.007584 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.011346 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.012434 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.008093 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.008628 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.014446 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.015501 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.007356 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.008012 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.008222 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.008911 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.006763 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.007040 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.011108 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.011810 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.006934 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.013647 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.014374 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.007497 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.007904 | | 3 1 3 1 | 1 29 1 4 | 256 197 | (+) 32837 | -0.007019 | | 3 1 3 1 | 1 29 1 4 | 256 197 | (-) 32837 | 0.007446 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.012738 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.024417 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.017078 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.025134 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.012646 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.014121 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | -0.006927 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.008651 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.007244 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.010683 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.008392 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.013951 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008278 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.024956 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.010301 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.024156 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.019809 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.025024 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.013725 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.017573 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.020543 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021591 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.010150 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.010749 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.011427 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.011806 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | 0.007520 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.007433 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.010301 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.024156 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.019756 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.008654 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.014532 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.006840 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.012328 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.011401 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011596 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006733 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.019809 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.025024 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.008654 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.014532 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.008217 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.013725 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.017573 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.006840 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.012328 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.020543 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021591 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.011401 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.011596 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.010150 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.010749 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.011427 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.011806 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006733 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | -0.007520 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.007433 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.012738 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.024417 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.017078 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.025134 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.012646 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.014121 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006927 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008651 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.007244 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.010683 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.008392 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.013951 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.197301 Printed all double excitations greater than 0.006549 ******************************************************************************* -------------------------- 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.127 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2295809569 6.2472156256 2 0.3007036522 8.1825626125 3 0.3098879692 8.4324805918 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.130768473535312 @@ 2 2 -107.059645778268717 @@ 2 3 -107.050461461242818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1315 % Double Excitation Contribution : 7.8685 % ||T1||/||T2|| : 3.4218 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 | | 0.810618 | | 1 2 | 2 1 | 126 | | -0.230408 | | 1 2 | 3 1 | 127 | | 0.391048 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | 0.061390 | | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.073180 | | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.057876 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.069344 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.063132 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.060787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.191970 Printed all double excitations greater than 0.056102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2130 % Double Excitation Contribution : 7.7870 % ||T1||/||T2|| : 3.4412 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 | | -0.805994 | | 2 1 | 2 4 | 95 | | 0.463711 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.066193 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.064059 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.067540 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.064634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.192055 Printed all double excitations greater than 0.055810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2910 % Double Excitation Contribution : 7.7090 % ||T1||/||T2|| : 3.4600 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 | | 0.817544 | | 1 2 | 3 1 | 127 | | 0.234316 | | 1 2 | 4 1 | 128 | | -0.313489 | | 1 2 | 7 1 | 131 | | 0.233432 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.078848 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | 0.071616 | | 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | 0.066696 | | 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | 0.062255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.192136 Printed all double excitations greater than 0.055530 ******************************************************************************* -------------------------- 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.127 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2290695987 6.2333008614 2 0.2997071884 8.1554474554 3 0.3079447759 8.3796036129 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.131279831725536 @@ 2 2 -107.060642241987850 @@ 2 3 -107.052404654520615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1496 % Double Excitation Contribution (+/-): 0.9027 % / 1.9477 % ||T1||/||T2|| : 5.8380 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 | | 0.826279 | | 1 2 | 2 1 | 126 | | -0.245849 | | 1 2 | 3 1 | 127 | | 0.398820 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.036381 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.035150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.197129 Printed all double excitations greater than 0.033766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9667 % Double Excitation Contribution (+/-): 1.0645 % / 1.9688 % ||T1||/||T2|| : 5.6540 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 | | -0.818010 | | 2 1 | 2 4 | 95 | | 0.482100 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (+) 26717 | -0.007341 | | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.009320 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007041 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008637 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | 0.008189 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.012125 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.009021 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.009260 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | -0.009204 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.013087 | | 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.008324 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.009226 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.012934 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.020899 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.014104 | | 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.007084 | | 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.026053 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.015821 | | 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.012083 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | 0.016472 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.017973 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.023358 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.025386 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.030887 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.033517 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.021608 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.023330 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.029648 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.032455 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.014302 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.015067 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.016492 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.017467 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.008103 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.008357 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.011086 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.012561 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.008425 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.008069 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.007580 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.008625 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.010155 | | 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.008018 | | 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.013465 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.008405 | | 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.007557 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011557 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.013778 | | 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007199 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.007863 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.013800 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.012840 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.017149 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.009916 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.014307 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.016803 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.017712 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.007147 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.009910 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009890 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | -0.007035 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007242 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.008442 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.009382 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.012800 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.014124 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.015684 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.017155 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.012876 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.013949 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.016020 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.017523 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.007252 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009286 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009807 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007208 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.009161 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.020051 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.025043 | | 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.010028 | | 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.012387 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | -0.016984 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.014997 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.025147 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.029009 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.033715 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.019993 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.023426 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.030263 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.032664 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.014428 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.015043 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.016903 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.017496 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.008318 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.008353 | | 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007313 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.011461 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.012602 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | 0.008565 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | -0.008061 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | -0.007777 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | 0.008621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.196943 Printed all double excitations greater than 0.006967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1551 % Double Excitation Contribution (+/-): 0.9037 % / 1.9412 % ||T1||/||T2|| : 5.8439 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 | | 0.206042 | | 1 2 | 2 1 | 126 | | 0.821258 | | 1 2 | 3 1 | 127 | | 0.228547 | | 1 2 | 4 1 | 128 | | -0.335539 | | 1 2 | 7 1 | 131 | | 0.260161 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.036809 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.035126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197135 Printed all double excitations greater than 0.033734 ******************************************************************************* -------------------------- 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.143 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2295809569 6.2472156256 2 0.3007036522 8.1825626125 3 0.3098879692 8.4324805918 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.130768473535298 @@ 3 2 -107.059645778268717 @@ 3 3 -107.050461461242804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1315 % Double Excitation Contribution : 7.8685 % ||T1||/||T2|| : 3.4218 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 | | 0.810618 | | 1 3 | 2 1 | 142 | | -0.230408 | | 1 3 | 3 1 | 143 | | 0.391048 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.063132 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.060787 | | 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | 0.061390 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.073180 | | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.057876 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.069344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.191970 Printed all double excitations greater than 0.056102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2130 % Double Excitation Contribution : 7.7870 % ||T1||/||T2|| : 3.4412 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 | | -0.805994 | | 3 1 | 2 4 | 95 | | 0.463711 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.067540 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.064634 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.066193 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.064059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.192055 Printed all double excitations greater than 0.055810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2910 % Double Excitation Contribution : 7.7090 % ||T1||/||T2|| : 3.4600 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 | | 0.817544 | | 1 3 | 3 1 | 143 | | 0.234316 | | 1 3 | 4 1 | 144 | | -0.313489 | | 1 3 | 7 1 | 147 | | 0.233432 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.078848 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | 0.071616 | | 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | 0.066696 | | 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | 0.062255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.192136 Printed all double excitations greater than 0.055530 ******************************************************************************* -------------------------- 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.143 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2290695987 6.2333008614 2 0.2997071884 8.1554474554 3 0.3079447759 8.3796036129 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.131279831725521 @@ 3 2 -107.060642241987850 @@ 3 3 -107.052404654520615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1496 % Double Excitation Contribution (+/-): 0.9027 % / 1.9477 % ||T1||/||T2|| : 5.8380 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 | | 0.826279 | | 1 3 | 2 1 | 142 | | -0.245849 | | 1 3 | 3 1 | 143 | | 0.398820 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.036381 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.035150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.197129 Printed all double excitations greater than 0.033766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9667 % Double Excitation Contribution (+/-): 1.0645 % / 1.9688 % ||T1||/||T2|| : 5.6540 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 | | -0.818010 | | 3 1 | 2 4 | 95 | | 0.482100 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (+) 26717 | -0.007341 | | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.009320 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007041 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008637 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | 0.008189 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.012125 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.009021 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.009260 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | -0.009204 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.013087 | | 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.008324 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.009226 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.012934 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.020899 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.014104 | | 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.007084 | | 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.026053 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.015821 | | 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.012083 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.016984 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.014997 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.025147 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.029009 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.033715 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.019993 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.023426 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.030263 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.032664 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.014428 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.015043 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.016903 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.017496 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.008318 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.008353 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.011461 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.012602 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.008565 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.008061 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.007777 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.008621 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.010155 | | 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.008018 | | 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.013465 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.008405 | | 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.007557 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011557 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.013778 | | 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007199 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.009382 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.014124 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.017155 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.013949 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.017523 | | 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.007252 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009807 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007208 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.007863 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.013800 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.012840 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.017149 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.009916 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.014307 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.016803 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.017712 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.007147 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009910 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009890 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.007035 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007242 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.009161 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.020051 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.025043 | | 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.010028 | | 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.012387 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | -0.017973 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.025386 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.033517 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.023330 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.032455 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.015067 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.017467 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.008357 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.012561 | | 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | -0.008069 | | 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | 0.008625 | | 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007313 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | -0.016472 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.023358 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.030887 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.021608 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.029648 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.014302 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.016492 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.008103 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.011086 | | 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | -0.008425 | | 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | 0.007580 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.008442 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.012800 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.015684 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.012876 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.016020 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.196943 Printed all double excitations greater than 0.006967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1551 % Double Excitation Contribution (+/-): 0.9037 % / 1.9412 % ||T1||/||T2|| : 5.8439 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 | | 0.206042 | | 1 3 | 2 1 | 142 | | 0.821258 | | 1 3 | 3 1 | 143 | | 0.228547 | | 1 3 | 4 1 | 144 | | -0.335539 | | 1 3 | 7 1 | 147 | | 0.260161 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.036809 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.035126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197135 Printed all double excitations greater than 0.033734 ******************************************************************************* -------------------------- 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. 65 Start vector guessed from diagonal ... selected element no. 96 Start vector guessed from diagonal ... selected element no. 66 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2951758135 8.0321424711 2 0.2963791800 8.0648877381 3 0.3614422782 9.8353447010 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.065173616919552 @@ 4 2 -107.063970250463612 @@ 4 3 -106.998907152267734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2150 % Double Excitation Contribution : 7.7850 % ||T1||/||T2|| : 3.4417 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 | | 0.568940 | | 2 3 | 2 1 | 97 | | -0.328314 | | 3 2 | 1 1 | 65 | | 0.568960 | | 3 2 | 2 1 | 66 | | -0.328326 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012055 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.011614 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.014736 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.013430 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.015918 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.030285 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.041106 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.052948 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.037154 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.049113 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.024788 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027358 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013367 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016531 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.014105 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.027244 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.036715 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.046915 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.032715 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.043441 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.021469 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.023876 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.011606 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.015146 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.012469 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.015209 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.017339 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023521 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.027057 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.022036 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.026030 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.011877 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.015071 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.015039 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.024666 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.017099 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.030730 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.017665 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.013938 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | -0.012632 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.023392 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.028471 | | 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | -0.014741 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.027243 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.036713 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.046913 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.032714 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.043441 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.021469 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.023875 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.011334 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.015420 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.013350 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.015208 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.015070 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.011375 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.015040 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.024667 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.017100 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.030731 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.017665 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.013938 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.012632 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.023392 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.028473 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.015958 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.021785 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.023985 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.020315 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.023098 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.013254 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.012054 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.011613 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.014735 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.013429 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.015918 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.011606 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.015145 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.012468 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.030284 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.041104 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.052946 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.037153 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049112 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.024787 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027357 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.015958 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.021784 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.023984 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.020314 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.023097 | | 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | -0.014742 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.011335 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.015421 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.013351 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.011375 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013366 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016530 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.014104 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013254 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.017339 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023520 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.027056 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.022035 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.026028 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.011876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.192057 Printed all double excitations greater than 0.011161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4535 % Double Excitation Contribution : 7.5465 % ||T1||/||T2|| : 3.5002 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 | | 0.572157 | | 2 3 | 2 1 | 97 | | -0.325724 | | 3 2 | 1 1 | 65 | | -0.572010 | | 3 2 | 2 1 | 66 | | 0.325639 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.012126 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.011680 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.014822 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.013507 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.016009 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.026942 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.039530 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.052640 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.036904 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.049301 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.024935 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027487 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.013434 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016615 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.014182 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.026942 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.036475 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.046995 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.032802 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.043852 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.021676 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.024109 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.011737 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.015325 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.012573 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.015077 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.012160 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.020702 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.025885 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.021181 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.025646 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.011753 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014898 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.015140 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.024842 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.017208 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.030934 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.017778 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.014021 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | -0.012720 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.023537 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.028648 | | 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | -0.014827 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.026951 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.036484 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.047006 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.032810 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.043864 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.021682 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.024115 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.011237 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.015290 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.013249 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.015082 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.014902 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.011445 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.015137 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.024836 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.017204 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.030926 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.017773 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.014017 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | 0.012717 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.023530 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.028641 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.015216 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.020702 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.023545 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.019702 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.023122 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013243 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.012129 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.011683 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.014826 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.013510 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.016012 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.011740 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.015328 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.012575 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.026951 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.039540 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.052652 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.036913 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049315 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.024942 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027495 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.015221 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.020709 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.023551 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.019706 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.023126 | | 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | 0.014824 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.011234 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.015287 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013246 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.011447 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013437 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016619 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.014185 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013247 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012166 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.020709 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.025892 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.021186 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.025651 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.011756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.192305 Printed all double excitations greater than 0.010988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9143 % Double Excitation Contribution : 8.0857 % ||T1||/||T2|| : 3.3716 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 | | 0.347308 | | 2 3 | 2 1 | 97 | | 0.550523 | | 3 2 | 1 1 | 65 | | 0.347175 | | 3 2 | 2 1 | 66 | | 0.550300 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.020582 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.024154 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.036138 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.022114 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.032418 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.017436 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.017568 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.018308 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020663 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.031976 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.018649 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.028608 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.015436 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.015302 | | 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | 0.011551 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.027295 | | 4 1 1 1 | 13 38 1 3 | 13 150 | 57203 | -0.014404 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.025214 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.041258 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.049588 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.037266 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.046883 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.023147 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.026514 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012916 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.015970 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.013401 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.012658 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.012446 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.011513 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.018035 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.021143 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.011821 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.014668 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.018678 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.018306 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020674 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.031994 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.018657 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.028612 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.015443 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.015311 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.014256 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.022887 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.016774 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.029088 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.016810 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.014090 | | 4 1 1 1 | 13 52 3 4 | 45 220 | 66055 | -0.011411 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.023002 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.027307 | | 4 1 1 1 | 11 52 4 4 | 59 220 | 66069 | -0.014409 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.026526 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012921 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.015976 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.013405 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.018026 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.021140 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.011819 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.014662 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.018667 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.014054 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.013019 | | 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | 0.015296 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.022301 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.037246 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.043692 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.033449 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.041437 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.019904 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.023288 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.014630 | | 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.011836 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.020581 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.024168 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.036159 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.022123 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.032423 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.017444 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.017577 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.022305 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.037261 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.043713 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.033465 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.041455 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.019912 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.014249 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.022876 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.016766 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.029075 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.016803 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.014084 | | 2 1 3 1 | 30 37 1 3 | 125 149 | 57189 | -0.011406 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.022992 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.013247 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.011967 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.012749 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.012791 | | 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | 0.011555 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.014060 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.013025 | | 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | 0.015301 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.023298 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.014636 | | 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.011840 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.025220 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.041272 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.049612 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.037285 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.046903 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.023157 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.012661 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.012449 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.011516 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.013247 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.011968 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.012751 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.012793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.191744 Printed all double excitations greater than 0.011374 ******************************************************************************* -------------------------- 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. 65 Start vector guessed from diagonal ... selected element no. 96 Start vector guessed from diagonal ... selected element no. 66 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2936999549 7.9919823155 2 0.2961162647 8.0577334503 3 0.3607829412 9.8174032300 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.066649475528507 @@ 4 2 -107.064233165709084 @@ 4 3 -106.999566489215965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3192 % Double Excitation Contribution (+/-): 0.7918 % / 1.8890 % ||T1||/||T2|| : 6.0251 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 | | 0.575775 | | 2 3 | 2 1 | 97 | | -0.342709 | | 3 2 | 1 1 | 65 | | 0.575820 | | 3 2 | 2 1 | 66 | | -0.342736 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | -0.006877 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.007440 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.006782 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (+) 56856 | 0.007418 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.008039 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.013244 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019552 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.026242 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.018446 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024797 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.012537 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013844 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006777 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008391 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.007136 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011710 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.010297 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017336 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.019809 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.023196 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.013726 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.016207 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.020545 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021933 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.010150 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.010857 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.011427 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.012082 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.007519 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.007690 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007499 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007907 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010336 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.013414 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.010813 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.013542 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007861 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.007124 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.007583 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.011345 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.012433 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.008094 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.008628 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.014447 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.015502 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.008222 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.008911 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.006763 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.007041 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011107 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.011809 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.013645 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.014372 | | 4 1 1 1 | 9 50 2 4 | 25 218 | (+) 65783 | -0.007018 | | 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | 0.007444 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011708 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017335 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.023194 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.016205 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021932 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.010856 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.012081 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.007358 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.008014 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006936 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007499 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007906 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007860 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.007124 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.007584 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.011346 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.012434 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.008094 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.008629 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.014448 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.015503 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.008223 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.008912 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.006763 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.007041 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011108 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.011810 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.013646 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.014373 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009426 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.008659 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.011809 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.006843 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009913 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011403 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.012014 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006734 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006912 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.006877 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.007440 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006781 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (+) 65722 | 0.007417 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.008038 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.007690 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.013243 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019550 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.026239 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.018445 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024796 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.012537 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013843 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.010296 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009425 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.011809 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.009913 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.012013 | | 2 1 3 1 | 10 35 1 3 | 105 147 | (+) 56917 | -0.007018 | | 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | 0.007445 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.007359 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.008014 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006937 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006777 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008390 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.007135 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006911 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010335 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.013413 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.010812 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.013541 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.019807 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.008658 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.013726 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.006843 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.020543 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011403 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.007518 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.010150 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.011426 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.197301 Printed all double excitations greater than 0.006549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1863 % Double Excitation Contribution (+/-): 0.8233 % / 1.9904 % ||T1||/||T2|| : 5.8771 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 | | 0.585929 | | 2 3 | 2 1 | 97 | | -0.334505 | | 3 2 | 1 1 | 65 | | -0.585775 | | 3 2 | 2 1 | 66 | | 0.334415 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | 0.007012 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007588 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006915 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (+) 56856 | -0.007560 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | 0.008195 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.015356 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.020934 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.027165 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.019078 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.025369 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.012806 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014136 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.006916 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008559 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.007279 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.012222 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.010864 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017969 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.020671 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.023833 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.014288 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.016602 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.021277 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.022315 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.010385 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.011054 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.011730 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.012278 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | 0.007734 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.007793 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.007345 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.007740 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008508 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.011505 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.013651 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.010984 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013362 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007723 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.007286 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.007750 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.011597 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.012715 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.008271 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.008809 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.014764 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.015835 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.008392 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.009100 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.006898 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.007178 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011332 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012049 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.013924 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.014665 | | 4 1 1 1 | 9 50 2 4 | 25 218 | (+) 65783 | -0.007155 | | 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | 0.007591 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.012224 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017973 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.023839 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.016607 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.022321 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.011057 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.012281 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.007219 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.007849 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006801 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007348 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007742 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007725 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.007284 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.007748 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.011594 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.012712 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.008268 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.008806 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.014760 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.015830 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.008390 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.009098 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.006896 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.007176 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.011329 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012046 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.013921 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.014662 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.009744 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.008817 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.011721 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007054 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.009997 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011553 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011673 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006733 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006723 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.007013 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.007590 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006916 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (+) 65722 | 0.007562 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.008198 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.007795 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.015359 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.020938 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.027172 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.019084 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025377 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.012809 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014139 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.010866 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009747 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.011724 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010000 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.011675 | | 2 1 3 1 | 10 35 1 3 | 105 147 | (+) 56917 | 0.007153 | | 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | -0.007589 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.007218 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.007848 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006799 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006917 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008561 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.007281 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006725 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008510 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011508 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.013655 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.010987 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.013364 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.020677 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.008820 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014292 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.007056 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.021283 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011555 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.007736 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.010388 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.011733 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.197166 Printed all double excitations greater than 0.006710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9754 % Double Excitation Contribution (+/-): 0.9493 % / 2.0753 % ||T1||/||T2|| : 5.6623 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 | | 0.368692 | | 2 3 | 2 1 | 97 | | 0.555749 | | 3 2 | 1 1 | 65 | | 0.368505 | | 3 2 | 2 1 | 66 | | 0.555414 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009635 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.014824 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.019200 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.012405 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.017225 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.009223 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.009329 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008433 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.022228 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.012982 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.015923 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.016992 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.012259 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.010579 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.014065 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.015203 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.007568 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.008160 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007377 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.008130 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.013012 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.013745 | | 4 1 1 1 | 13 38 1 3 | 13 150 | (-) 57203 | 0.007251 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.014343 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017917 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.024875 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.017713 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023588 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.011674 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.013331 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.008109 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.008755 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.009548 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.010507 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.011211 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007331 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.007805 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009409 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009916 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008434 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.012989 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.017003 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.010585 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.015207 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.008163 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.008133 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | 0.007171 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.010563 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.011523 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.007743 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.008429 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.013561 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.014648 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.007762 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.008456 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.007086 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.010826 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.011578 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.013020 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.013754 | | 4 1 1 1 | 11 52 4 4 | 59 220 | (-) 66069 | 0.007257 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.013339 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.008114 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.008749 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.009542 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.010503 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.011207 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.007329 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.007803 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009404 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.009910 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.007079 | | 3 1 2 1 | 14 37 1 3 | 78 149 | (+) 57142 | 0.007111 | | 3 1 2 1 | 14 37 1 3 | 78 149 | (-) 57142 | -0.007703 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.012871 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015889 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.019886 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.021899 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.010327 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.015785 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.019461 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.020843 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.009253 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.010034 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.011001 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.011702 | | 3 1 2 1 | 22 38 1 3 | 86 150 | (+) 57276 | -0.007359 | | 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | 0.007433 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009637 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.014830 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.019213 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.012413 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.017229 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.009226 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.009334 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.022239 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.012877 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015897 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.021912 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.015796 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.020857 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010040 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | 0.007167 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.010557 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.011516 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.007738 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.008423 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.013552 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.014638 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.007757 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.008450 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.007081 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.010820 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.011571 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.007084 | | 2 1 3 1 | 29 51 1 4 | 124 219 | (+) 66008 | 0.007116 | | 2 1 3 1 | 29 51 1 4 | 124 219 | (-) 66008 | -0.007708 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.011710 | | 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | 0.007437 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.014350 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017926 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.024888 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.017724 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023605 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.011682 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.015933 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.019899 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.012266 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.010334 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.014068 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.019474 | | 4 2 1 2 | 10 26 2 1 | 26 250 | (+) 69816 | 0.007364 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.007571 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.009259 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007380 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.011008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.196952 Printed all double excitations greater than 0.006957 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 : -107.3603494304375801 Iter. 1: Coupled cluster CCSD energy : -107.3512638702709694 Iter. 2: Coupled cluster CCSD energy : -107.3550522681639876 Iter. 3: Coupled cluster CCSD energy : -107.3569765632875885 Iter. 4: Coupled cluster CCSD energy : -107.3568224390186714 Iter. 5: Coupled cluster CCSD energy : -107.3567657529061989 Iter. 6: Coupled cluster CCSD energy : -107.3567522714327680 Iter. 7: Coupled cluster CCSD energy : -107.3567448625166207 Iter. 8: Coupled cluster CCSD energy : -107.3567415800716134 Iter. 9: Coupled cluster CCSD energy : -107.3567418894786698 Iter. 10: Coupled cluster CCSD energy : -107.3567418858447695 CCSD energy converged to within 0.10D-07 is -107.356741885845 Final 2-norm of the CC vector function: 8.24931366D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9848941273 Total RSTAR energy: -107.3603494304 Total CCSD energy: -107.3567418858 +--------------------------------------------+ ! 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 0.2743226633 7.4646993890 2 0.3255473667 8.8585944726 3 0.3415849312 9.2949988045 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.082419222528472 @@ 1 2 -107.031194519190691 @@ 1 3 -107.015156954598183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4055 % Double Excitation Contribution : 4.5945 % ||T1||/||T2|| : 4.5569 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 | | 0.798822 | | 1 1 | 2 4 | 170 | | -0.254530 | | 1 1 | 3 4 | 171 | | 0.414448 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.046132 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.046132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.195351 Printed all double excitations greater than 0.042870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3076 % Double Excitation Contribution : 4.6924 % ||T1||/||T2|| : 4.5068 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 | | 0.536564 | | 2 2 | 2 1 | 226 | | -0.370856 | | 3 3 | 1 1 | 256 | | -0.536564 | | 3 3 | 2 1 | 257 | | 0.370856 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.009311 | | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.009134 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.011707 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.010743 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.012725 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.013425 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.010004 | | 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.019601 | | 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | -0.012822 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.011304 | | 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.009243 | | 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | -0.008674 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.016346 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.011720 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.020831 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.014006 | | 2 1 2 1 | 1 29 1 4 | 225 197 | 25397 | -0.011243 | | 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | -0.009311 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.009134 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | 0.011707 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.010743 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.012725 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.013425 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | -0.010004 | | 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | -0.019601 | | 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.012822 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.011304 | | 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | -0.009243 | | 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | 0.008674 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.016346 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.011720 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.020831 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | 0.014006 | | 3 1 3 1 | 1 29 1 4 | 256 197 | 32837 | 0.011243 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.015048 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.033777 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.037871 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.029081 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.040131 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.020246 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.024635 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.012491 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.015875 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.013173 | | 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | 0.009546 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.016709 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.029643 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.025148 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.028587 | | 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.012377 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.017478 | | 2 2 2 2 | 13 2 1 1 | 237 226 | 28192 | -0.008797 | | 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011260 | | 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | -0.010494 | | 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | -0.015171 | | 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.014620 | | 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | -0.011283 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.010285 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.022870 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.016963 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.029475 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.015514 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.018249 | | 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | 0.009247 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.012207 | | 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | -0.009959 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.010285 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.012315 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.009788 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.019420 | | 3 2 3 2 | 9 2 1 1 | 264 226 | 34942 | -0.009143 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.012521 | | 3 2 3 2 | 15 2 1 1 | 270 226 | 36541 | 0.008760 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | -0.022870 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.012315 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.016963 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.009788 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.029475 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.019420 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | -0.015514 | | 3 2 3 2 | 2 9 1 1 | 257 233 | 33129 | 0.009143 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.018249 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.012521 | | 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | -0.009247 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.012207 | | 3 2 3 2 | 2 15 1 1 | 257 239 | 33135 | -0.008760 | | 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | 0.009959 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | 0.015048 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.033777 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.037871 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.029081 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.040131 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | -0.020246 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.024635 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | -0.012491 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.015875 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.013173 | | 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | -0.009546 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | 0.016709 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.029643 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.025148 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.028587 | | 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.012377 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.017478 | | 3 3 3 3 | 13 2 1 1 | 268 257 | 36035 | 0.008797 | | 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011260 | | 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | 0.010494 | | 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | 0.015171 | | 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.014620 | | 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | 0.011283 | | 1 2 2 1 | 28 1 1 3 | 152 63 | 52580 | 0.010358 | | 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.010423 | | 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | -0.010423 | | 1 3 3 1 | 28 1 1 3 | 168 63 | 74438 | 0.010358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.195251 Printed all double excitations greater than 0.008665 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1742 % Double Excitation Contribution : 4.8258 % ||T1||/||T2|| : 4.4410 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 | | 0.596437 | | 2 2 | 2 1 | 226 | | -0.309258 | | 3 3 | 1 1 | 256 | | 0.596437 | | 3 3 | 2 1 | 257 | | -0.309258 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.010129 | | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.010070 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.012825 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.011802 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.014052 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.013584 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.010668 | | 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.021058 | | 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | -0.009448 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.012259 | | 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.009829 | | 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | -0.009741 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.017714 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.009082 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.022874 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.011110 | | 2 1 2 1 | 1 29 1 4 | 225 197 | 25397 | -0.012429 | | 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.010129 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.010070 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.012825 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.011802 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | 0.014052 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.013584 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.010668 | | 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | 0.021058 | | 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | -0.009448 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.012259 | | 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | 0.009829 | | 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | -0.009741 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | -0.017714 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | 0.009082 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.022874 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.011110 | | 3 1 3 1 | 1 29 1 4 | 256 197 | 32837 | -0.012429 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.016608 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.034260 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.039106 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.029675 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.042929 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.022432 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.026809 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.013689 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.017409 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.014769 | | 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | 0.010694 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.013754 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.022059 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.018725 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.021715 | | 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.009950 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.013762 | | 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.009053 | | 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.026904 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.027399 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.030906 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.023123 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.033086 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.017283 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.020127 | | 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | 0.010138 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.013297 | | 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | -0.011124 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.027399 | | 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.021809 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.016796 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.014533 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.016220 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.010104 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.030906 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.016796 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.023123 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.014533 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.033086 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.016220 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.017283 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.020127 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | -0.010104 | | 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.010138 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.013297 | | 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | -0.011124 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.016608 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.034260 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.039106 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.029675 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.042929 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.022432 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.026809 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.013689 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.017409 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.014769 | | 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | 0.010694 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.013754 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.022059 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.018725 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.021715 | | 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | -0.009950 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | -0.013762 | | 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | 0.009053 | | 1 2 2 1 | 28 1 1 3 | 152 63 | 52580 | 0.011473 | | 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.011473 | | 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | 0.011473 | | 1 3 3 1 | 28 1 1 3 | 168 63 | 74438 | -0.011473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.195115 Printed all double excitations greater than 0.008787 -------------------------- 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 0.2723196460 7.4101945139 2 0.3160146141 8.5991950792 3 0.3220788426 8.7642111310 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.084422239893044 @@ 1 2 -107.040727271782615 @@ 1 3 -107.034663043278215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3600 % Double Excitation Contribution (+/-): 0.4897 % / 1.1504 % ||T1||/||T2|| : 7.7443 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 | | 0.799992 | | 1 1 | 2 4 | 170 | | -0.263236 | | 1 1 | 3 4 | 171 | | 0.420058 | | 1 1 | 6 4 | 174 | | 0.201449 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 4 3 | 181 113 | (+) 16403 | 0.005378 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.006333 | | 1 1 1 1 | 24 1 4 3 | 192 113 | (+) 18449 | -0.005989 | | 1 1 1 1 | 30 1 4 3 | 198 113 | (-) 19616 | -0.006419 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.006996 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.006974 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.009561 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.007799 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.010966 | | 1 1 1 1 | 3 24 4 3 | 171 136 | (-) 14671 | -0.005723 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.007103 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.007236 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.012271 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.009228 | | 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | 0.017996 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.011262 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.009614 | | 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | -0.006578 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.016348 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.021226 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.009172 | | 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.011797 | | 1 1 1 1 | 33 1 4 4 | 201 169 | (-) 20269 | -0.006444 | | 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.006044 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.005194 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.006972 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.006284 | | 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.009070 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.005756 | | 1 1 1 1 | 14 3 4 4 | 182 171 | (-) 16642 | 0.005601 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.008825 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.011070 | | 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.005389 | | 1 1 1 1 | 29 3 4 4 | 197 171 | (-) 19477 | -0.006452 | | 1 1 1 1 | 18 6 4 4 | 186 174 | (-) 17379 | 0.005185 | | 2 1 2 1 | 17 1 1 3 | 241 113 | (-) 29033 | -0.005674 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.007507 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.008992 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.011766 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.014155 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.016303 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.019329 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.013032 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.015560 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.018990 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.023156 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.008782 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.010459 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.011730 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.014069 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.005966 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.007012 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.008295 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.010823 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.005750 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.006202 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.005670 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.007603 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.006423 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.006013 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.007694 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.006197 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.007608 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.008203 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.009861 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.007229 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.008714 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.009812 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.012064 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.006251 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.007494 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.005833 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.005690 | | 3 1 3 1 | 17 1 1 3 | 272 113 | (-) 36969 | -0.005674 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.007507 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.008992 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.011766 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.014155 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.016303 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.019329 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.013032 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.015560 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.018990 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.023156 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.008782 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.010459 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.011730 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.014069 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.005966 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.007012 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.008295 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.010823 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.005750 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.006202 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.005670 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.007603 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.006423 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.006013 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.007694 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.006197 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.007608 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.008203 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.009861 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.007229 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.008714 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.009812 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.012064 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.006251 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.007494 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.005833 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.005690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198353 Printed all double excitations greater than 0.005123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6270 % Double Excitation Contribution (+/-): 0.4925 % / 0.8805 % ||T1||/||T2|| : 8.4755 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 | | 0.507710 | | 2 2 | 2 1 | 226 | | -0.388691 | | 2 2 | 3 1 | 227 | | -0.209504 | | 3 3 | 1 1 | 256 | | 0.507710 | | 3 3 | 2 1 | 257 | | -0.388691 | | 3 3 | 3 1 | 258 | | -0.209504 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.005442 | | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.004986 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | -0.005971 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.005605 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.006100 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.004702 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.008062 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.009181 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.005833 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.006626 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.005273 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.006679 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.007697 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.005412 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.006082 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.008458 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.009820 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.006362 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.007313 | | 2 1 2 1 | 1 29 1 4 | 225 197 | (-) 25397 | 0.005331 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.005442 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | -0.004986 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | -0.005971 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.005605 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.006100 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.004702 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.008062 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.009181 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.005833 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.006626 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.005273 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.006679 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.007697 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.005412 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.006082 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.008458 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.009820 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.006362 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.007313 | | 3 1 3 1 | 1 29 1 4 | 256 197 | (-) 32837 | 0.005331 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.005544 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.012829 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.009758 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.017521 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.009424 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.011263 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.005811 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007462 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.006207 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.007423 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.006006 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.012620 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.006363 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.008466 | | 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | 0.005874 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.005524 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.010094 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.011519 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.012679 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.010259 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.009546 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.007672 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.012578 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.013616 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.006199 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.007241 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.007286 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.008520 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | -0.004796 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.005733 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.011519 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.012149 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.010779 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.005896 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.009249 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.004758 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.009897 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.009742 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.004715 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | -0.005748 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.006394 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.012679 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.010259 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.010779 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.005896 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.008411 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.005823 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.005831 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.009546 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.007672 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.009249 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.004758 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.005823 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.006265 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.012578 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.013616 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.009897 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.009742 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.005831 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.006199 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.007241 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.004715 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.007286 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.008520 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.005748 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.006394 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | -0.004796 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.005733 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.005544 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.012829 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.009758 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.017521 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.009424 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.011263 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.005811 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007462 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006207 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.007423 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.006006 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.012620 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.006363 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008466 | | 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | 0.005874 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.005524 | | 1 2 2 1 | 28 1 1 3 | 152 63 | (-) 52580 | 0.004925 | | 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | 0.004925 | | 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.004925 | | 1 3 3 1 | 28 1 1 3 | 168 63 | (-) 74438 | -0.004925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.198622 Printed all double excitations greater than 0.004687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5340 % Double Excitation Contribution (+/-): 0.3373 % / 1.1287 % ||T1||/||T2|| : 8.1982 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 | | -0.530570 | | 2 2 | 2 1 | 226 | | 0.383182 | | 3 3 | 1 1 | 256 | | 0.530570 | | 3 3 | 2 1 | 257 | | -0.383182 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.005789 | | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.005312 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | 0.006296 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.005666 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.006654 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.004978 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.008216 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.009725 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.005466 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.006696 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.005602 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.006848 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.008114 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.005146 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006108 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.008707 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.010328 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.006080 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.007295 | | 2 1 2 1 | 1 29 1 4 | 225 197 | (-) 25397 | -0.005577 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.005789 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | -0.005312 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | -0.006296 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.005666 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.006654 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.004978 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.008216 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.009725 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.005466 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.006696 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.005602 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.006848 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.008114 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.005146 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.006108 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.008707 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.010328 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.006080 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.007295 | | 3 1 3 1 | 1 29 1 4 | 256 197 | (-) 32837 | 0.005577 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.006107 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.013834 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.010459 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.018553 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.009918 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.011851 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | -0.006103 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007827 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.006512 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.007722 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.006164 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.012739 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.006328 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008457 | | 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.005839 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | 0.005194 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.012099 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.013640 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.009617 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.015120 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.007069 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.011494 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.012269 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.015519 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.006349 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.007748 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.007417 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.009250 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | 0.005053 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.006049 | | 3 2 3 2 | 17 1 1 1 | 272 225 | (-) 37081 | 0.004914 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.013640 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.013874 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.005306 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.012205 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.010473 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.008421 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011500 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.005354 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006855 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.009617 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.015120 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.005306 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.012205 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.008970 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | 0.006342 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | 0.006199 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.007069 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.011494 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.010473 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | 0.006342 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | 0.006794 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.012269 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.015519 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.008421 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.011500 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | 0.006199 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.006349 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.007748 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.007417 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.009250 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.005354 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.006855 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | -0.005053 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.006049 | | 3 2 3 2 | 1 17 1 1 | 256 241 | (-) 32881 | 0.004914 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.006107 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.013834 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.010459 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.018553 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.009918 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.011851 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006103 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007827 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006512 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.007722 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.006164 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.012739 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.006328 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008457 | | 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | 0.005839 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.005194 | | 1 2 2 1 | 28 1 1 3 | 152 63 | (-) 52580 | -0.005153 | | 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | -0.005091 | | 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.005091 | | 1 3 3 1 | 28 1 1 3 | 168 63 | (-) 74438 | -0.005153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9307 Printed all single excitations greater than 0.198529 Printed all double excitations greater than 0.004843 ******************************************************************************* -------------------------- 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 0.2632147859 7.1624386700 2 0.3383838720 9.2078935516 3 0.3436781611 9.3519584871 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.093527099904861 @@ 2 2 -107.018358013838167 @@ 2 3 -107.013063724713518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2002 % Double Excitation Contribution : 4.7998 % ||T1||/||T2|| : 4.4535 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 | | 0.802066 | | 1 2 | 2 1 | 126 | | -0.255097 | | 1 2 | 3 1 | 127 | | 0.407268 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.049237 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.058228 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.045240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.195141 Printed all double excitations greater than 0.043817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4517 % Double Excitation Contribution : 4.5483 % ||T1||/||T2|| : 4.5811 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 | | -0.751501 | | 2 1 | 2 4 | 95 | | 0.529043 | | 2 1 | 3 4 | 96 | | 0.235201 | | 2 1 | 4 4 | 97 | | 0.202186 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.043230 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.044139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.195399 Printed all double excitations greater than 0.042653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3536 % Double Excitation Contribution : 4.6464 % ||T1||/||T2|| : 4.5301 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 | | 0.202099 | | 1 2 | 2 1 | 126 | | 0.787296 | | 1 2 | 3 1 | 127 | | 0.258459 | | 1 2 | 4 1 | 128 | | -0.339674 | | 1 2 | 7 1 | 131 | | 0.281729 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.049950 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | 0.057339 | | 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | 0.044245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.195298 Printed all double excitations greater than 0.043111 ******************************************************************************* -------------------------- 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 0.2605707770 7.0904915269 2 0.3360218687 9.1436201712 3 0.3402654024 9.2590925974 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.096171108841915 @@ 2 2 -107.020720017178235 @@ 2 3 -107.016476483470598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4199 % Double Excitation Contribution (+/-): 0.3995 % / 1.1806 % ||T1||/||T2|| : 7.8922 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 | | 0.801254 | | 1 2 | 2 1 | 126 | | -0.275401 | | 1 2 | 3 1 | 127 | | 0.410190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.028655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4450 % Double Excitation Contribution (+/-): 0.4382 % / 1.1167 % ||T1||/||T2|| : 7.9567 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 | | -0.748645 | | 2 1 | 2 4 | 95 | | 0.545516 | | 2 1 | 3 4 | 96 | | 0.250638 | | 2 1 | 4 4 | 97 | | 0.219021 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | -0.005889 | | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.006713 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.006429 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | 0.005150 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.009112 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.005827 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.007030 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | -0.005594 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010208 | | 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006608 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.007411 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.011755 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.008279 | | 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.017298 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.010722 | | 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.008182 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | 0.007303 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.008395 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.011144 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.012858 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.015763 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.018321 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.011730 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.013686 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.017909 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.021581 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.008956 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.010410 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.010759 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.012856 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.005407 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.006344 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007495 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.009782 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.005588 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.005930 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.005088 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.006875 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.005183 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.007882 | | 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.006318 | | 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.012072 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.007391 | | 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.006690 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011095 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.014207 | | 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.006337 | | 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007927 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.008944 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.007817 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.012685 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.006086 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.010728 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.012396 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.015688 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | 0.005310 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.006409 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.007909 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009523 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | -0.005938 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007392 | | 2 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | -0.005020 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.005224 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.006108 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.008322 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.009689 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.010951 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.012928 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.009244 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.010733 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.012782 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.015502 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.005412 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.006513 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.007880 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009404 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.005656 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007272 | | 2 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | -0.005013 | | 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.005651 | | 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | -0.006330 | | 2 1 1 1 | 6 30 1 3 | 6 142 | (-) 27642 | -0.005346 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.005880 | | 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.005805 | | 1 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005202 | | 1 1 2 1 | 44 36 1 2 | 168 92 | (-) 18004 | -0.005203 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.006850 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.014904 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.019856 | | 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.007792 | | 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010607 | | 1 1 2 1 | 19 25 1 3 | 143 137 | (-) 26799 | -0.005981 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | -0.007563 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.005962 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.012383 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.013731 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.018249 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.009947 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.013622 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.017720 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.021749 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.008900 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.010403 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.010799 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.012921 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.005467 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.006369 | | 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | 0.006386 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.005246 | | 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007302 | | 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | -0.005425 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.007045 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.007677 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.009864 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | 0.005626 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | -0.005926 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | -0.005193 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | 0.006884 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | -0.005919 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.005561 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.006910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.004988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4648 % Double Excitation Contribution (+/-): 0.3859 % / 1.1492 % ||T1||/||T2|| : 8.0087 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 | | 0.250588 | | 1 2 | 2 1 | 126 | | 0.768869 | | 1 2 | 3 1 | 127 | | 0.255713 | | 1 2 | 4 1 | 128 | | -0.362271 | | 1 2 | 7 1 | 131 | | 0.310540 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.027256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024780 ******************************************************************************* -------------------------- 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 0.2632147859 7.1624386700 2 0.3383838720 9.2078935516 3 0.3436781611 9.3519584871 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.093527099904890 @@ 3 2 -107.018358013838167 @@ 3 3 -107.013063724713533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2002 % Double Excitation Contribution : 4.7998 % ||T1||/||T2|| : 4.4535 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 | | 0.802066 | | 1 3 | 2 1 | 142 | | -0.255097 | | 1 3 | 3 1 | 143 | | 0.407268 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.045240 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.049237 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.058228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.195141 Printed all double excitations greater than 0.043817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4517 % Double Excitation Contribution : 4.5483 % ||T1||/||T2|| : 4.5811 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 | | -0.751501 | | 3 1 | 2 4 | 95 | | 0.529043 | | 3 1 | 3 4 | 96 | | 0.235201 | | 3 1 | 4 4 | 97 | | 0.202186 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.044139 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.043230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.195399 Printed all double excitations greater than 0.042653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3536 % Double Excitation Contribution : 4.6464 % ||T1||/||T2|| : 4.5301 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 | | 0.202099 | | 1 3 | 2 1 | 142 | | 0.787296 | | 1 3 | 3 1 | 143 | | 0.258459 | | 1 3 | 4 1 | 144 | | -0.339674 | | 1 3 | 7 1 | 147 | | 0.281729 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.049950 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | 0.057339 | | 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | 0.044245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.195298 Printed all double excitations greater than 0.043111 ******************************************************************************* -------------------------- 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 0.2605707770 7.0904915269 2 0.3360218687 9.1436201712 3 0.3402654024 9.2590925974 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.096171108841929 @@ 3 2 -107.020720017178235 @@ 3 3 -107.016476483470612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4199 % Double Excitation Contribution (+/-): 0.3995 % / 1.1806 % ||T1||/||T2|| : 7.8922 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 | | 0.801254 | | 1 3 | 2 1 | 142 | | -0.275401 | | 1 3 | 3 1 | 143 | | 0.410190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.028655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4450 % Double Excitation Contribution (+/-): 0.4382 % / 1.1167 % ||T1||/||T2|| : 7.9567 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 | | -0.748645 | | 3 1 | 2 4 | 95 | | 0.545516 | | 3 1 | 3 4 | 96 | | 0.250638 | | 3 1 | 4 4 | 97 | | 0.219021 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | -0.005889 | | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.006713 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.006429 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | 0.005150 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.009112 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.005827 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.007030 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | -0.005594 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010208 | | 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006608 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.007411 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.011755 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.008279 | | 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.017298 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.010722 | | 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.008182 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.007563 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.005962 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.012383 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.013731 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.018249 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.009947 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.013622 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.017720 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.021749 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.008900 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.010403 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.010799 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.012921 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.005467 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.006369 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007677 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.009864 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.005626 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.005926 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.005193 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.006884 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.005183 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.007882 | | 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.006318 | | 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.012072 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.007391 | | 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.006690 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011095 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.014207 | | 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.006337 | | 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007927 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.006108 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.009689 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.012928 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.010733 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.015502 | | 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.006513 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009404 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007272 | | 3 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | -0.005013 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.008944 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.007817 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.012685 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.006086 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.010728 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.012396 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.015688 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.005310 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.006409 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.007909 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009523 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.005938 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007392 | | 3 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | -0.005020 | | 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.005651 | | 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | -0.006330 | | 3 1 1 1 | 6 30 1 3 | 6 142 | (-) 27642 | -0.005346 | | 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.005805 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.005880 | | 4 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005203 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.006850 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.014904 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.019856 | | 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.007792 | | 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010607 | | 1 1 3 1 | 28 36 1 2 | 168 92 | (-) 18004 | -0.005202 | | 1 1 3 1 | 3 25 1 3 | 143 137 | (-) 26799 | -0.005981 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | -0.008395 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.012858 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.018321 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.013686 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.021581 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.010410 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.012856 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.006344 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.009782 | | 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | -0.005930 | | 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | 0.006875 | | 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | 0.006386 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.005246 | | 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007302 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | -0.005919 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.006910 | | 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | -0.005425 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.007045 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | -0.007303 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.011144 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.015763 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.011730 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.017909 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.008956 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.010759 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.005407 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.007495 | | 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | -0.005588 | | 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | 0.005088 | | 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.005561 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.005224 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.008322 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.010951 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.009244 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.012782 | | 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | -0.005412 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.007880 | | 2 2 3 1 | 27 9 1 4 | 122 102 | (+) 68904 | 0.005656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.004988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4648 % Double Excitation Contribution (+/-): 0.3859 % / 1.1492 % ||T1||/||T2|| : 8.0087 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 | | 0.250588 | | 1 3 | 2 1 | 142 | | 0.768869 | | 1 3 | 3 1 | 143 | | 0.255713 | | 1 3 | 4 1 | 144 | | -0.362271 | | 1 3 | 7 1 | 147 | | 0.310540 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.027256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024780 ******************************************************************************* -------------------------- 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 0.3255484411 8.8586237104 2 0.3268343147 8.8936141095 3 0.3988050532 10.8520375277 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.031193444720685 @@ 4 2 -107.029907571173851 @@ 4 3 -106.957936832637330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1701 % Double Excitation Contribution : 4.8299 % ||T1||/||T2|| : 4.4389 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 | | 0.536181 | | 2 3 | 2 1 | 97 | | -0.370582 | | 3 2 | 1 1 | 65 | | 0.536182 | | 3 2 | 2 1 | 66 | | -0.370582 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 3 | 152 63 | 12304 | 0.010416 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010351 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010351 | | 3 1 1 2 | 1 44 3 1 | 63 168 | 32795 | -0.010416 | | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.009305 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.009128 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.011698 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.010736 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.012716 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.016122 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.023901 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.033314 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.025373 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.038726 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.020157 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.024222 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012370 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015708 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013152 | | 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | 0.009562 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.013954 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020127 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.027384 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.020639 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.030831 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.015578 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.018631 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.009352 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012352 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.009961 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.013996 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.012298 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.017758 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.022938 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.018818 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.026588 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.012430 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.016819 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.011091 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.013416 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.009997 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.019587 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.011296 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.009236 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.016335 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.020816 | | 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | -0.011235 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.013954 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020127 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.027384 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.020639 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.030831 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.015578 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.018631 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.012812 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.011712 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.013996 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016819 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011091 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.010059 | | 4 1 1 1 | 11 55 2 4 | 27 223 | 66415 | -0.008972 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.011171 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.011985 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.013416 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.009997 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.019587 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.011296 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.009236 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.016335 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.020816 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011175 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.015636 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.018991 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.016096 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.021386 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.009075 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.013159 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.008916 | | 3 1 2 1 | 12 40 1 3 | 76 152 | 57518 | -0.008972 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.011171 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.011985 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.009305 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.009128 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.011698 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.010736 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012716 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.009352 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012352 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.009961 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.016122 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.023901 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.033314 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.025373 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.038726 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.020157 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.024222 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.011175 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.015636 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.018991 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.016096 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.021386 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.009075 | | 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | -0.011235 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.012812 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.011712 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.009804 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.010059 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.009381 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012370 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015708 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013152 | | 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | 0.009562 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013159 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.008916 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012298 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.017758 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.022938 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.018818 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.026588 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.012430 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.009804 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.009381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.195110 Printed all double excitations greater than 0.008791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4031 % Double Excitation Contribution : 4.5969 % ||T1||/||T2|| : 4.5557 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 | | 0.538561 | | 2 3 | 2 1 | 97 | | -0.369347 | | 3 2 | 1 1 | 65 | | -0.538561 | | 3 2 | 2 1 | 66 | | 0.369347 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 3 | 152 63 | 12304 | -0.010480 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.010480 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010480 | | 3 1 1 2 | 1 44 3 1 | 63 168 | 32795 | -0.010480 | | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.009323 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.009135 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.011739 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.010768 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.012764 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.013808 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.022352 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.032642 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.024831 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.038571 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.020200 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.024180 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.012357 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015688 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.013166 | | 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | -0.009553 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.013808 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.019961 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.027301 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.020577 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.030909 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.015689 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.018714 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.009406 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012436 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.010029 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.013960 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.015117 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.021550 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.017802 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.026003 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.012309 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016549 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.010922 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.013494 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.010042 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.019683 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.011357 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.009276 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | -0.008719 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.016410 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.020912 | | 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | -0.011290 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.013808 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.019961 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.027301 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.020577 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.030909 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.015689 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.018714 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.012783 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.011688 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.013960 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016549 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.010922 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.009810 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.009210 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.011184 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.013494 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.010042 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.019683 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.011357 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.009276 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | 0.008719 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.016410 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.020912 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.010831 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.015117 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.018628 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.015711 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.021225 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.009122 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013096 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.008947 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | 0.009210 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.011184 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.009323 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.009135 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.011739 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.010768 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012764 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.009406 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012436 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.010029 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.013808 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.022352 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.032642 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.024831 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.038571 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.020200 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.024180 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.010831 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.015117 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.018628 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.015711 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.021225 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.009122 | | 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | 0.011290 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.012783 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.011688 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | 0.009210 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.009810 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.008853 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012357 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015688 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013166 | | 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | 0.009553 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013096 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.008947 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.015117 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.021550 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.017802 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.026003 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.012309 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.009210 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.008853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.195349 Printed all double excitations greater than 0.008576 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3167 % Double Excitation Contribution : 4.6833 % ||T1||/||T2|| : 4.5114 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 | | 0.412499 | | 2 3 | 2 1 | 97 | | 0.512040 | | 2 3 | 4 1 | 99 | | 0.200153 | | 3 2 | 1 1 | 65 | | 0.412457 | | 3 2 | 2 1 | 66 | | 0.511987 | | 3 2 | 4 1 | 68 | | 0.200132 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 2 1 3 | 152 64 | 12500 | 0.009949 | | 1 2 3 1 | 49 2 1 3 | 189 64 | 12537 | 0.009896 | | 3 1 1 2 | 2 9 3 1 | 64 133 | 25936 | 0.009897 | | 3 1 1 2 | 2 44 3 1 | 64 168 | 32796 | -0.009950 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.009307 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.010025 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.012322 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.016057 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.025709 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.017806 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.029891 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.016966 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.018603 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.009486 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.011924 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.010844 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.010541 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.012375 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.020955 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.013478 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.023473 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.013617 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.014086 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.009177 | | 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | 0.008821 | | 4 1 1 1 | 14 37 4 3 | 62 149 | 57126 | 0.008721 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.019884 | | 4 1 1 1 | 13 38 1 3 | 13 150 | 57203 | -0.011005 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.012648 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.023972 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.031096 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.025091 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.036819 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.018677 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.023263 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011901 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.015108 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012379 | | 4 1 1 1 | 10 38 4 3 | 58 150 | 57248 | 0.009216 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.010484 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.009196 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.010261 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.011384 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.011562 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.015799 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.009346 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.012275 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.016485 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.010542 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.012376 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.020958 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.013480 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.023476 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.013618 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.014087 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.012351 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.009821 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.018499 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.010556 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.009355 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.015941 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.019886 | | 4 1 1 1 | 11 52 4 4 | 59 220 | 66069 | -0.011006 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.023265 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.011902 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.015109 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012381 | | 4 1 1 1 | 9 53 1 4 | 9 221 | 66145 | 0.009217 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.011561 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.015797 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.009345 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.012274 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.016483 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.011046 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.010359 | | 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | 0.012126 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.009887 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.020696 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.025226 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.020867 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.029252 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.014162 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.018011 | | 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | 0.009057 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.011933 | | 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.009338 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.009308 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.010026 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.009178 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.012323 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.016059 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.025711 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.017808 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.029894 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.016967 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.018605 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.009888 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.020699 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.025228 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.020869 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.029255 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.014163 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.012350 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.009820 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.018497 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.010555 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.009354 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015939 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.011083 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.011447 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.011266 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.014024 | | 2 1 3 1 | 23 42 1 3 | 118 154 | 57812 | 0.009196 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.009487 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.011926 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.010845 | | 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | 0.008822 | | 2 1 3 1 | 13 51 1 4 | 108 219 | 65992 | 0.008722 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.011047 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.010360 | | 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | 0.012127 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.018013 | | 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | 0.009058 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.011934 | | 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.009339 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.012649 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.023974 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.031100 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.025093 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.036823 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.018679 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.010485 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.009197 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.010262 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.011385 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.011084 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.011448 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.011267 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.014025 | | 3 2 2 2 | 5 1 1 1 | 69 225 | 66709 | 0.009197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.195261 Printed all double excitations greater than 0.008656 ******************************************************************************* -------------------------- 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 0.3220781057 8.7641910788 2 0.3263798384 8.8812471824 3 0.3977382301 10.8230077956 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.034663780182612 @@ 4 2 -107.030362047395073 @@ 4 3 -106.959003655694900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5339 % Double Excitation Contribution (+/-): 0.3373 % / 1.1288 % ||T1||/||T2|| : 8.1981 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 | | 0.530560 | | 2 3 | 2 1 | 97 | | -0.383194 | | 3 2 | 1 1 | 65 | | 0.530558 | | 3 2 | 2 1 | 66 | | -0.383193 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 3 | 152 63 | (-) 12304 | -0.005090 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.005152 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005152 | | 3 1 1 2 | 1 44 3 1 | 63 168 | (-) 32795 | -0.005090 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.005789 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.005312 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.006296 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.006725 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.010902 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.015993 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.012183 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.019006 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.009970 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.011943 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006113 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007775 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006505 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.005373 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008844 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.009617 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.012963 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.007069 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.009769 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.012270 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.015064 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.006349 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.007695 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007417 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.009157 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.005052 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006099 | | 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.004919 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.006079 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007296 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.007642 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.011071 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.009074 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.013498 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.006456 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008619 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.005742 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.005666 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.006654 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.004977 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.008215 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.009724 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.005602 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.006848 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008114 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.008707 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010328 | | 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | 0.005577 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.005373 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.008844 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.012964 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.009769 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.015064 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.007695 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009157 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.005466 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.006697 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.005145 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006109 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.006079 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007296 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008619 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.005742 | | 4 1 1 1 | 1 55 1 4 | 1 223 | (-) 66389 | 0.005094 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.005006 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006299 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.005666 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.006654 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.004977 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.008215 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.009724 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.005602 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.006848 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.008114 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008707 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010328 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006231 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.005307 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.008858 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.007565 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.008421 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.010745 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.005353 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006695 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.005006 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006299 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.005789 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.005312 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.006296 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006099 | | 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | 0.004919 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.006725 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.010902 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.015993 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.012183 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.019006 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.009970 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.011943 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.006231 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.008858 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.007565 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.010745 | | 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | 0.005577 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.005466 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.006697 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.005145 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006109 | | 2 1 3 1 | 17 40 1 3 | 112 152 | (-) 57554 | 0.005094 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.004870 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006113 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007775 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006505 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006695 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.007642 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.011071 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.009074 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.013498 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.006457 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.009617 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.005307 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.007069 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.012270 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008421 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.005052 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.004870 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.006349 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007417 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.005353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9306 Printed all single excitations greater than 0.198529 Printed all double excitations greater than 0.004843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4570 % Double Excitation Contribution (+/-): 0.3505 % / 1.1925 % ||T1||/||T2|| : 7.9880 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 | | 0.545712 | | 2 3 | 2 1 | 97 | | -0.375770 | | 3 2 | 1 1 | 65 | | -0.545715 | | 3 2 | 2 1 | 66 | | 0.375771 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 3 | 152 63 | (-) 12304 | 0.005262 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.005262 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005262 | | 3 1 1 2 | 1 44 3 1 | 63 168 | (-) 32795 | -0.005262 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.005951 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.005463 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | 0.006467 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.008120 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.012057 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.016876 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.012854 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.019695 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.010281 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012339 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.006309 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008020 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006709 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.005620 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.009224 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.010208 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.013435 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.007500 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.010105 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.012936 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.015491 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.006599 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.007890 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007765 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009387 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | 0.005316 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006230 | | 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | -0.005040 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.005926 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.007111 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.006099 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.008802 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.011513 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.009392 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013457 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.006346 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008534 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.005668 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.005808 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.006836 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.005100 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.008434 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.009981 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.005755 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007017 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008320 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.008934 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010598 | | 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | 0.005720 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.005620 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.009224 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.013435 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.010105 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.015491 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.007890 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009387 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.005326 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.006526 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.005013 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.005961 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.005926 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007111 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008533 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.005668 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.005489 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006076 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.005808 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.006836 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.005100 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.008434 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.009981 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.005755 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007017 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008320 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.008935 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.010598 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.006341 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.005456 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.008813 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.007599 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.008635 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.010543 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.005444 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006543 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | -0.005489 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.006076 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.005951 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.005463 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.006467 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006230 | | 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | 0.005040 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008120 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.012057 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.016876 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.012854 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.019694 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.010281 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012339 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.006341 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.008813 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.007599 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.010543 | | 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | -0.005720 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.005326 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.006526 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.005013 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.005961 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006309 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008020 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006709 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006543 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.006099 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.008802 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.011512 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.009392 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.013457 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.006346 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.010208 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.005456 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.007500 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.012936 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008635 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.005316 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.006599 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007765 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.005444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.004969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4317 % Double Excitation Contribution (+/-): 0.3927 % / 1.1756 % ||T1||/||T2|| : 7.9223 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 | | 0.437256 | | 2 3 | 2 1 | 97 | | 0.502893 | | 2 3 | 4 1 | 99 | | 0.205262 | | 3 2 | 1 1 | 65 | | 0.437317 | | 3 2 | 2 1 | 66 | | 0.502977 | | 3 2 | 4 1 | 68 | | 0.205291 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.005309 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.005561 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.009759 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.013652 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.010019 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.015943 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.008931 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.009907 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.005043 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.006330 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.005735 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011421 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008094 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.009887 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.011137 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.008310 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.007847 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.010824 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.012569 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.006090 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.007146 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.006198 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.007531 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008190 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009796 | | 4 1 1 1 | 13 38 1 3 | 13 150 | (-) 57203 | 0.005420 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007715 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.009846 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.015208 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.011443 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.017912 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.009221 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.011337 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.005822 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007411 | | 4 1 1 1 | 9 38 4 3 | 57 150 | (-) 57247 | 0.006071 | | 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.005593 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.005248 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.006084 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.007203 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.008339 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.005486 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.006503 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.007399 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.008713 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.008093 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.011135 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.007846 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.012567 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.007145 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.007530 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.005203 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.006091 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.007600 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.009121 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.005200 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006581 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007853 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008189 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009794 | | 4 1 1 1 | 11 52 4 4 | 59 220 | (-) 66069 | 0.005420 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.011335 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.005821 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007410 | | 4 1 1 1 | 8 53 1 4 | 8 221 | (-) 66144 | 0.006070 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.005249 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.006084 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.007204 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.008341 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.005487 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.006504 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.007400 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.008714 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.005435 | | 3 1 2 1 | 4 37 1 3 | 68 149 | (-) 57132 | -0.005083 | | 3 1 2 1 | 14 37 1 3 | 78 149 | (-) 57142 | -0.005961 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.006770 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.007799 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.010145 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.012329 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.009216 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011475 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014169 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.005735 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.007016 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.007010 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.008747 | | 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | 0.005838 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.005308 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.005560 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.009757 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.013650 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.010017 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.015941 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.008930 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.009906 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011420 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.006769 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.007798 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.012327 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.009214 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014166 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.007015 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.005203 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.006092 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.007601 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.009123 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.005201 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006582 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007855 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.005779 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.006977 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.005042 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.006329 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.005734 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.005434 | | 2 1 3 1 | 19 51 1 4 | 114 219 | (-) 65998 | -0.005082 | | 2 1 3 1 | 29 51 1 4 | 124 219 | (-) 66008 | -0.005960 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.008746 | | 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | 0.005837 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007715 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.009844 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.015206 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.011442 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017909 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.009220 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.009886 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.010143 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.008309 | | 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.005593 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.005778 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.010822 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011473 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.006976 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.006089 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.005734 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.006197 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.007008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198425 Printed all double excitations greater than 0.005009 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 : -107.3567418858447695 Iter. 1: Coupled cluster CC3 energy : -107.3678159856508785 Iter. 2: Coupled cluster CC3 energy : -107.3672165635219642 Iter. 3: Coupled cluster CC3 energy : -107.3673247940735109 Iter. 4: Coupled cluster CC3 energy : -107.3674028076612785 Iter. 5: Coupled cluster CC3 energy : -107.3674090185002257 Iter. 6: Coupled cluster CC3 energy : -107.3674015779107407 Iter. 7: Coupled cluster CC3 energy : -107.3674021706908661 Iter. 8: Coupled cluster CC3 energy : -107.3674028192049263 Iter. 9: Coupled cluster CC3 energy : -107.3674025995453718 Iter. 10: Coupled cluster CC3 energy : -107.3674026643288499 Iter. 11: Coupled cluster CC3 energy : -107.3674026763298031 Iter. 12: Coupled cluster CC3 energy : -107.3674026530825785 Iter. 13: Coupled cluster CC3 energy : -107.3674026540623885 CC3 energy converged to within 0.10D-07 is -107.367402654062 Final 2-norm of the CC vector function: 1.16175239D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9848941273 Total RSTAR energy: -107.3567418858 Total CC3 energy: -107.3674026541 +--------------------------------------------+ ! 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= 0.341585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2692911718 7.3277855407 2 0.3243161820 8.8250922346 3 0.3375164988 9.1842911272 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.098111482244406 @@ 1 2 -107.043086472037388 @@ 1 3 -107.029886155221050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0092 % Double Excitation Contribution : 8.9908 % ||T1||/||T2|| : 3.1816 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 | | 0.780448 | | 1 1 | 2 4 | 170 | | -0.242223 | | 1 1 | 3 4 | 171 | | 0.409374 | | 1 1 | 6 4 | 174 | | 0.192132 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.069159 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.066572 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.069159 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.066572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.190797 Printed all double excitations greater than 0.059969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0457 % Double Excitation Contribution : 7.9543 % ||T1||/||T2|| : 3.4017 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 | | 0.526482 | | 2 2 | 2 1 | 226 | | -0.365770 | | 3 3 | 1 1 | 256 | | -0.526482 | | 3 3 | 2 1 | 257 | | 0.365770 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.011593 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.013355 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.012052 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.012949 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.014858 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.022536 | | 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | 0.013328 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.015595 | | 2 1 2 1 | 2 8 1 4 | 226 176 | 25601 | -0.011397 | | 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.028975 | | 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | -0.018532 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.015591 | | 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.012303 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.020763 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.014752 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.024479 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.016404 | | 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | -0.011593 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | 0.013355 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.012052 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.012949 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.014858 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.022536 | | 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | -0.013328 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | -0.015595 | | 3 1 3 1 | 2 8 1 4 | 257 176 | 33072 | 0.011397 | | 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | -0.028975 | | 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.018532 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.015591 | | 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | -0.012303 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020763 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.014752 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.024479 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | 0.016404 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.024937 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.053754 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.055913 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.042578 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.050990 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.023218 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.028107 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.013515 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.016456 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.012729 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.025412 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.042229 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.035251 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.035469 | | 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.013785 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.019764 | | 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011716 | | 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | -0.013390 | | 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | -0.019874 | | 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.016276 | | 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | -0.012922 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.018491 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.038225 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.027547 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.040926 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.018799 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.021921 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.013098 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.018491 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.020301 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.015282 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.026799 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.015122 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | -0.038225 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.020301 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.027547 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.015282 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.040926 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.026799 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | -0.018799 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.021921 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.015122 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.013098 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | 0.024937 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.053754 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.055913 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.042578 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.050990 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | -0.023218 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.028107 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | -0.013515 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.016456 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.012729 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | 0.025412 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.042229 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.035251 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.035469 | | 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.013785 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.019764 | | 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011716 | | 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | 0.013390 | | 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | 0.019874 | | 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.016276 | | 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | 0.012922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.191881 Printed all double excitations greater than 0.011281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7731 % Double Excitation Contribution : 9.2269 % ||T1||/||T2|| : 3.1365 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 | | 0.576377 | | 2 2 | 2 1 | 226 | | -0.315325 | | 3 3 | 1 1 | 256 | | 0.576377 | | 3 3 | 2 1 | 257 | | -0.315325 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.012560 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.014426 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.013061 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.013952 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.015461 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.023358 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.016932 | | 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.031307 | | 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | -0.015055 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.016893 | | 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.013137 | | 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | -0.012384 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.022363 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.012159 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.026501 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.013568 | | 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.012560 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.014426 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.013061 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | 0.013952 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.015461 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.023358 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.016932 | | 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | 0.031307 | | 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | -0.015055 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.016893 | | 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | 0.013137 | | 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | -0.012384 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | -0.022363 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | 0.012159 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.026501 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.013568 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.027865 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.056311 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.058956 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.044517 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.054618 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.025456 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.030256 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.014570 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.017674 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.013931 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.022787 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.034779 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.029078 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.028926 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.016279 | | 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.051862 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.051537 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.052472 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.039010 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.045579 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.020360 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.023730 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.013748 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.051537 | | 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.041416 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.030294 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.025564 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.023578 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.012539 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.052472 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.030294 | | 3 2 3 2 | 3 3 1 1 | 258 227 | 33380 | -0.013199 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.039010 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.025564 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.045579 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.023578 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.020360 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.023730 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | -0.012539 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.013748 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.027865 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.056311 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.058956 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.044517 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.054618 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.025456 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.030256 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.014570 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.017674 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.013931 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.022787 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.034779 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.029078 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.028926 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | -0.016279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.190550 Printed all double excitations greater than 0.012150 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= 0.337516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269301 7.328053 2 0.324321 8.825211 3 0.337525 9.184512 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.029878056652279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0249 % Double Excitation Contribution : 8.9751 % ||T1||/||T2|| : 3.1847 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 | | 0.780523 | | 1 1 | 2 4 | 170 | | -0.242242 | | 1 1 | 3 4 | 171 | | 0.409401 | | 1 1 | 6 4 | 174 | | 0.192145 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.069057 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.066523 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.069057 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.066523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.190814 Printed all double excitations greater than 0.059917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0552 % Double Excitation Contribution : 7.9448 % ||T1||/||T2|| : 3.4039 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 | | 0.526533 | | 2 2 | 2 1 | 226 | | -0.365767 | | 3 3 | 1 1 | 256 | | -0.526533 | | 3 3 | 2 1 | 257 | | 0.365767 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.011588 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.013351 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.012048 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.012946 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.014842 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.022511 | | 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | 0.013314 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.015580 | | 2 1 2 1 | 2 8 1 4 | 226 176 | 25601 | -0.011388 | | 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.028954 | | 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | -0.018519 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.015581 | | 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.012296 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.020753 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.014745 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.024472 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.016399 | | 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | -0.011588 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | 0.013351 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.012048 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.012946 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.014842 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.022511 | | 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | -0.013314 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | -0.015580 | | 3 1 3 1 | 2 8 1 4 | 257 176 | 33072 | 0.011388 | | 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | -0.028954 | | 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.018519 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.015581 | | 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | -0.012296 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020753 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.014745 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.024472 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | 0.016399 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.024906 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.053696 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.055866 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.042546 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.050968 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.023212 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.028101 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.013513 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.016455 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.012730 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.025387 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.042201 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.035227 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.035455 | | 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.013781 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.019759 | | 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011715 | | 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | -0.013385 | | 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | -0.019868 | | 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.016274 | | 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | -0.012920 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.018468 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.038184 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.027521 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.040902 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.018792 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.021914 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.013096 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.018468 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.020279 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.015267 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.026784 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.015117 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | -0.038184 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.020279 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.027521 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.015267 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.040902 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.026784 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | -0.018792 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.021914 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.015117 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.013096 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | 0.024906 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.053696 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.055866 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.042546 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.050968 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | -0.023212 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.028101 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | -0.013513 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.016455 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.012730 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | 0.025387 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.042201 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.035227 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.035455 | | 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.013781 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.019759 | | 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011715 | | 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | 0.013385 | | 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | 0.019868 | | 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.016274 | | 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | 0.012920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.191891 Printed all double excitations greater than 0.011275 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7887 % Double Excitation Contribution : 9.2113 % ||T1||/||T2|| : 3.1395 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 | | 0.576432 | | 2 2 | 2 1 | 226 | | -0.315346 | | 3 3 | 1 1 | 256 | | 0.576432 | | 3 3 | 2 1 | 257 | | -0.315346 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.012555 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.014424 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.013059 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.013954 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.015436 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.023325 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.016914 | | 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.031278 | | 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | -0.015040 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.016880 | | 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.013130 | | 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | -0.012378 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.022353 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.012154 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.026496 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.013565 | | 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.012555 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.014424 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.013059 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | 0.013954 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.015436 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.023325 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.016914 | | 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | 0.031278 | | 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | -0.015040 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.016880 | | 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | 0.013130 | | 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | -0.012378 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | -0.022353 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | 0.012154 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.026496 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.013565 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.027825 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.056238 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.058894 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.044473 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.054590 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.025451 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.030251 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.014569 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.017675 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.013935 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.022760 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.034743 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.029051 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.028911 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.016276 | | 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.051769 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.051453 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.052403 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.038962 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.045548 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.020355 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.023724 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.013749 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.051453 | | 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.041354 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.030253 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.025533 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.023562 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.012536 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.052403 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.030253 | | 3 2 3 2 | 3 3 1 1 | 258 227 | 33380 | -0.013184 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.038962 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.025533 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.045548 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.023562 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.020355 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.023724 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | -0.012536 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.013749 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.027825 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.056238 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.058894 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.044473 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.054590 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.025451 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.030251 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.014569 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.017675 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.013935 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.022760 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.034743 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.029051 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.028911 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | -0.016276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.190566 Printed all double excitations greater than 0.012140 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= 0.324321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269334 7.328960 2 0.324323 8.825284 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.043079415661964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0751 % Double Excitation Contribution : 8.9249 % ||T1||/||T2|| : 3.1945 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 | | 0.780754 | | 1 1 | 2 4 | 170 | | -0.242309 | | 1 1 | 3 4 | 171 | | 0.409497 | | 1 1 | 6 4 | 174 | | 0.192180 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.068729 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.066365 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.068729 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.066365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.190867 Printed all double excitations greater than 0.059749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0860 % Double Excitation Contribution : 7.9140 % ||T1||/||T2|| : 3.4111 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 | | 0.526658 | | 2 2 | 2 1 | 226 | | -0.365791 | | 3 3 | 1 1 | 256 | | -0.526658 | | 3 3 | 2 1 | 257 | | 0.365791 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.011574 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.013346 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.012046 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.012954 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.014774 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.022420 | | 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | 0.013261 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.015531 | | 2 1 2 1 | 2 8 1 4 | 226 176 | 25601 | -0.011355 | | 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.028877 | | 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | -0.018471 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.015551 | | 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.012277 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.020729 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.014727 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.024459 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.016387 | | 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | -0.011574 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | 0.013346 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.012046 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.012954 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.014774 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.022420 | | 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | -0.013261 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | -0.015531 | | 3 1 3 1 | 2 8 1 4 | 257 176 | 33072 | 0.011355 | | 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | -0.028877 | | 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.018471 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.015551 | | 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | -0.012277 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020729 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.014727 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.024459 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | 0.016387 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.024802 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.053499 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.055704 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.042430 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.050895 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.023202 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.028088 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.013513 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.016460 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.012741 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.025308 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.042090 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.035148 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.035406 | | 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.013776 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.019747 | | 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011715 | | 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | -0.013365 | | 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | -0.019831 | | 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.016265 | | 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | -0.012910 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.018380 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.038031 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.027422 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.040819 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.018778 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.021898 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.013100 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.018380 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.020200 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.015219 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.026728 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.015103 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | -0.038031 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.020200 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.027422 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.015219 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.040819 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.026728 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | -0.018778 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.021898 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.015103 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.013100 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | 0.024802 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.053499 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.055704 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.042430 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.050895 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | -0.023202 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.028088 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | -0.013513 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.016460 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.012741 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | 0.025308 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.042090 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.035148 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.035406 | | 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.013776 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.019747 | | 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011715 | | 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | 0.013365 | | 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | 0.019831 | | 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.016265 | | 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | 0.012910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.191923 Printed all double excitations greater than 0.011253 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269484 7.333045 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269482 7.332965 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.097921131713008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2706 % Double Excitation Contribution : 8.7294 % ||T1||/||T2|| : 3.2335 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 | | 0.781499 | | 1 1 | 2 4 | 170 | | -0.242840 | | 1 1 | 3 4 | 171 | | 0.409800 | | 1 1 | 6 4 | 174 | | 0.192317 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.067429 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.065715 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.067429 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.065715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.191071 Printed all double excitations greater than 0.059091 -------------------------- 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= 0.322079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2678719157 7.2891656178 2 0.3165941738 8.6149657022 3 0.3216905449 8.7536450137 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.099530738339169 @@ 1 2 -107.050808480252613 @@ 1 3 -107.045712109171092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4345 % Double Excitation Contribution (+/-): 1.2637 % / 2.3018 % ||T1||/||T2|| : 5.2007 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 | | 0.794980 | | 1 1 | 2 4 | 170 | | -0.253593 | | 1 1 | 3 4 | 171 | | 0.420717 | | 1 1 | 6 4 | 174 | | 0.202445 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007725 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.009145 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.008723 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.011285 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.008976 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.011382 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.008704 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.012474 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.020302 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.014403 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.007776 | | 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | 0.026181 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.015465 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.012971 | | 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | -0.007928 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.020652 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.024910 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.010512 | | 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.011589 | | 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.008387 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.007858 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.010443 | | 1 1 1 1 | 8 3 4 4 | 176 171 | (-) 15571 | 0.007789 | | 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.013157 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.007932 | | 1 1 1 1 | 14 3 4 4 | 182 171 | (-) 16642 | 0.007584 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.011165 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.013060 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.017494 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.018937 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.025640 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.027968 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.031799 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.035009 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.024719 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.027190 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.029176 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.033798 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.010825 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.012598 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.014993 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.017370 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.007960 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.009158 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.011934 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.008473 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | -0.009190 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.010796 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.008052 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.008752 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.010562 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.008894 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.009760 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.013337 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.014756 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.015999 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.017831 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.013431 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.014872 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015072 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.017594 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.008047 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.009317 | | 2 1 2 1 | 3 6 1 4 | 227 174 | (-) 25825 | 0.007815 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.008140 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.017494 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.018937 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.025640 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.027968 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.031799 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.035009 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.024719 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.027190 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.029176 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.033798 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.010825 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.012598 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.014993 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.017370 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.007960 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.009158 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.011934 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.008473 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | -0.009190 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.010796 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.008052 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.008752 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.010562 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.008894 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.009760 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.013337 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.014756 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.015999 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.017831 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.013431 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.014872 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015072 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.017594 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.008047 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.009317 | | 3 1 3 1 | 3 6 1 4 | 258 174 | (-) 33327 | 0.007815 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.008140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.196402 Printed all double excitations greater than 0.007553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5147 % Double Excitation Contribution (+/-): 1.0580 % / 1.4273 % ||T1||/||T2|| : 6.2639 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 | | 0.509472 | | 2 2 | 2 1 | 226 | | -0.385909 | | 2 2 | 3 1 | 227 | | -0.202612 | | 3 3 | 1 1 | 256 | | 0.509472 | | 3 3 | 2 1 | 257 | | -0.385909 | | 3 3 | 3 1 | 258 | | -0.202612 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.006315 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.006780 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.006992 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.009962 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.010348 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | 0.006671 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.006354 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.007122 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.007400 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.012646 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.013735 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.008699 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.009490 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.006576 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.007364 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.008884 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.009918 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.006957 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.007608 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.010358 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.011726 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.007592 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008521 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.006315 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.006780 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.006992 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.009962 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.010348 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | 0.006671 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.006354 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.007122 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.007400 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.012646 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.013735 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.008699 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.009490 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.006576 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.007364 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008884 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.009918 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006957 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007608 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.010358 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.011726 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.007592 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.008521 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009095 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.019690 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.014598 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.022972 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.011174 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.013196 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006453 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007966 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.011105 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.008592 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.016178 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.007345 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.009781 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.006624 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.020777 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.022404 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.008206 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.022400 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.017469 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.016663 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.012689 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018264 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.019202 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.007664 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.008917 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.009072 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.010393 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.022404 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.008206 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.022092 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.017945 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.009738 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.015047 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.007463 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013684 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.013389 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | -0.006963 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.007679 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.022400 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.017469 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.017945 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.009738 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.012254 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.008627 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.007067 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.016663 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.012689 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.015047 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.007463 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.008627 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.009059 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018264 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.019202 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013684 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.013389 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.007067 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.007664 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.008917 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.009072 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.010393 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006963 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007679 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.009095 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.019690 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.014598 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.022972 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.011174 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013196 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006453 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007966 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.011105 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.008592 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.016178 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.007345 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009781 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.006624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.197499 Printed all double excitations greater than 0.006306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3409 % Double Excitation Contribution (+/-): 0.6476 % / 2.0115 % ||T1||/||T2|| : 6.0504 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 | | -0.529034 | | 2 2 | 2 1 | 226 | | 0.380584 | | 3 3 | 1 1 | 256 | | 0.529034 | | 3 3 | 2 1 | 257 | | -0.380584 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.006688 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.006913 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.007404 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.010115 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.011200 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.006822 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.007227 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.007801 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.012949 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.014474 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.008319 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.009611 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.006823 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.007788 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009104 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010410 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006685 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007668 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.010627 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.012282 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.007300 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.008539 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.006688 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.006913 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.007404 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.010115 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.011200 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.006822 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.007227 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.007801 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.012949 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.014474 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.008319 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.009611 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.006823 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.007788 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.009104 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.010410 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006685 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007668 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.010627 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.012282 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.007300 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.008539 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.009908 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.021073 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.015543 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.024205 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.011700 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013822 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | -0.006746 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.008319 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.011537 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.008821 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.016385 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.007328 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009808 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.022968 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.008366 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.024633 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.017309 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.025013 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.012362 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.018798 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.018039 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021451 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.007972 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.009344 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.009255 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.011163 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.008366 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.024633 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.023645 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.009302 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.019230 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.007090 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.016155 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.012128 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.015307 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006629 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.008117 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.017309 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.025013 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.009302 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.019230 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.012483 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | 0.009004 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | 0.007294 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.012362 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.018798 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.007090 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.016155 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | 0.009004 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | 0.009407 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018039 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021451 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.012128 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.015307 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | 0.007294 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.007972 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.009344 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.009255 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.011163 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006629 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.008117 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.009908 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.021073 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.015543 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.024205 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.011700 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013822 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006746 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008319 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.011537 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.008821 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.016385 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.007328 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9320 Printed all single excitations greater than 0.197323 Printed all double excitations greater than 0.006523 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= 0.321691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267867 7.289033 2 0.316591 8.614871 3 0.321687 8.753549 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.045715630902990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4345 % Double Excitation Contribution (+/-): 1.2637 % / 2.3018 % ||T1||/||T2|| : 5.2007 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 | | 0.794980 | | 1 1 | 2 4 | 170 | | -0.253593 | | 1 1 | 3 4 | 171 | | 0.420717 | | 1 1 | 6 4 | 174 | | 0.202445 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007725 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.009145 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.008723 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.011285 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.008976 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.011382 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.008704 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.012474 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.020302 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.014403 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.007776 | | 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | 0.026181 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.015465 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.012971 | | 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | -0.007928 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.020652 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.024910 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.010512 | | 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.011589 | | 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.008387 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.007858 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.010443 | | 1 1 1 1 | 8 3 4 4 | 176 171 | (-) 15571 | 0.007789 | | 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.013157 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.007932 | | 1 1 1 1 | 14 3 4 4 | 182 171 | (-) 16642 | 0.007584 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.011165 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.013060 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.017494 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.018937 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.025640 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.027968 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.031799 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.035009 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.024719 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.027190 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.029176 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.033798 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.010825 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.012598 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.014993 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.017370 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.007960 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.009158 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.011934 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.008473 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | -0.009190 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.010796 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.008052 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.008752 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.010562 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.008894 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.009760 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.013337 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.014756 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.015999 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.017831 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.013431 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.014872 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015072 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.017594 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.008047 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.009317 | | 2 1 2 1 | 3 6 1 4 | 227 174 | (-) 25825 | 0.007815 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.008140 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.017494 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.018937 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.025640 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.027968 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.031799 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.035009 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.024719 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.027190 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.029176 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.033798 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.010825 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.012598 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.014993 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.017370 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.007960 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.009158 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.011934 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.008473 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | -0.009190 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.010796 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.008052 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.008752 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.010562 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.008894 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.009760 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.013337 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.014756 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.015999 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.017831 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.013431 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.014872 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015072 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.017594 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.008047 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.009317 | | 3 1 3 1 | 3 6 1 4 | 258 174 | (-) 33327 | 0.007815 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.008140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.196402 Printed all double excitations greater than 0.007553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5147 % Double Excitation Contribution (+/-): 1.0580 % / 1.4273 % ||T1||/||T2|| : 6.2639 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 | | 0.509472 | | 2 2 | 2 1 | 226 | | -0.385909 | | 2 2 | 3 1 | 227 | | -0.202612 | | 3 3 | 1 1 | 256 | | 0.509472 | | 3 3 | 2 1 | 257 | | -0.385909 | | 3 3 | 3 1 | 258 | | -0.202612 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.006315 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.006780 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.006992 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.009962 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.010348 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | 0.006671 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.006354 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.007122 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.007400 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.012646 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.013735 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.008699 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.009490 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.006576 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.007364 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.008884 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.009918 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.006957 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.007608 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.010358 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.011726 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.007592 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008521 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.006315 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.006780 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.006992 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.009962 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.010348 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | 0.006671 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.006354 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.007122 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.007400 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.012646 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.013735 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.008699 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.009490 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.006576 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.007364 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008884 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.009918 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006957 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007608 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.010358 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.011726 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.007592 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.008521 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009095 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.019690 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.014598 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.022972 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.011174 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.013196 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006453 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007966 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.011105 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.008592 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.016178 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.007345 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.009781 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.006624 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.020777 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.022404 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.008206 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.022400 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.017469 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.016663 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.012689 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018264 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.019202 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.007664 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.008917 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.009072 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.010393 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.022404 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.008206 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.022092 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.017945 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.009738 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.015047 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.007463 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013684 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.013389 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | -0.006963 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.007679 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.022400 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.017469 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.017945 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.009738 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.012254 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.008627 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.007067 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.016663 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.012689 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.015047 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.007463 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.008627 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.009059 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018264 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.019202 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013684 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.013389 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.007067 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.007664 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.008917 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.009072 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.010393 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006963 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007679 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.009095 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.019690 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.014598 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.022972 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.011174 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013196 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006453 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007966 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.011105 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.008592 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.016178 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.007345 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009781 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.006624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.197499 Printed all double excitations greater than 0.006306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3409 % Double Excitation Contribution (+/-): 0.6476 % / 2.0115 % ||T1||/||T2|| : 6.0504 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 | | -0.529034 | | 2 2 | 2 1 | 226 | | 0.380584 | | 3 3 | 1 1 | 256 | | 0.529034 | | 3 3 | 2 1 | 257 | | -0.380584 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.006688 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.006913 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.007404 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.010115 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.011200 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.006822 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.007227 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.007801 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.012949 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.014474 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.008319 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.009611 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.006823 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.007788 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009104 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010410 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006685 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007668 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.010627 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.012282 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.007300 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.008539 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.006688 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.006913 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.007404 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.010115 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.011200 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.006822 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.007227 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.007801 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.012949 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.014474 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.008319 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.009611 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.006823 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.007788 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.009104 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.010410 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006685 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007668 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.010627 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.012282 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.007300 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.008539 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.009908 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.021073 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.015543 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.024205 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.011700 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013822 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | -0.006746 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.008319 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.011537 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.008821 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.016385 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.007328 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009808 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.022968 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.008366 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.024633 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.017309 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.025013 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.012362 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.018798 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.018039 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021451 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.007972 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.009344 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.009255 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.011163 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.008366 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.024633 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.023645 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.009302 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.019230 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.007090 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.016155 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.012128 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.015307 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006629 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.008117 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.017309 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.025013 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.009302 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.019230 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.012483 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | 0.009004 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | 0.007294 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.012362 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.018798 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.007090 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.016155 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | 0.009004 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | 0.009407 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018039 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021451 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.012128 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.015307 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | 0.007294 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.007972 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.009344 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.009255 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.011163 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006629 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.008117 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.009908 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.021073 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.015543 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.024205 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.011700 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013822 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006746 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008319 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.011537 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.008821 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.016385 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.007328 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9320 Printed all single excitations greater than 0.197323 Printed all double excitations greater than 0.006523 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= 0.316591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267896 7.289810 2 0.316596 8.615018 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.050806568835824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4441 % Double Excitation Contribution (+/-): 1.2598 % / 2.2961 % ||T1||/||T2|| : 5.2079 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 | | 0.795038 | | 1 1 | 2 4 | 170 | | -0.253577 | | 1 1 | 3 4 | 171 | | 0.420721 | | 1 1 | 6 4 | 174 | | 0.202450 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007719 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.009136 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.008716 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.011278 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.008971 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.011378 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.008681 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.012450 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.020262 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.014379 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.007763 | | 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | 0.026151 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.015448 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.012958 | | 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | -0.007922 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.020636 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.024898 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.010506 | | 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.011590 | | 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.008377 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.007854 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.010427 | | 1 1 1 1 | 8 3 4 4 | 176 171 | (-) 15571 | 0.007777 | | 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.013143 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.007923 | | 1 1 1 1 | 14 3 4 4 | 182 171 | (-) 16642 | 0.007578 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.011157 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.013055 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.017446 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.018887 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.025578 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.027904 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.031735 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.034941 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.024673 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.027144 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.029142 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.033762 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.010818 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.012589 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.014985 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.017361 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.007958 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.009157 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.011933 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.008455 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | -0.009172 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.010776 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.008039 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.008743 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.010551 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.008873 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.009737 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.013307 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.014726 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.015970 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.017801 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.013408 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.014848 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015056 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.017576 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.008042 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.009312 | | 2 1 2 1 | 3 6 1 4 | 227 174 | (-) 25825 | 0.007805 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.008133 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.017446 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.018887 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.025578 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.027904 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.031735 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.034941 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.024673 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.027144 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.029142 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.033762 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.010818 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.012589 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.014985 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.017361 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.007958 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.009157 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.011933 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.008455 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | -0.009172 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.010776 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.008039 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.008743 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.010551 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.008873 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.009737 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.013307 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.014726 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.015970 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.017801 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.013408 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.014848 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015056 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.017576 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.008042 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.009312 | | 3 1 3 1 | 3 6 1 4 | 258 174 | (-) 33327 | 0.007805 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.008133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.196412 Printed all double excitations greater than 0.007543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5191 % Double Excitation Contribution (+/-): 1.0557 % / 1.4252 % ||T1||/||T2|| : 6.2696 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 | | 0.509501 | | 2 2 | 2 1 | 226 | | -0.385912 | | 2 2 | 3 1 | 227 | | -0.202606 | | 3 3 | 1 1 | 256 | | 0.509501 | | 3 3 | 2 1 | 257 | | -0.385912 | | 3 3 | 3 1 | 258 | | -0.202606 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.006312 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.006767 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.006980 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.009944 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.010330 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | 0.006661 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.006345 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.007111 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.007390 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.012630 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.013719 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.008690 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.009482 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.006568 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.007357 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.008877 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.009912 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.006952 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.007605 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.010353 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.011721 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.007589 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008519 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.006312 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.006767 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.006980 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.009944 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.010330 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | 0.006661 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.006345 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.007111 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.007390 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.012630 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.013719 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.008690 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.009482 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.006568 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.007357 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008877 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.009912 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006952 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007605 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.010353 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.011721 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.007589 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.008519 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009080 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.019660 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.014580 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.022957 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.011169 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.013192 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006452 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007965 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.011091 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.008585 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.016168 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.007342 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.009778 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.006620 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.020731 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.022362 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.008190 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.022364 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.017440 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.016641 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.012672 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018248 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.019186 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.007660 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.008912 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.009069 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.010390 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.022362 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.008190 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.022058 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.017923 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.009724 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.015030 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.007454 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013674 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.013380 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | -0.006961 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.007677 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.022364 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.017440 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.017923 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.009724 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.012244 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.008620 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.007064 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.016641 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.012672 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.015030 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.007454 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.008620 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.009051 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018248 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.019186 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013674 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.013380 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.007064 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.007660 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.008912 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.009069 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.010390 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006961 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007677 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.009080 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.019660 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.014580 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.022957 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.011169 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013192 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006452 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007965 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.011091 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.008585 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.016168 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.007342 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009778 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.006620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.197504 Printed all double excitations greater than 0.006300 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268001 7.292688 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268003 7.292722 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 -107.099400028486656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5281 % Double Excitation Contribution (+/-): 1.2222 % / 2.2497 % ||T1||/||T2|| : 5.2728 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 | | 0.795297 | | 1 1 | 2 4 | 170 | | -0.253799 | | 1 1 | 3 4 | 171 | | 0.420820 | | 1 1 | 6 4 | 174 | | 0.202519 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007701 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.009089 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.008682 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.011253 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.008958 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.011393 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.008541 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.012256 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.019974 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.014217 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.007681 | | 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | 0.025907 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.015337 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.012880 | | 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | -0.007892 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.020546 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.024841 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.010495 | | 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.011623 | | 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.008307 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.007840 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.010277 | | 1 1 1 1 | 8 3 4 4 | 176 171 | (-) 15571 | 0.007693 | | 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.013024 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.007866 | | 1 1 1 1 | 14 3 4 4 | 182 171 | (-) 16642 | 0.007533 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.011110 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.013023 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.016964 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.018449 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.024959 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.027342 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.031107 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.034346 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.024226 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.026735 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.028830 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.033458 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.010782 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.012555 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.014913 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.017295 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.007948 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.009155 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.011929 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.008295 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | -0.008999 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.010615 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | -0.007926 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.008658 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.010471 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.008631 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.009520 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.012998 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.014450 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.015657 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.017505 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.013183 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.014647 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.014898 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.017422 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.008003 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.009275 | | 2 1 2 1 | 3 6 1 4 | 227 174 | (-) 25825 | 0.007683 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.008070 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.016964 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.018449 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.024959 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.027342 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.031107 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.034346 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.024226 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.026735 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.028830 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.033458 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.010782 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.012555 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.014913 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.017295 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.007948 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.009155 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.011929 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.008295 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | -0.008999 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.010615 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | -0.007926 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.008658 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.010471 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.008631 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.009520 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.012998 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.014450 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.015657 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.017505 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.013183 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.014647 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.014898 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.017422 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.008003 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.009275 | | 3 1 3 1 | 3 6 1 4 | 258 174 | (-) 33327 | 0.007683 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.008070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196497 Printed all double excitations greater than 0.007453 ******************************************************************************* -------------------------- 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= 0.343678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2604165679 7.0862952842 2 0.3351371955 9.1195469888 3 0.3422051009 9.3118744781 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.106986086147032 @@ 2 2 -107.032265458597522 @@ 2 3 -107.025197553202375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2307 % Double Excitation Contribution : 8.7693 % ||T1||/||T2|| : 3.2254 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 | | 0.783603 | | 1 2 | 2 1 | 126 | | -0.247448 | | 1 2 | 3 1 | 127 | | 0.402093 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.075407 | | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.059401 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.075473 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.066765 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.063452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.191030 Printed all double excitations greater than 0.059226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5972 % Double Excitation Contribution : 8.4028 % ||T1||/||T2|| : 3.3016 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 | | -0.737626 | | 2 1 | 2 4 | 95 | | 0.520790 | | 2 1 | 3 4 | 96 | | 0.224898 | | 2 1 | 4 4 | 97 | | 0.199358 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.063933 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.061524 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.064959 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.062427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.191413 Printed all double excitations greater than 0.057975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7843 % Double Excitation Contribution : 8.2157 % ||T1||/||T2|| : 3.3424 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 | | 0.193743 | | 1 2 | 2 1 | 126 | | 0.773167 | | 1 2 | 3 1 | 127 | | 0.252852 | | 1 2 | 4 1 | 128 | | -0.339849 | | 1 2 | 7 1 | 131 | | 0.275549 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.074588 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | 0.073383 | | 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | 0.064765 | | 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | 0.060961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.191608 Printed all double excitations greater than 0.057326 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= 0.342205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260415 7.086259 2 0.335142 9.119666 3 0.342206 9.311895 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.025196787032854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2308 % Double Excitation Contribution : 8.7692 % ||T1||/||T2|| : 3.2255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | 0.783602 | | 1 2 | 2 1 | 126 | | -0.247452 | | 1 2 | 3 1 | 127 | | 0.402092 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.075406 | | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.059400 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.075472 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.066764 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.063452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.191030 Printed all double excitations greater than 0.059226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6017 % Double Excitation Contribution : 8.3983 % ||T1||/||T2|| : 3.3026 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 | | -0.737658 | | 2 1 | 2 4 | 95 | | 0.520793 | | 2 1 | 3 4 | 96 | | 0.224908 | | 2 1 | 4 4 | 97 | | 0.199346 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.063904 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.061510 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.064931 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.062413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.191418 Printed all double excitations greater than 0.057959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7885 % Double Excitation Contribution : 8.2115 % ||T1||/||T2|| : 3.3434 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 | | 0.193750 | | 1 2 | 2 1 | 126 | | 0.773182 | | 1 2 | 3 1 | 127 | | 0.252866 | | 1 2 | 4 1 | 128 | | -0.339857 | | 1 2 | 7 1 | 131 | | 0.275569 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.074559 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | 0.073367 | | 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | 0.064739 | | 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | 0.060946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.191613 Printed all double excitations greater than 0.057311 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= 0.335142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260427 7.086591 2 0.335150 9.119900 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.032252484189485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2582 % Double Excitation Contribution : 8.7418 % ||T1||/||T2|| : 3.2310 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 | | 0.783721 | | 1 2 | 2 1 | 126 | | -0.247490 | | 1 2 | 3 1 | 127 | | 0.402160 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.075238 | | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.059288 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.075388 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.066577 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.063362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9276 Printed all single excitations greater than 0.191058 Printed all double excitations greater than 0.059133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6233 % Double Excitation Contribution : 8.3767 % ||T1||/||T2|| : 3.3072 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 | | -0.737774 | | 2 1 | 2 4 | 95 | | 0.520831 | | 2 1 | 3 4 | 96 | | 0.224934 | | 2 1 | 4 4 | 97 | | 0.199334 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.063755 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.061438 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.064785 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.062343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.191440 Printed all double excitations greater than 0.057885 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.260427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260525 7.089249 Converged root to diff. -0.000098 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.106877551122096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4820 % Double Excitation Contribution : 8.5180 % ||T1||/||T2|| : 3.2772 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 | | 0.784731 | | 1 2 | 2 1 | 126 | | -0.247818 | | 1 2 | 3 1 | 127 | | 0.402579 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.073880 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.074705 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.065019 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.062590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9265 Printed all single excitations greater than 0.191292 Printed all double excitations greater than 0.058371 ******************************************************************************* -------------------------- 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= 0.340265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2587365084 7.0405785401 2 0.3334006109 9.0722921193 3 0.3393479334 9.2341269969 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.108666145628547 @@ 2 2 -107.034002043152697 @@ 2 3 -107.028054720653060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8844 % Double Excitation Contribution (+/-): 0.8962 % / 2.2195 % ||T1||/||T2|| : 5.5764 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 | | 0.796770 | | 1 2 | 2 1 | 126 | | -0.267439 | | 1 2 | 3 1 | 127 | | 0.410771 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.037460 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.037847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8845 % Double Excitation Contribution (+/-): 0.9946 % / 2.1209 % ||T1||/||T2|| : 5.5765 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 | | -0.746276 | | 2 1 | 2 4 | 95 | | 0.541627 | | 2 1 | 3 4 | 96 | | 0.241043 | | 2 1 | 4 4 | 97 | | 0.216543 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.008656 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.007990 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.010715 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008066 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010642 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.008220 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.012636 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.018919 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.012694 | | 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.024872 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.014538 | | 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.010868 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | 0.016164 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.017071 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.023326 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024829 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.029698 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.032259 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.021761 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.023629 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.027037 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.031086 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.011211 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.012728 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013618 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.015759 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.007178 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008224 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010767 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.008477 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.012353 | | 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.009341 | | 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.016866 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.009797 | | 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.008719 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013696 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.016434 | | 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.007191 | | 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007872 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.010366 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.016718 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.014405 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.021397 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.010501 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.017365 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.018388 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021818 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.007529 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.009958 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011497 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008162 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.010961 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.011719 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.016362 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.017542 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.019821 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.021820 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.016110 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.017460 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.018741 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021697 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.007676 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009854 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011381 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008014 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007498 | | 2 1 1 1 | 16 30 3 3 | 78 142 | (-) 27714 | -0.007097 | | 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007538 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008348 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018718 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.023248 | | 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.008798 | | 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010422 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | -0.016276 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.012414 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.024296 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.025970 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.032076 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.018299 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.023503 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.026849 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.031235 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.011250 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.012714 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.013696 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.015830 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.007212 | | 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | 0.007411 | | 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007591 | | 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | -0.007717 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.008555 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.008482 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.010874 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | 0.007408 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | -0.008466 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.007199 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.008558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.007060 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0855 % Double Excitation Contribution (+/-): 0.8323 % / 2.0822 % ||T1||/||T2|| : 5.7716 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 | | 0.234970 | | 1 2 | 2 1 | 126 | | 0.768649 | | 1 2 | 3 1 | 127 | | 0.252334 | | 1 2 | 4 1 | 128 | | -0.363846 | | 1 2 | 7 1 | 131 | | 0.305635 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.035130 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.035565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197064 Printed all double excitations greater than 0.034144 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= 0.339348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258727 7.040306 2 0.333391 9.072021 3 0.339339 9.233873 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.028064036959364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8844 % Double Excitation Contribution (+/-): 0.8962 % / 2.2195 % ||T1||/||T2|| : 5.5764 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 | | 0.796771 | | 1 2 | 2 1 | 126 | | -0.267435 | | 1 2 | 3 1 | 127 | | 0.410773 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.037460 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.037847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8845 % Double Excitation Contribution (+/-): 0.9946 % / 2.1209 % ||T1||/||T2|| : 5.5765 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 | | -0.746276 | | 2 1 | 2 4 | 95 | | 0.541627 | | 2 1 | 3 4 | 96 | | 0.241043 | | 2 1 | 4 4 | 97 | | 0.216543 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.008656 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.007990 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.010715 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008066 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010642 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.008220 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.012636 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.018919 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.012694 | | 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.024872 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.014538 | | 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.010868 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | 0.016164 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.017071 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.023326 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024829 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.029698 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.032259 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.021761 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.023629 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.027037 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.031086 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.011211 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.012728 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013618 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.015759 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.007178 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008224 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010767 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.008477 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.012353 | | 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.009341 | | 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.016866 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.009797 | | 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.008719 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013696 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.016434 | | 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.007191 | | 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007872 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.010366 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.016718 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.014405 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.021397 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.010501 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.017365 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.018388 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021818 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.007529 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.009958 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011497 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008162 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.010961 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.011719 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.016362 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.017542 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.019821 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.021820 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.016110 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.017460 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.018741 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021697 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.007676 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009854 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011381 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008014 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007498 | | 2 1 1 1 | 16 30 3 3 | 78 142 | (-) 27714 | -0.007097 | | 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007538 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008348 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018718 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.023248 | | 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.008798 | | 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010422 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | -0.016276 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.012414 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.024296 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.025970 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.032076 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.018299 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.023503 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.026849 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.031235 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.011250 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.012714 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.013696 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.015830 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.007212 | | 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | 0.007411 | | 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007591 | | 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | -0.007717 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.008555 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.008482 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.010874 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | 0.007408 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | -0.008466 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.007199 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.008558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.007060 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0855 % Double Excitation Contribution (+/-): 0.8323 % / 2.0822 % ||T1||/||T2|| : 5.7716 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 | | 0.234964 | | 1 2 | 2 1 | 126 | | 0.768651 | | 1 2 | 3 1 | 127 | | 0.252331 | | 1 2 | 4 1 | 128 | | -0.363847 | | 1 2 | 7 1 | 131 | | 0.305636 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.035130 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.035565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197064 Printed all double excitations greater than 0.034144 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= 0.333391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258754 7.041054 2 0.333420 9.072820 Converged root to diff. -0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.033982628452208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8932 % Double Excitation Contribution (+/-): 0.8932 % / 2.2135 % ||T1||/||T2|| : 5.5846 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 | | 0.796824 | | 1 2 | 2 1 | 126 | | -0.267445 | | 1 2 | 3 1 | 127 | | 0.410788 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.037389 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.037810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.196869 Printed all double excitations greater than 0.035252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8932 % Double Excitation Contribution (+/-): 0.9915 % / 2.1153 % ||T1||/||T2|| : 5.5846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.746348 | | 2 1 | 2 4 | 95 | | 0.541637 | | 2 1 | 3 4 | 96 | | 0.241024 | | 2 1 | 4 4 | 97 | | 0.216505 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.008647 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.007984 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.010708 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.007055 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008062 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010640 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.008201 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.012606 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.018878 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.012670 | | 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.024836 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.014521 | | 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.010855 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | 0.016114 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.017020 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.023262 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024765 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.029626 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.032187 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.021717 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.023585 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.027001 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.031049 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.011202 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.012719 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013610 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.015751 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.007176 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008223 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010766 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.008461 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.012333 | | 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.009328 | | 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.016846 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.009788 | | 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.008710 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013686 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.016427 | | 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.007188 | | 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007872 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.010338 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.016680 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.014373 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.021358 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.010481 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.017336 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.018365 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021795 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.007525 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.009952 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011491 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008161 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.010933 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.011691 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.016324 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.017505 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.019781 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.021781 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.016081 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.017432 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.018720 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021676 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.007672 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009849 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011377 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008013 | | 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.007055 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007492 | | 2 1 1 1 | 16 30 3 3 | 78 142 | (-) 27714 | -0.007089 | | 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007532 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008343 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018702 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.023236 | | 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.008793 | | 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010420 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | -0.016225 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.012379 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.024232 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.025904 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.032004 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.018261 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.023458 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.026812 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.031198 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.011241 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.012704 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.013688 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.015822 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.007210 | | 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | 0.007407 | | 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007590 | | 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | -0.007710 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.008550 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.008481 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.010872 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | 0.007399 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | -0.008458 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.007193 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.008553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196869 Printed all double excitations greater than 0.007050 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.258754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258802 7.042367 Converged root to diff. -0.000048 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.108600413170194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9861 % Double Excitation Contribution (+/-): 0.8606 % / 2.1534 % ||T1||/||T2|| : 5.6727 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 | | 0.797112 | | 1 2 | 2 1 | 126 | | -0.267743 | | 1 2 | 3 1 | 127 | | 0.410907 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.036677 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.037433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.196963 Printed all double excitations greater than 0.034721 ******************************************************************************* -------------------------- 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= 0.343678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2604165679 7.0862952842 2 0.3351371955 9.1195469888 3 0.3422051009 9.3118744781 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.106986086147003 @@ 3 2 -107.032265458597522 @@ 3 3 -107.025197553202347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2307 % Double Excitation Contribution : 8.7693 % ||T1||/||T2|| : 3.2254 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 | | 0.783603 | | 1 3 | 2 1 | 142 | | -0.247448 | | 1 3 | 3 1 | 143 | | 0.402093 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.066765 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.063452 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.075407 | | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.059401 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.075473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.191030 Printed all double excitations greater than 0.059226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5972 % Double Excitation Contribution : 8.4028 % ||T1||/||T2|| : 3.3016 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 | | -0.737626 | | 3 1 | 2 4 | 95 | | 0.520790 | | 3 1 | 3 4 | 96 | | 0.224898 | | 3 1 | 4 4 | 97 | | 0.199358 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.064959 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.062427 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.063933 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.061524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.191413 Printed all double excitations greater than 0.057975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7843 % Double Excitation Contribution : 8.2157 % ||T1||/||T2|| : 3.3424 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 | | 0.193743 | | 1 3 | 2 1 | 142 | | 0.773167 | | 1 3 | 3 1 | 143 | | 0.252852 | | 1 3 | 4 1 | 144 | | -0.339849 | | 1 3 | 7 1 | 147 | | 0.275549 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.074588 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | 0.073383 | | 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | 0.064765 | | 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | 0.060961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.191608 Printed all double excitations greater than 0.057326 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= 0.342205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260415 7.086259 2 0.335142 9.119666 3 0.342206 9.311895 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.025196787032826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2308 % Double Excitation Contribution : 8.7692 % ||T1||/||T2|| : 3.2255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | 0.783602 | | 1 3 | 2 1 | 142 | | -0.247452 | | 1 3 | 3 1 | 143 | | 0.402092 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.066764 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.063452 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.075406 | | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.059400 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.075472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.191030 Printed all double excitations greater than 0.059226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6017 % Double Excitation Contribution : 8.3983 % ||T1||/||T2|| : 3.3026 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 | | -0.737658 | | 3 1 | 2 4 | 95 | | 0.520793 | | 3 1 | 3 4 | 96 | | 0.224908 | | 3 1 | 4 4 | 97 | | 0.199346 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.064931 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.062413 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.063904 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.061510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.191418 Printed all double excitations greater than 0.057959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7885 % Double Excitation Contribution : 8.2115 % ||T1||/||T2|| : 3.3434 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 | | 0.193750 | | 1 3 | 2 1 | 142 | | 0.773182 | | 1 3 | 3 1 | 143 | | 0.252866 | | 1 3 | 4 1 | 144 | | -0.339857 | | 1 3 | 7 1 | 147 | | 0.275569 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.074559 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | 0.073367 | | 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | 0.064739 | | 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | 0.060946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.191613 Printed all double excitations greater than 0.057311 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= 0.335142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260427 7.086591 2 0.335150 9.119900 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.032252484189485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2582 % Double Excitation Contribution : 8.7418 % ||T1||/||T2|| : 3.2310 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 | | 0.783721 | | 1 3 | 2 1 | 142 | | -0.247490 | | 1 3 | 3 1 | 143 | | 0.402160 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.066577 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.063362 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.075238 | | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.059288 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.075388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9276 Printed all single excitations greater than 0.191058 Printed all double excitations greater than 0.059133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6233 % Double Excitation Contribution : 8.3767 % ||T1||/||T2|| : 3.3072 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 | | -0.737774 | | 3 1 | 2 4 | 95 | | 0.520831 | | 3 1 | 3 4 | 96 | | 0.224934 | | 3 1 | 4 4 | 97 | | 0.199334 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.064785 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.062343 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.063755 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.061438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.191440 Printed all double excitations greater than 0.057885 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.260427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260525 7.089249 Converged root to diff. -0.000098 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.106877551122068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4820 % Double Excitation Contribution : 8.5180 % ||T1||/||T2|| : 3.2772 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 | | 0.784731 | | 1 3 | 2 1 | 142 | | -0.247818 | | 1 3 | 3 1 | 143 | | 0.402579 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.065019 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.062590 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.073880 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.074705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9265 Printed all single excitations greater than 0.191292 Printed all double excitations greater than 0.058371 ******************************************************************************* -------------------------- 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= 0.340265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2587365084 7.0405785401 2 0.3334006109 9.0722921193 3 0.3393479334 9.2341269969 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.108666145628519 @@ 3 2 -107.034002043152697 @@ 3 3 -107.028054720653046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8844 % Double Excitation Contribution (+/-): 0.8962 % / 2.2195 % ||T1||/||T2|| : 5.5764 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 | | 0.796770 | | 1 3 | 2 1 | 142 | | -0.267439 | | 1 3 | 3 1 | 143 | | 0.410771 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.037460 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.037847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8845 % Double Excitation Contribution (+/-): 0.9946 % / 2.1209 % ||T1||/||T2|| : 5.5765 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 | | -0.746276 | | 3 1 | 2 4 | 95 | | 0.541627 | | 3 1 | 3 4 | 96 | | 0.241043 | | 3 1 | 4 4 | 97 | | 0.216543 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.008656 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.007990 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.010715 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008066 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010642 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.008220 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.012636 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.018919 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.012694 | | 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.024872 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.014538 | | 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.010868 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.016276 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.012414 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024296 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.025970 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.032076 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.018299 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.023503 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026849 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.031235 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.011250 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.012714 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013696 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.015830 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.007212 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008482 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010874 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.008477 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.012353 | | 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.009341 | | 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.016866 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.009797 | | 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.008719 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013696 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.016434 | | 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.007191 | | 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007872 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.011719 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.017542 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.021820 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.017460 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021697 | | 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.007676 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011381 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008014 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.010366 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.016718 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.014405 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.021397 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.010501 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.017365 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.018388 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021818 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.007529 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009958 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011497 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008162 | | 3 1 1 1 | 16 30 2 3 | 47 142 | (-) 27683 | -0.007097 | | 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007538 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007498 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008348 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018718 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.023248 | | 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.008798 | | 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010422 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | -0.017071 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.024829 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.032259 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.023629 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.031086 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.012728 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.015759 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.007178 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.010767 | | 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | 0.007411 | | 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007591 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | -0.008466 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.008558 | | 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | -0.007717 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.008555 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | -0.016164 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.023326 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.029698 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.021761 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.027037 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.011211 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.013618 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.008224 | | 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | -0.007408 | | 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.007199 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.010961 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.016362 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.019821 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.016110 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.018741 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.007060 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0855 % Double Excitation Contribution (+/-): 0.8323 % / 2.0822 % ||T1||/||T2|| : 5.7716 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 | | 0.234970 | | 1 3 | 2 1 | 142 | | 0.768649 | | 1 3 | 3 1 | 143 | | 0.252334 | | 1 3 | 4 1 | 144 | | -0.363846 | | 1 3 | 7 1 | 147 | | 0.305635 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.035130 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.035565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197064 Printed all double excitations greater than 0.034144 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= 0.339348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258727 7.040306 2 0.333391 9.072021 3 0.339339 9.233873 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.028064036959336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8844 % Double Excitation Contribution (+/-): 0.8962 % / 2.2195 % ||T1||/||T2|| : 5.5764 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 | | 0.796771 | | 1 3 | 2 1 | 142 | | -0.267435 | | 1 3 | 3 1 | 143 | | 0.410773 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.037460 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.037847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8845 % Double Excitation Contribution (+/-): 0.9946 % / 2.1209 % ||T1||/||T2|| : 5.5765 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 | | -0.746276 | | 3 1 | 2 4 | 95 | | 0.541627 | | 3 1 | 3 4 | 96 | | 0.241043 | | 3 1 | 4 4 | 97 | | 0.216543 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.008656 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.007990 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.010715 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008066 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010642 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.008220 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.012636 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.018919 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.012694 | | 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.024872 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.014538 | | 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.010868 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.016276 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.012414 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024296 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.025970 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.032076 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.018299 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.023503 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026849 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.031235 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.011250 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.012714 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013696 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.015830 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.007212 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008482 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010874 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.008477 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.012353 | | 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.009341 | | 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.016866 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.009797 | | 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.008719 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013696 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.016434 | | 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.007191 | | 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007872 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.011719 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.017542 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.021820 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.017460 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021697 | | 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.007676 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011381 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008014 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.010366 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.016718 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.014405 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.021397 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.010501 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.017365 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.018388 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021818 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.007529 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009958 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011497 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008162 | | 3 1 1 1 | 16 30 2 3 | 47 142 | (-) 27683 | -0.007097 | | 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007538 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007498 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008348 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018718 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.023248 | | 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.008798 | | 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010422 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | -0.017071 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.024829 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.032259 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.023629 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.031086 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.012728 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.015759 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.007178 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.010767 | | 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | 0.007411 | | 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007591 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | -0.008466 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.008558 | | 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | -0.007717 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.008555 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | -0.016164 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.023326 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.029698 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.021761 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.027037 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.011211 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.013618 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.008224 | | 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | -0.007408 | | 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.007199 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.010961 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.016362 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.019821 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.016110 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.018741 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.007060 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0855 % Double Excitation Contribution (+/-): 0.8323 % / 2.0822 % ||T1||/||T2|| : 5.7716 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 | | 0.234964 | | 1 3 | 2 1 | 142 | | 0.768651 | | 1 3 | 3 1 | 143 | | 0.252331 | | 1 3 | 4 1 | 144 | | -0.363847 | | 1 3 | 7 1 | 147 | | 0.305636 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.035130 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.035565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197064 Printed all double excitations greater than 0.034144 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= 0.333391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258754 7.041054 2 0.333420 9.072820 Converged root to diff. -0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.033982628452208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8932 % Double Excitation Contribution (+/-): 0.8932 % / 2.2135 % ||T1||/||T2|| : 5.5846 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 | | 0.796824 | | 1 3 | 2 1 | 142 | | -0.267445 | | 1 3 | 3 1 | 143 | | 0.410788 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.037389 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.037810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.196869 Printed all double excitations greater than 0.035252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8932 % Double Excitation Contribution (+/-): 0.9915 % / 2.1153 % ||T1||/||T2|| : 5.5846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.746348 | | 3 1 | 2 4 | 95 | | 0.541637 | | 3 1 | 3 4 | 96 | | 0.241024 | | 3 1 | 4 4 | 97 | | 0.216505 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.008647 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.007984 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.010708 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.007055 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008062 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010640 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.008201 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.012606 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.018878 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | 0.012670 | | 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.024836 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.014521 | | 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.010855 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.016225 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.012379 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024232 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.025904 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.032004 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.018261 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.023458 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026812 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.031198 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.011241 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.012704 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013688 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.015822 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.007210 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008481 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010872 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.008461 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.012333 | | 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.009328 | | 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.016846 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.009788 | | 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.008710 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013686 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.016427 | | 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | 0.007188 | | 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007872 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.011691 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.017505 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.021781 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.017432 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021676 | | 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.007672 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011377 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008013 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.010338 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.016680 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.014373 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.021358 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.010481 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.017336 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.018365 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021795 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.007525 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009952 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011491 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008161 | | 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.007055 | | 3 1 1 1 | 16 30 2 3 | 47 142 | (-) 27683 | -0.007089 | | 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.007532 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.007492 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008343 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018702 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.023236 | | 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.008793 | | 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010420 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | -0.017020 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.024765 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.032187 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.023585 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.031049 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.012719 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.015751 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.007176 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.010766 | | 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | 0.007407 | | 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007590 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | -0.008458 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.008553 | | 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | -0.007710 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.008550 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | -0.016114 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.023262 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.029626 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.021717 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.027001 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.011202 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.013610 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.008223 | | 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | -0.007399 | | 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.007193 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.010933 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.016324 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.019781 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.016081 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.018720 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196869 Printed all double excitations greater than 0.007050 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.258754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258802 7.042367 Converged root to diff. -0.000048 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.108600413170166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9861 % Double Excitation Contribution (+/-): 0.8606 % / 2.1534 % ||T1||/||T2|| : 5.6727 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 | | 0.797112 | | 1 3 | 2 1 | 142 | | -0.267743 | | 1 3 | 3 1 | 143 | | 0.410907 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.036677 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.037433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.196963 Printed all double excitations greater than 0.034721 ******************************************************************************* -------------------------- 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= 0.398805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3242830180 8.8241897966 2 0.3256413230 8.8611511561 3 0.3971074545 10.8058435182 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.043119636024798 @@ 4 2 -107.041761331016005 @@ 4 3 -106.970295199520137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6039 % Double Excitation Contribution : 8.3961 % ||T1||/||T2|| : 3.3031 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 | | 0.525286 | | 2 3 | 2 1 | 97 | | -0.364810 | | 3 2 | 1 1 | 65 | | 0.525286 | | 3 2 | 2 1 | 66 | | -0.364810 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.011640 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.013367 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012053 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.012912 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.025862 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037958 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.050084 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.037487 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.049872 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.023353 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027808 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013435 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016343 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012694 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.024904 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035493 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.045365 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.033520 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042647 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.018743 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022310 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013164 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.016421 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.017916 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.026321 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.033262 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.026587 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033705 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.014152 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.019257 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.011670 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.015146 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.022918 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.015797 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.029290 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.015713 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.012377 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020855 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.024521 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.024904 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035493 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.045365 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.033520 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042647 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.018743 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022310 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.013531 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.018700 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014800 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.016421 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.019257 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011670 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012121 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.014026 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.013924 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.015146 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.022918 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.015797 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.029290 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.015713 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.012377 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.020855 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.024521 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.017767 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.025104 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.029962 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.024402 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028876 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.015665 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.014026 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013924 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.011640 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.013367 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012053 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012912 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.013164 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.025862 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037958 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.050084 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.037487 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049872 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.023353 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027808 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.017767 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.025104 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.029962 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.024402 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028876 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.013531 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.018700 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014800 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.012892 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012121 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013435 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016343 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012694 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015665 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.017916 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.026321 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.033262 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.026587 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033705 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.014152 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.012892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.191420 Printed all double excitations greater than 0.011590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8012 % Double Excitation Contribution : 8.1988 % ||T1||/||T2|| : 3.3462 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 | | 0.527999 | | 2 3 | 2 1 | 97 | | -0.363288 | | 3 2 | 1 1 | 65 | | -0.528000 | | 3 2 | 2 1 | 66 | | 0.363289 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.011682 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.013423 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.012100 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.012963 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.024960 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.037337 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.049838 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.037282 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.049879 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.023433 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027832 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.013446 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016351 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012721 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.024960 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.035588 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.045553 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.033651 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042881 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.018894 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022441 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.013251 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.016329 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.015775 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.024741 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.032170 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.025870 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.033134 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.014002 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018996 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011508 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.015208 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.023036 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.015866 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.029432 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.015796 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.012426 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020948 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.024630 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.024960 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035588 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.045553 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.033650 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042881 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.018894 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022441 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.013453 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.018591 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014723 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.016329 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018996 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011508 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.011894 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.012385 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.013085 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.015208 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.023036 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.015866 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.029432 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.015796 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.012426 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020948 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.024630 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.017524 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.024741 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.029705 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.024118 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.028750 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015607 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | 0.012385 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.013085 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.011682 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.013423 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012100 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012963 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.013251 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.024960 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037337 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.049837 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.037281 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049879 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.023433 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027832 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.017524 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024741 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.029704 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.024118 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028750 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.013453 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.018591 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014723 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | 0.012385 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.011894 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013446 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016351 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012721 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015607 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.015775 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024741 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.032170 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.025870 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033134 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.014002 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.012385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.191626 Printed all double excitations greater than 0.011453 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5634 % Double Excitation Contribution : 8.4366 % ||T1||/||T2|| : 3.2944 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 | | 0.403516 | | 2 3 | 2 1 | 97 | | 0.501640 | | 2 3 | 4 1 | 99 | | 0.198158 | | 3 2 | 1 1 | 65 | | 0.403477 | | 3 2 | 2 1 | 66 | | 0.501591 | | 3 2 | 4 1 | 68 | | 0.198138 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.020458 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.028638 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.039939 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.027904 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.039133 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.019957 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.021447 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.012285 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.019783 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025663 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.036347 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.024002 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.033278 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.016723 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.016973 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.023284 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.022778 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.036339 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.046415 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.036043 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.047001 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.021474 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.026583 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012914 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.015731 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.011941 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.015161 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.014345 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.014383 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.014989 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.012369 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.020073 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.024090 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.013225 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.015790 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.019485 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.019785 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025666 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.036350 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.024004 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.033282 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.016725 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.016975 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.013904 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.020654 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.015220 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.027172 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.014504 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.012430 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.020150 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.023287 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.026585 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012915 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.015733 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.011942 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.012368 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.020071 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.024087 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.013223 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.015789 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.019483 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.012572 | | 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | 0.012313 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.020350 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.034522 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.041449 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.032624 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.040005 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.016852 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.021411 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.012729 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.020460 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.028641 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.039943 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.027907 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.039137 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.019959 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.021449 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.020352 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.034525 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.041454 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.032627 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.040009 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.016854 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.013903 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.020652 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.015219 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.027170 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.014502 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.012429 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.020148 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.015010 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.016536 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.015045 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.017524 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.012286 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.012573 | | 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | 0.012315 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.021413 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.012730 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.022781 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.036342 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.046419 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.036047 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.047006 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.021476 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.015162 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.014346 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.014385 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.014991 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.015011 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.016537 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.015046 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.017526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.191378 Printed all double excitations greater than 0.011618 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= 0.397107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324286 8.824281 2 0.325643 8.861198 3 0.397111 10.805929 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.970292046095736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6086 % Double Excitation Contribution : 8.3914 % ||T1||/||T2|| : 3.3041 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 | | 0.525304 | | 2 3 | 2 1 | 97 | | -0.364813 | | 3 2 | 1 1 | 65 | | 0.525304 | | 3 2 | 2 1 | 66 | | -0.364813 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.011638 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.013365 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012052 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.012911 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.025848 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037940 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.050063 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.037474 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.049862 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.023351 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027804 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013433 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016341 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012693 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.024889 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035473 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.045344 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.033506 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042636 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.018741 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022308 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013163 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.016419 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.017910 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.026313 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.033250 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.026579 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033698 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.014150 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.019255 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.011669 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.015137 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.022905 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.015790 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.029279 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.015708 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.012374 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020851 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.024517 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.024889 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035473 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.045344 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.033506 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042636 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.018741 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022308 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.013524 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.018694 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014798 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.016419 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.019255 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011669 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012119 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.014022 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.013922 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.015137 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.022905 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.015790 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.029279 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.015708 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.012374 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.020851 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.024517 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.017759 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.025092 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.029950 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.024392 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028870 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.015663 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.014022 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013922 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.011638 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.013365 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012052 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012911 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.013163 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.025848 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037940 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.050063 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.037474 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049862 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.023351 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027804 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.017759 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.025092 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.029950 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.024392 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028870 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.013524 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.018694 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014798 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.012889 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012119 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013433 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016341 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012693 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015663 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.017910 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.026313 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.033250 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.026579 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033698 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.014150 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.012889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.191425 Printed all double excitations greater than 0.011587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8060 % Double Excitation Contribution : 8.1940 % ||T1||/||T2|| : 3.3472 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 | | 0.528025 | | 2 3 | 2 1 | 97 | | -0.363285 | | 3 2 | 1 1 | 65 | | -0.528025 | | 3 2 | 2 1 | 66 | | 0.363285 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.011679 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.013421 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.012098 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.012962 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.024945 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.037318 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.049817 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.037270 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.049867 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.023429 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027830 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.013447 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016352 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012723 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.024945 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.035570 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.045532 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.033638 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042870 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.018890 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022439 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.013252 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.016327 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.015767 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.024728 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.032157 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.025860 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.033125 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.013999 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018993 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011507 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.015201 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.023025 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.015858 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.029423 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.015791 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.012423 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020944 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.024628 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.024945 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035570 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.045532 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.033638 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042870 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.018890 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022439 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.013446 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.018585 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014719 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.016327 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018993 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011507 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.011893 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.012383 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.013084 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.015201 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.023025 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.015858 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.029423 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.015791 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.012423 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020944 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.024628 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.017515 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.024728 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.029692 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.024108 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.028742 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015604 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | 0.012383 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.013084 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.011679 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.013421 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012098 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012962 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.013252 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.024945 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037318 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.049817 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.037270 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049867 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.023429 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027830 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.017515 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024728 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.029692 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.024108 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028742 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.013446 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.018585 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014719 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | 0.012383 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.011893 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013447 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016352 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012723 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015604 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.015767 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024728 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.032157 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.025860 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033125 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.013999 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.012383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.191631 Printed all double excitations greater than 0.011450 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5686 % Double Excitation Contribution : 8.4314 % ||T1||/||T2|| : 3.2955 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 | | 0.403523 | | 2 3 | 2 1 | 97 | | 0.501653 | | 2 3 | 4 1 | 99 | | 0.198176 | | 3 2 | 1 1 | 65 | | 0.403484 | | 3 2 | 2 1 | 66 | | 0.501603 | | 3 2 | 4 1 | 68 | | 0.198156 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.020444 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.028620 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.039919 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.027891 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.039123 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.019953 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.021444 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.012284 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.019769 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025645 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.036327 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.023991 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.033268 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.016720 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.016970 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.023281 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.022766 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.036324 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.046396 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.036032 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.046991 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.021472 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.026579 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012912 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.015730 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.011940 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.015157 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.014342 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.014380 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.014988 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.012362 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.020063 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.024080 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.013220 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.015786 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.019482 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.019771 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025648 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.036330 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.023993 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.033271 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.016721 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.016972 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.013896 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.020643 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.015214 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.027163 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.014500 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.012427 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.020146 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.023283 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.026582 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012914 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.015731 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.011941 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.012361 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.020061 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.024078 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.013219 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.015785 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.019480 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.012571 | | 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | 0.012313 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.020336 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.034504 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.041430 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.032610 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.039996 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.016850 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.021408 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.012727 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.020446 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.028623 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.039923 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.027894 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.039127 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.019955 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.021446 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.020338 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.034508 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.041435 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.032614 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.039999 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.016852 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.013895 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.020641 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.015213 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.027160 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.014499 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.012426 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.020144 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.015008 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.016530 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.015042 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.017522 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.012286 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.012572 | | 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | 0.012314 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.021410 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.012729 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.022768 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.036327 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.046400 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.036035 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.046996 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.021474 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.015159 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.014343 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.014382 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.014989 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.015009 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.016532 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.015044 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.017524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.191383 Printed all double excitations greater than 0.011615 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= 0.325643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324325 8.825328 2 0.325670 8.861940 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.041732323436193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7939 % Double Excitation Contribution : 8.2061 % ||T1||/||T2|| : 3.3446 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 | | 0.525936 | | 2 3 | 2 1 | 97 | | -0.365088 | | 3 2 | 1 1 | 65 | | 0.525936 | | 3 2 | 2 1 | 66 | | -0.365088 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.011562 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.013331 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012031 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.012937 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.025305 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037194 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.049236 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.036907 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.049440 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.023271 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027712 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013419 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016349 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012737 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.024260 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034618 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.044410 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.032867 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042165 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.018660 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022205 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013165 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.016356 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.017625 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025899 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.032765 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.026248 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033436 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.014106 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.019189 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.011664 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.014758 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.022404 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.015518 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.028848 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.015537 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.012265 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020706 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.024430 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.024260 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034618 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.044410 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.032867 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042165 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.018660 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022205 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.013237 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.018438 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014701 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.016356 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.019189 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011664 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012051 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.013906 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.013855 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.014758 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.022404 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.015518 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.028848 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.015537 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.012265 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.020706 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.024430 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.017438 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024632 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.029415 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.024031 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028583 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.015593 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.013906 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013855 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.011562 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.013331 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012031 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012937 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.013165 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.025305 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037194 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.049236 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.036907 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049440 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.023271 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027712 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.017438 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024632 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.029415 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.024031 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028583 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.013237 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.018438 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014701 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.012771 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012051 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013419 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016349 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012737 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015593 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.017625 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025899 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.032765 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.026248 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033436 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.014106 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.012771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.191618 Printed all double excitations greater than 0.011459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9961 % Double Excitation Contribution : 8.0039 % ||T1||/||T2|| : 3.3903 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 | | 0.528620 | | 2 3 | 2 1 | 97 | | -0.363550 | | 3 2 | 1 1 | 65 | | -0.528620 | | 3 2 | 2 1 | 66 | | 0.363550 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.011600 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.013383 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.012074 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.012986 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.024294 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.036507 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.048960 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.036683 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.049438 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.023346 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027735 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.013431 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016358 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012766 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.024294 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.034693 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.044579 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.032990 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042393 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.018806 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022336 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.013256 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.016266 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.015365 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.024250 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.031657 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.025513 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.032862 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.013955 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018926 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011501 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.014823 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.022520 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.015582 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.028988 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.015616 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.012310 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020797 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.024539 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.024294 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034693 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.044579 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.032990 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042393 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.018806 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022336 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.013166 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.018334 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014624 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.016266 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018926 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011501 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.011840 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.012274 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.013037 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.014823 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.022520 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.015582 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.028988 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.015616 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.012310 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020797 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.024539 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.017179 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.024250 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.029151 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.023737 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.028456 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015534 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | 0.012274 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.013037 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.011600 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.013383 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012074 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012986 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.013256 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.024294 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036507 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.048960 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.036683 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049438 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.023346 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027735 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.017179 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024250 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.029151 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.023737 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028456 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.013166 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.018334 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014624 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | 0.012274 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.011840 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013431 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016358 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012766 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015534 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.015365 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024250 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.031657 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.025513 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.032862 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.013955 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.012274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.191829 Printed all double excitations greater than 0.011316 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.324325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324324 8.825315 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.043078287550159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7970 % Double Excitation Contribution : 8.2030 % ||T1||/||T2|| : 3.3452 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 | | 0.525936 | | 2 3 | 2 1 | 97 | | -0.365097 | | 3 2 | 1 1 | 65 | | 0.525936 | | 3 2 | 2 1 | 66 | | -0.365097 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.011559 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.013328 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012029 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.012936 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.025290 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037176 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.049217 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.036896 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.049432 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.023268 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027710 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013419 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016349 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012738 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.024246 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034603 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.044393 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.032859 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042158 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.018656 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022205 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013166 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.016355 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.017620 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025890 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.032760 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.026242 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033434 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.014104 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.019189 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.011665 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.014754 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.022392 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.015511 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.028839 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.015531 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.012261 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020702 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.024426 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.024246 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034603 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.044393 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.032859 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042158 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.018656 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022205 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.013234 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.018435 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014699 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.016355 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.019189 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011665 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012053 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.013907 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.013856 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.014754 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.022392 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.015511 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.028839 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.015531 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.012261 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.020702 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.024426 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.017431 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024625 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.029410 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.024026 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028581 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.015593 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.013907 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013856 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.011559 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.013328 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012029 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012936 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.013166 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.025290 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037176 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.049217 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.036896 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049432 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.023268 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027710 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.017431 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024625 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.029410 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.024026 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028581 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.013234 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.018435 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014699 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.012773 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012053 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013419 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016349 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012738 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015593 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.017620 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025890 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.032760 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.026242 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033434 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.014104 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.012773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.191621 Printed all double excitations greater than 0.011456 ******************************************************************************* -------------------------- 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= 0.397738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3216900201 8.7536307347 2 0.3253884408 8.8542698793 3 0.3962882523 10.7835518921 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.045712633916253 @@ 4 2 -107.042014213291495 @@ 4 3 -106.971114401730446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2669 % Double Excitation Contribution (+/-): 0.6673 % / 2.0658 % ||T1||/||T2|| : 5.9656 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 | | 0.529006 | | 2 3 | 2 1 | 97 | | -0.380318 | | 3 2 | 1 1 | 65 | | 0.529007 | | 3 2 | 2 1 | 66 | | -0.380318 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.006714 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012428 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018602 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.024869 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.018614 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024968 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.011750 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013968 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006760 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008233 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011307 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008662 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016896 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.017804 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.022226 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.012690 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.016422 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018324 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021215 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.008029 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.009406 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009323 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011150 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007334 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.008572 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.008167 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012776 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.016750 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.013390 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017345 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.007404 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009974 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.007139 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.007610 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.010397 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.011476 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.007390 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.007952 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.013204 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.014718 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.006922 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.007888 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009195 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010499 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.010690 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.012344 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011307 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016896 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.022226 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.016422 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021215 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.009406 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011150 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.006971 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.008460 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.009746 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006739 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007720 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007334 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.008572 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009974 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.006939 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007478 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.007139 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.007610 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.010397 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.011476 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.007390 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.007952 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.013204 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.014718 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.006923 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.007888 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009195 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010499 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.010690 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.012344 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007028 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011430 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.009537 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.014590 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.007243 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.011987 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012295 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014645 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006670 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.008026 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006939 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007478 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.006714 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012427 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018601 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.024869 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.018614 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024968 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.011750 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013968 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008662 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007028 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011430 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014590 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011987 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014645 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.006971 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.008460 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.009746 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006739 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007720 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006760 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008233 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.008026 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008167 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012776 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.016750 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.013390 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017345 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.007404 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.017804 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.009537 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.012689 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.007243 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018324 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012295 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.008029 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009323 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.197248 Printed all double excitations greater than 0.006613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1434 % Double Excitation Contribution (+/-): 0.7033 % / 2.1533 % ||T1||/||T2|| : 5.8315 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 | | 0.542292 | | 2 3 | 2 1 | 97 | | -0.373892 | | 3 2 | 1 1 | 65 | | -0.542294 | | 3 2 | 2 1 | 66 | | 0.373894 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.006892 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.013324 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.019562 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.025848 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.019338 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.025773 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.012090 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014380 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.006950 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008460 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.011685 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.009257 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017450 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.018762 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.022920 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.013370 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.016912 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.019243 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021791 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.008328 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.009633 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009750 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011417 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.007211 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.008419 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.009118 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.013389 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.017023 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.013553 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.017309 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.007311 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009901 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.007351 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.007828 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.010696 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.011815 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.007600 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.008166 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.013579 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.015123 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.007104 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.008108 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009429 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010765 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.010965 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.012655 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011685 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017450 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.022920 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.016912 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021791 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.009633 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011417 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.006878 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.008348 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.009604 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007596 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007211 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.008419 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009901 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.007100 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007182 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.007351 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.007828 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.010696 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.011815 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.007600 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.008166 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013579 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.015123 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.007104 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.008108 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009429 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010765 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.010965 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.012655 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.007007 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.011444 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.009803 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.014483 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007480 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.011968 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.012629 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014443 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006828 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007887 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | -0.007100 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007182 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.006892 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.013324 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019562 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.025848 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.019338 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025773 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.012090 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014380 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009257 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007007 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011444 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014482 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011968 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014443 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.006878 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.008348 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.009604 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007596 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006950 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008460 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007887 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.009118 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.013389 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.017023 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.013553 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017309 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.007311 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.018762 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.009803 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.013370 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.007480 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.019243 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012629 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.008328 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009749 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.197123 Printed all double excitations greater than 0.006761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9303 % Double Excitation Contribution (+/-): 0.8785 % / 2.1912 % ||T1||/||T2|| : 5.6193 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 | | 0.429422 | | 2 3 | 2 1 | 97 | | 0.502196 | | 2 3 | 4 1 | 99 | | 0.205580 | | 3 2 | 1 1 | 65 | | 0.429482 | | 3 2 | 2 1 | 66 | | 0.502271 | | 3 2 | 4 1 | 68 | | 0.205610 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010517 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015872 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.021288 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.015213 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.020903 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.010559 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.011450 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009678 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.023814 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014925 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.018148 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.019414 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015672 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.013417 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.016143 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.017864 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.007662 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.008826 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007715 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.009109 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.010010 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.011661 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.012160 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017009 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.023131 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.017432 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023367 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.010795 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.013233 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007868 | | 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | -0.007328 | | 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.007467 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.009764 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.010652 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.011714 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.012797 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.007020 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007369 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008413 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009039 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010358 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009676 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014923 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.019411 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.013415 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017861 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.008825 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009107 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.009296 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.010298 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.007625 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.012005 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.013598 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.007246 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.008763 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.010084 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.010009 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.011660 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.013231 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007866 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.009765 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.010654 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.011716 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.012799 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.007021 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.007370 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.008414 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009040 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010360 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.011782 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015132 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.018659 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.020604 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008530 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.015354 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.016918 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.019759 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.007192 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.008493 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.008761 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.010602 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010516 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015870 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.021285 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.015211 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.020900 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.010557 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.011449 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.023811 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.011780 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015130 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.020601 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.015352 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.019756 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.008492 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.009298 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.010300 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.007626 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.012007 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.013600 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.007247 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.008764 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.010086 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.008475 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.008884 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.010600 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.012158 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017007 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.023127 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.017429 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023363 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.010794 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.018145 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.018656 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.015670 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008529 | | 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | -0.007327 | | 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.007466 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.008474 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.016141 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.016916 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.008883 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.007661 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.007191 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007714 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.008760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.196906 Printed all double excitations greater than 0.007008 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= 0.396288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321676 8.753243 2 0.325374 8.853884 3 0.396293 10.783682 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.971109622338517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2668 % Double Excitation Contribution (+/-): 0.6673 % / 2.0658 % ||T1||/||T2|| : 5.9655 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 | | 0.529022 | | 2 3 | 2 1 | 97 | | -0.380298 | | 3 2 | 1 1 | 65 | | 0.529024 | | 3 2 | 2 1 | 66 | | -0.380299 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.006715 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012428 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018603 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.024870 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.018615 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024969 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.011750 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013969 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006760 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008234 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011308 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008664 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016898 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.017806 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.022227 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.012691 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.016423 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018325 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021216 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.008029 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.009406 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009323 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011151 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007333 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.008571 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.008167 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012775 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.016749 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.013389 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017343 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.007403 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009974 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.007140 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.007610 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.010398 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.011477 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.007390 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.007953 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.013205 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.014719 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.006923 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.007889 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009195 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010500 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.010690 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.012344 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011308 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016898 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.022227 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.016423 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021216 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.009406 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011151 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.006970 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.008459 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.009746 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006738 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007719 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007333 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.008571 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009974 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.006939 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007478 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.007140 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.007610 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.010398 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.011477 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.007390 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.007953 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.013205 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.014719 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.006923 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.007889 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009195 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010500 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.010690 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.012344 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007027 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011429 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.009536 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.014589 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.007242 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.011986 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012294 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014644 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006669 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.008025 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006939 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007478 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.006715 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012428 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018603 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.024870 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.018615 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024969 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.011750 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013969 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008663 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007027 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011429 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014589 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011986 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014644 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.006970 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.008459 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.009746 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006738 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007719 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006760 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008234 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.008025 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008167 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012775 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.016749 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.013389 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017343 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.007403 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.017806 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.009536 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.012690 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.007242 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018325 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012294 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.008029 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009323 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.197248 Printed all double excitations greater than 0.006613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1434 % Double Excitation Contribution (+/-): 0.7033 % / 2.1533 % ||T1||/||T2|| : 5.8315 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 | | 0.542293 | | 2 3 | 2 1 | 97 | | -0.373894 | | 3 2 | 1 1 | 65 | | -0.542293 | | 3 2 | 2 1 | 66 | | 0.373892 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.006892 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.013324 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.019562 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.025848 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.019338 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.025773 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.012090 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014380 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.006950 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008460 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.011685 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.009257 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017450 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.018762 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.022920 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.013370 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.016912 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.019243 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021791 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.008328 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.009633 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009749 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011417 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.007211 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.008419 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.009118 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.013389 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.017023 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.013553 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.017309 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.007311 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009901 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.007351 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.007828 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.010696 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.011815 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.007600 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.008166 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.013579 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.015123 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.007104 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.008108 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009429 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010765 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.010965 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.012655 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011685 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017450 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.022920 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.016912 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021791 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.009633 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011417 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.006878 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.008348 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.009604 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007596 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007211 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.008419 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009901 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.007100 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007182 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.007351 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.007828 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.010696 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.011815 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.007600 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.008166 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013579 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.015123 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.007104 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.008108 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009429 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010765 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.010965 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.012655 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.007007 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.011444 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.009803 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.014482 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007480 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.011968 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.012629 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014443 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006828 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007887 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | -0.007100 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007182 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.006892 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.013324 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019562 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.025848 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.019338 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025773 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.012090 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014380 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009256 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007007 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011444 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014483 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011968 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014443 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.006878 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.008348 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.009604 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007596 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006950 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008460 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007887 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.009118 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.013389 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.017023 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.013553 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017309 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.007311 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.018762 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.009803 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.013370 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.007480 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.019243 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012629 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.008328 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009749 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.197123 Printed all double excitations greater than 0.006761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9322 % Double Excitation Contribution (+/-): 0.8779 % / 2.1898 % ||T1||/||T2|| : 5.6211 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 | | 0.429439 | | 2 3 | 2 1 | 97 | | 0.502186 | | 2 3 | 4 1 | 99 | | 0.205595 | | 3 2 | 1 1 | 65 | | 0.429498 | | 3 2 | 2 1 | 66 | | 0.502261 | | 3 2 | 4 1 | 68 | | 0.205625 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010510 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015865 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.021277 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.015205 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.020898 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.010557 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.011449 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009670 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.023800 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014916 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.018140 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.019403 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015666 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.013410 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.016141 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.017858 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.007661 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.008825 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007715 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.009107 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.010008 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.011660 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.012155 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017001 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.023121 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.017424 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023360 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.010793 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.013230 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007866 | | 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | -0.007328 | | 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.007469 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.009758 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.010647 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.011709 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.012793 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.007018 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007367 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008411 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009038 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010356 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009669 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014914 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.019400 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.013408 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017855 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.008824 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009105 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.009291 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.010294 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.007622 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.012002 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.013594 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.007244 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.008760 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.010082 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.010007 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.011658 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.013228 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007865 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.009760 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.010648 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.011711 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.012794 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.007019 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.007368 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.008412 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009039 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010358 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.011776 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015123 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.018650 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.020597 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008524 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.015347 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.016912 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.019755 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.007190 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.008491 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.008758 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.010600 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010509 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015863 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.021274 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.015203 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.020895 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.010556 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.011448 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.023797 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.011774 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015121 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.020594 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.015345 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.019752 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.008490 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.009292 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.010295 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.007623 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.012003 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.013596 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.007245 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.008762 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.010083 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.008475 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.008884 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.010599 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.012154 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.016998 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.023117 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.017421 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023357 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.010792 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.018138 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.018647 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.015664 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008523 | | 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | -0.007326 | | 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.007468 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.008474 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.016138 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.016910 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.008883 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.007660 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.007189 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007714 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.008756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.196908 Printed all double excitations greater than 0.007006 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= 0.325374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321693 8.753723 2 0.325405 8.854708 Converged root to diff. -0.000030 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.041998128823295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3378 % Double Excitation Contribution (+/-): 0.6486 % / 2.0135 % ||T1||/||T2|| : 6.0468 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 | | 0.529193 | | 2 3 | 2 1 | 97 | | -0.380418 | | 3 2 | 1 1 | 65 | | 0.529193 | | 3 2 | 2 1 | 66 | | -0.380417 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.006691 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012088 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018178 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.024421 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.018305 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024733 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.011699 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013909 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006747 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008230 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010919 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008390 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016415 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.017342 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.021726 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.012385 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.016077 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018060 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020960 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.007978 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.009357 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009262 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011089 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006599 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007297 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.008536 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007948 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012511 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.016475 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.013197 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017195 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.007376 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009932 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.006925 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.007416 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.010134 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.011218 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.007237 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.007810 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.012966 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.014492 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.006830 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.007797 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009112 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010419 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.010634 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.012291 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010919 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016415 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.021726 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.016077 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020960 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.009357 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011089 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.006825 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.008320 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.009612 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006684 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007666 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007297 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.008536 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009932 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.006857 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007437 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.006925 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.007416 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.010134 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.011218 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.007237 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.007810 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.012966 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.014492 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.006830 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.007797 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009112 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010419 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.010634 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.012291 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.006783 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011139 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.009309 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.014294 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.007096 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.011778 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012132 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014488 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006629 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007984 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006857 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007437 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.006691 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006599 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012088 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018178 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.024421 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.018305 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024733 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.011699 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013909 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008390 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.006783 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011139 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014294 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011778 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014488 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.006825 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.008320 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.009612 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006684 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007666 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006747 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008230 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007984 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.007948 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012512 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.016475 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.013197 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017195 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.007376 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.017342 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.009309 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.012385 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.007096 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018060 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012132 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.007978 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009262 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.197320 Printed all double excitations greater than 0.006526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2160 % Double Excitation Contribution (+/-): 0.6834 % / 2.1006 % ||T1||/||T2|| : 5.9093 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 | | 0.542615 | | 2 3 | 2 1 | 97 | | -0.373931 | | 3 2 | 1 1 | 65 | | -0.542616 | | 3 2 | 2 1 | 66 | | 0.373932 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.006870 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.013022 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.019152 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.025395 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.019028 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.025535 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.012041 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014323 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.006939 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008460 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.011293 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.008971 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016965 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.018282 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.022414 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.013055 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.016562 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018971 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021532 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.008277 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.009585 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009689 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011357 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006736 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.007174 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.008383 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008956 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.013155 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.016756 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.013368 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.017160 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.007283 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009860 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.007129 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.007628 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.010422 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.011549 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.007442 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.008019 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.013334 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.014890 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.007009 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.008014 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009345 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010684 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.010910 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.012602 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011293 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016965 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.022414 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.016562 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021532 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.009585 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011357 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.006730 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.008206 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.009467 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007543 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007174 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.008383 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009860 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.007029 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007142 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.007129 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.007628 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.010422 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.011549 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.007442 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.008019 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013334 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.014890 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.007009 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.008014 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009345 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010684 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.010911 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.012602 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.006770 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.011167 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.009569 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.014194 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007335 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.011768 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.012464 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014288 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006785 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007846 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | -0.007029 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007142 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.006870 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006736 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.013022 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019152 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.025395 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.019028 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025535 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.012041 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014323 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008971 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.006770 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011167 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014194 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011768 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014288 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.006730 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.008206 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.009467 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007543 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006939 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008460 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007846 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008956 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.013155 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.016756 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.013368 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017160 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.007283 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.018282 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.009569 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.013055 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.007335 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018971 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012464 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.008277 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009688 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.197196 Printed all double excitations greater than 0.006674 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321689 8.753606 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.045713543825499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3408 % Double Excitation Contribution (+/-): 0.6478 % / 2.0114 % ||T1||/||T2|| : 6.0503 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 | | 0.529209 | | 2 3 | 2 1 | 97 | | -0.380419 | | 3 2 | 1 1 | 65 | | 0.529208 | | 3 2 | 2 1 | 66 | | -0.380419 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.006689 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012072 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018154 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.024393 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.018289 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024722 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.011696 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013906 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006746 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008230 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010904 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008377 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016396 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.017318 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.021703 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.012371 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.016064 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018047 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020948 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.007974 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.009353 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009259 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011087 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006600 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007296 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.008535 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007942 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012502 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.016464 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.013189 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017192 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.007375 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009932 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.006917 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.007408 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.010120 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.011204 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.007228 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.007802 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.012955 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.014480 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.006825 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.007790 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009107 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010413 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.010630 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.012286 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010904 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016396 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.021703 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.016064 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020948 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.009353 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011087 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.006820 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.008316 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.009607 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006682 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007664 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007296 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.008535 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009932 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.006857 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007439 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.006917 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.007408 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.010120 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.011204 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.007228 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.007802 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.012955 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.014480 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.006825 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.007790 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009107 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010413 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.010630 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.012286 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.006778 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011131 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.009298 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.014285 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.007089 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.011772 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012126 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014484 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006627 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007984 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006857 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007439 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.006689 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006600 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012072 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018154 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.024393 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.018289 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024722 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.011696 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013906 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008377 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.006778 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011131 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014285 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011772 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014484 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.006820 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.008316 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.009607 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006682 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007664 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006746 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008230 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007984 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.007942 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012502 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.016464 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.013189 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017192 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.007375 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.017318 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.009298 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.012371 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.007089 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018047 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012126 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.007974 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009259 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.197323 Printed all double excitations greater than 0.006523 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9848941273 Total MP2 energy: -107.3563534566 Total CC2 energy: -107.3603494304 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2338642 | 6.36377 | 51327.258 | 92.15 | | ^1A1 | 2 | 0.2951756 | 8.03214 | 64783.547 | 92.50 | | ^1A1 | 3 | 0.3013239 | 8.19944 | 66132.944 | 91.47 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2330435 | 6.34144 | 51147.138 | 96.84 | | ^3A1 | 2 | 0.2900194 | 7.89183 | 63651.911 | 97.47 | | ^3A1 | 3 | 0.2937023 | 7.99205 | 64460.207 | 97.32 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2295810 | 6.24722 | 50387.195 | 92.13 | | ^1B1 | 2 | 0.3007037 | 8.18256 | 65996.823 | 92.21 | | ^1B1 | 3 | 0.3098880 | 8.43248 | 68012.547 | 92.29 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2290696 | 6.23330 | 50274.965 | 97.15 | | ^3B1 | 2 | 0.2997072 | 8.15545 | 65778.124 | 96.97 | | ^3B1 | 3 | 0.3079448 | 8.37960 | 67586.066 | 97.16 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2295810 | 6.24722 | 50387.195 | 92.13 | | ^1B2 | 2 | 0.3007037 | 8.18256 | 65996.823 | 92.21 | | ^1B2 | 3 | 0.3098880 | 8.43248 | 68012.547 | 92.29 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2290696 | 6.23330 | 50274.965 | 97.15 | | ^3B2 | 2 | 0.2997072 | 8.15545 | 65778.124 | 96.97 | | ^3B2 | 3 | 0.3079448 | 8.37960 | 67586.066 | 97.16 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2951758 | 8.03214 | 64783.602 | 92.22 | | ^1A2 | 2 | 0.2963792 | 8.06489 | 65047.711 | 92.45 | | ^1A2 | 3 | 0.3614423 | 9.83534 | 79327.410 | 91.91 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2937000 | 7.99198 | 64459.689 | 97.32 | | ^3A2 | 2 | 0.2961163 | 8.05773 | 64990.007 | 97.19 | | ^3A2 | 3 | 0.3607829 | 9.81740 | 79182.702 | 96.98 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.1264852325 2 ^1A1 -107.0651738700 3 ^1A1 -107.0590255647 1 ^3A1 -107.1273059192 2 ^3A1 -107.0703299819 3 ^3A1 -107.0666471134 1 ^1B1 -107.1307684735 2 ^1B1 -107.0596457783 3 ^1B1 -107.0504614612 1 ^3B1 -107.1312798317 2 ^3B1 -107.0606422420 3 ^3B1 -107.0524046545 1 ^1B2 -107.1307684735 2 ^1B2 -107.0596457783 3 ^1B2 -107.0504614612 1 ^3B2 -107.1312798317 2 ^3B2 -107.0606422420 3 ^3B2 -107.0524046545 1 ^1A2 -107.0651736169 2 ^1A2 -107.0639702505 3 ^1A2 -106.9989071523 1 ^3A2 -107.0666494755 2 ^3A2 -107.0642331657 3 ^3A2 -106.9995664892 Total SCF energy: -106.9848941273 Total RSTAR energy: -107.3603494304 Total CCSD energy: -107.3567418858 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2743227 | 7.46470 | 60206.865 | 95.41 | | ^1A1 | 2 | 0.3255474 | 8.85859 | 71449.388 | 95.31 | | ^1A1 | 3 | 0.3415849 | 9.29500 | 74969.226 | 95.17 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2723196 | 7.41019 | 59767.253 | 98.36 | | ^3A1 | 2 | 0.3160146 | 8.59920 | 69357.190 | 98.63 | | ^3A1 | 3 | 0.3220788 | 8.76421 | 70688.135 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2632148 | 7.16244 | 57768.968 | 95.20 | | ^1B1 | 2 | 0.3383839 | 9.20789 | 74266.675 | 95.45 | | ^1B1 | 3 | 0.3436782 | 9.35196 | 75428.637 | 95.35 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2605708 | 7.09049 | 57188.675 | 98.42 | | ^3B1 | 2 | 0.3360219 | 9.14362 | 73748.275 | 98.45 | | ^3B1 | 3 | 0.3402654 | 9.25909 | 74679.623 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2632148 | 7.16244 | 57768.968 | 95.20 | | ^1B2 | 2 | 0.3383839 | 9.20789 | 74266.675 | 95.45 | | ^1B2 | 3 | 0.3436782 | 9.35196 | 75428.637 | 95.35 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2605708 | 7.09049 | 57188.675 | 98.42 | | ^3B2 | 2 | 0.3360219 | 9.14362 | 73748.275 | 98.45 | | ^3B2 | 3 | 0.3402654 | 9.25909 | 74679.623 | 98.46 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3255484 | 8.85862 | 71449.623 | 95.17 | | ^1A2 | 2 | 0.3268343 | 8.89361 | 71731.840 | 95.40 | | ^1A2 | 3 | 0.3988051 | 10.85204 | 87527.591 | 95.32 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3220781 | 8.76419 | 70687.973 | 98.53 | | ^3A2 | 2 | 0.3263798 | 8.88125 | 71632.094 | 98.46 | | ^3A2 | 3 | 0.3977382 | 10.82301 | 87293.451 | 98.43 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0824192225 2 ^1A1 -107.0311945192 3 ^1A1 -107.0151569546 1 ^3A1 -107.0844222399 2 ^3A1 -107.0407272718 3 ^3A1 -107.0346630433 1 ^1B1 -107.0935270999 2 ^1B1 -107.0183580138 3 ^1B1 -107.0130637247 1 ^3B1 -107.0961711088 2 ^3B1 -107.0207200172 3 ^3B1 -107.0164764835 1 ^1B2 -107.0935270999 2 ^1B2 -107.0183580138 3 ^1B2 -107.0130637247 1 ^3B2 -107.0961711088 2 ^3B2 -107.0207200172 3 ^3B2 -107.0164764835 1 ^1A2 -107.0311934447 2 ^1A2 -107.0299075712 3 ^1A2 -106.9579368326 1 ^3A2 -107.0346637802 2 ^3A2 -107.0303620474 3 ^3A2 -106.9590036557 Total SCF energy: -106.9848941273 Total RSTAR energy: -107.3567418858 Total CC3 energy: -107.3674026541 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2694815 | 7.33297 | 59144.357 | 91.27 | | ^1A1 | 2 | 0.3243232 | 8.82528 | 71180.723 | 92.09 | | ^1A1 | 3 | 0.3375246 | 9.18451 | 74078.086 | 90.79 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2680026 | 7.29272 | 58819.777 | 96.53 | | ^3A1 | 2 | 0.3165961 | 8.61502 | 69484.808 | 97.52 | | ^3A1 | 3 | 0.3216870 | 8.75355 | 70602.140 | 97.34 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2605251 | 7.08925 | 57178.650 | 91.48 | | ^1B1 | 2 | 0.3351502 | 9.11990 | 73556.959 | 91.62 | | ^1B1 | 3 | 0.3422059 | 9.31190 | 75105.506 | 91.79 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2588022 | 7.04237 | 56800.526 | 96.99 | | ^3B1 | 2 | 0.3334200 | 9.07282 | 73177.237 | 96.89 | | ^3B1 | 3 | 0.3393386 | 9.23387 | 74476.217 | 97.09 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2605251 | 7.08925 | 57178.650 | 91.48 | | ^1B2 | 2 | 0.3351502 | 9.11990 | 73556.959 | 91.62 | | ^1B2 | 3 | 0.3422059 | 9.31190 | 75105.506 | 91.79 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2588022 | 7.04237 | 56800.526 | 96.99 | | ^3B2 | 2 | 0.3334200 | 9.07282 | 73177.237 | 96.89 | | ^3B2 | 3 | 0.3393386 | 9.23387 | 74476.217 | 97.09 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3243244 | 8.82531 | 71180.970 | 91.80 | | ^1A2 | 2 | 0.3256703 | 8.86194 | 71476.375 | 92.00 | | ^1A2 | 3 | 0.3971106 | 10.80593 | 87155.703 | 91.57 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3216891 | 8.75361 | 70602.598 | 97.34 | | ^3A2 | 2 | 0.3254045 | 8.85471 | 71418.038 | 97.22 | | ^3A2 | 3 | 0.3962930 | 10.78368 | 86976.266 | 96.93 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0979211317 2 ^1A1 -107.0430794157 3 ^1A1 -107.0298780567 1 ^3A1 -107.0994000285 2 ^3A1 -107.0508065688 3 ^3A1 -107.0457156309 1 ^1B1 -107.1068775511 2 ^1B1 -107.0322524842 3 ^1B1 -107.0251967870 1 ^3B1 -107.1086004132 2 ^3B1 -107.0339826285 3 ^3B1 -107.0280640370 1 ^1B2 -107.1068775511 2 ^1B2 -107.0322524842 3 ^1B2 -107.0251967870 1 ^3B2 -107.1086004132 2 ^3B2 -107.0339826285 3 ^3B2 -107.0280640370 1 ^1A2 -107.0430782876 2 ^1A2 -107.0417323234 3 ^1A2 -106.9702920461 1 ^3A2 -107.0457135438 2 ^3A2 -107.0419981288 3 ^3A2 -106.9711096223 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 54284.107 17100.969 Date and time (Linux) : Thu Jan 23 03:09:19 2020 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 15 hours 4 minutes 52 seconds Total wall time used in DALTON: 4 hours 45 minutes 4 seconds Date and time (Linux) : Thu Jan 23 03:09:19 2020 Host name : nazare087.cluster