************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Thu Jan 23 07:32:09 2020 Host name : nazare066.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 3.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.80909068 Isotope 1 3 : 0.00000000 0.00000000 -2.19090932 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 12.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.1909093222 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8090906778 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.587532 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.913317 0.000000 1.000000 0.000000 IC 12.913317 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 39136.27 MHz ( 1.305445 cm-1) @ Nuclear repulsion energy : 9.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 F s 71 32 F s 72 33 F s 73 34 F s 74 35 F s 75 36 F pz 78 37 F pz 81 38 F pz 84 39 F pz 87 40 F dxx 88 41 F dyy 91 42 F dzz 93 43 F dxx 94 44 F dyy 97 45 F dzz 99 46 F dxx 100 47 F dyy 103 48 F dzz 105 49 F fxxz 108 50 F fyyz 113 51 F fzzz 115 52 F fxxz 118 53 F fyyz 123 54 F fzzz 125 55 F g500 126 56 F g500 129 57 F g500 131 58 F g500 136 59 F g500 138 60 F g500 140 Symmetry B1 ( 2) 61 Li px 6 62 Li px 9 63 Li px 12 64 Li px 15 65 Li dxz 20 66 Li dxz 26 67 Li dxz 32 68 Li fxxx 36 69 Li fxyy 39 70 Li fxzz 41 71 Li fxxx 46 72 Li fxyy 49 73 Li fxzz 51 74 Li g500 58 75 Li g500 63 76 Li g500 65 77 F px 76 78 F px 79 79 F px 82 80 F px 85 81 F dxz 90 82 F dxz 96 83 F dxz 102 84 F fxxx 106 85 F fxyy 109 86 F fxzz 111 87 F fxxx 116 88 F fxyy 119 89 F fxzz 121 90 F g500 128 91 F g500 133 92 F g500 135 Symmetry B2 ( 3) 93 Li py 7 94 Li py 10 95 Li py 13 96 Li py 16 97 Li dyz 22 98 Li dyz 28 99 Li dyz 34 100 Li fxxy 37 101 Li fyyy 42 102 Li fyzz 44 103 Li fxxy 47 104 Li fyyy 52 105 Li fyzz 54 106 Li g500 60 107 Li g500 67 108 Li g500 69 109 F py 77 110 F py 80 111 F py 83 112 F py 86 113 F dyz 92 114 F dyz 98 115 F dyz 104 116 F fxxy 107 117 F fyyy 112 118 F fyzz 114 119 F fxxy 117 120 F fyyy 122 121 F fyzz 124 122 F g500 130 123 F g500 137 124 F g500 139 Symmetry A2 ( 4) 125 Li dxy 19 126 Li dxy 25 127 Li dxy 31 128 Li fxyz 40 129 Li fxyz 50 130 Li g500 57 131 Li g500 62 132 Li g500 64 133 F dxy 89 134 F dxy 95 135 F dxy 101 136 F fxyz 110 137 F fxyz 120 138 F g500 127 139 F g500 132 140 F g500 134 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.70908813 1.80232214 6.01189955 Time used in DERHAM is 0.11 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.12 seconds Total CPU time used in HERMIT: 4.41 seconds Total wall time used in HERMIT: 1.12 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383097 -2.496950 -1.598498 -0.721150 -0.182008 -0.107498 Huckel EWMO eigenvalues for symmetry : 2 -0.735913 -0.124087 Huckel EWMO eigenvalues for symmetry : 3 -0.735913 -0.124087 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 23 07:32:10 2020 Host name : nazare066.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 1.16 seconds WALL time used in FORMSUP is 0.58 seconds @ 1 -106.882237873 1.83D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.974855 @ MULPOP Li 0.89; F -0.89; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.964720007 9.21D-01 -8.25D-02 4 1 1 0 Virial theorem: -V/T = 2.015238 @ MULPOP Li 0.57; F -0.57; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.989774630 7.70D-02 -2.51D-02 4 1 1 0 Virial theorem: -V/T = 2.000764 @ MULPOP Li 0.57; F -0.57; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.990500254 2.37D-02 -7.26D-04 4 1 1 0 Virial theorem: -V/T = 2.000089 @ MULPOP Li 0.55; F -0.55; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -106.990573460 3.90D-03 -7.32D-05 4 1 1 0 Virial theorem: -V/T = 2.000289 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 6 -106.990577751 7.60D-04 -4.29D-06 4 1 1 0 Virial theorem: -V/T = 2.000285 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 7 -106.990577916 1.55D-04 -1.66D-07 4 1 1 0 Virial theorem: -V/T = 2.000285 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 8 -106.990577919 3.99D-05 -3.12D-09 4 1 1 0 Virial theorem: -V/T = 2.000287 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 9 -106.990577920 6.64D-06 -2.44D-10 4 1 1 0 Virial theorem: -V/T = 2.000287 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 10 -106.990577920 1.19D-06 -9.19D-12 4 1 1 0 Virial theorem: -V/T = 2.000287 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 11 -106.990577920 3.27D-07 -6.54D-13 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.990577919679 3.27D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.10888262 -2.43544249 -1.37461898 -0.49633416 -0.00857571 0.05050972 0.05348308 0.13374666 0.16612896 0.18120260 0.22541450 0.34272392 0.41804052 0.45427312 0.47930424 0.50566272 0.62796659 0.70851891 0.79321090 0.86161916 0.99122532 1.14845251 1.22174642 1.23782361 2 B1 -0.47280643 0.03124390 0.10519977 0.20035862 0.28636234 0.45872954 0.48558740 0.59121945 0.65509364 0.92139662 1.02171909 1.24202783 1.34511747 1.35423469 1.45799147 1.50563337 1.96007183 2.45117800 2.85193585 4.29120384 4.74384089 3 B2 -0.47280643 0.03124390 0.10519977 0.20035862 0.28636234 0.45872954 0.48558740 0.59121945 0.65509364 0.92139662 1.02171909 1.24202783 1.34511747 1.35423469 1.45799147 1.50563337 1.96007183 2.45117800 2.85193585 4.29120384 4.74384089 4 A2 0.16612896 0.45427312 0.50566272 0.99122532 1.22174642 1.23782361 1.33882715 1.97254838 2.13768780 4.83915208 5.73271510 12.13576669 12.13855280 15.21099717 15.52146912 31.74980634 E(LUMO) : -0.00857571 au (symmetry 1) - E(HOMO) : -0.47280643 au (symmetry 3) ------------------------------------------ gap : 0.46423072 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.485 0.913 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.990577919679 @ Nuclear repulsion: 9.000000000000 @ Electronic energy: -115.990577919679 @ Final gradient norm: 0.000000326972 Date and time (Linux) : Thu Jan 23 07:32:11 2020 Host name : nazare066.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 23Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s -0.0000 1.0041 0.0356 0.0128 0.0056 -0.0238 0.0565 2 Li :s 0.0000 0.0152 -0.0473 -0.1386 0.1219 0.0713 0.0124 3 Li :s 0.0002 0.0312 -0.0577 -0.2643 8.1182 -12.5821 34.6616 4 Li :s 0.0001 -0.0021 -0.0295 0.1823 -14.3817 22.8792 -61.6416 5 Li :s -0.0000 0.0002 0.0011 -0.0065 2.2313 -2.0347 6.4744 6 Li :pz 0.0000 -0.0243 -0.0239 -0.0709 -0.0252 -0.0229 0.0252 7 Li :pz 0.0002 0.0392 -0.0260 -0.0909 -0.1382 0.4075 0.1108 8 Li :pz -0.0000 0.0034 -0.0037 0.0226 -0.0611 -1.2493 0.0849 9 Li :pz 0.0000 -0.0008 0.0005 0.0014 -0.4100 1.4437 0.3457 10 Li :dxx 0.0000 -0.0007 0.0029 0.0061 -0.0279 0.0654 -0.0385 11 Li :dyy 0.0000 -0.0007 0.0029 0.0061 -0.0279 0.0654 -0.0385 12 Li :dzz -0.0000 -0.0031 -0.0065 -0.0132 0.0037 -0.0463 -0.1270 13 Li :dxx -0.0001 -0.0066 0.0128 0.0286 0.1346 -0.3239 0.2065 14 Li :dyy -0.0001 -0.0066 0.0128 0.0286 0.1346 -0.3239 0.2065 15 Li :dzz 0.0002 -0.0088 0.0021 -0.0115 -0.0179 0.2600 0.6040 16 Li :dxx -0.0000 -0.0001 0.0048 -0.0250 1.5578 -2.4289 6.8107 17 Li :dyy -0.0000 -0.0001 0.0048 -0.0250 1.5578 -2.4289 6.8107 18 Li :dzz -0.0000 0.0002 0.0021 0.0007 1.6309 -2.6450 6.5982 19 Li :fxxz 0.0000 -0.0024 0.0011 0.0080 0.0017 -0.0170 -0.0009 20 Li :fyyz 0.0000 -0.0024 0.0011 0.0080 0.0017 -0.0170 -0.0009 21 Li :fzzz -0.0000 -0.0037 -0.0043 -0.0060 0.0010 -0.0127 0.0004 22 Li :fxxz -0.0000 -0.0036 0.0013 0.0001 -0.0025 0.0191 0.0025 23 Li :fyyz -0.0000 -0.0036 0.0013 0.0001 -0.0025 0.0191 0.0025 24 Li :fzzz 0.0000 -0.0034 -0.0006 0.0074 -0.0052 0.0449 0.0049 25 Li :g500 0.0000 0.0003 -0.0004 -0.0013 -0.0065 0.0179 -0.0015 26 Li :g500 0.0000 0.0005 -0.0008 -0.0025 -0.0131 0.0357 -0.0031 27 Li :g500 -0.0000 0.0008 -0.0001 0.0014 -0.0024 -0.0017 -0.0331 28 Li :g500 0.0000 0.0003 -0.0004 -0.0013 -0.0065 0.0179 -0.0015 29 Li :g500 -0.0000 0.0008 -0.0001 0.0014 -0.0024 -0.0017 -0.0331 30 Li :g500 -0.0000 0.0003 -0.0011 0.0005 0.0041 -0.0179 -0.0311 31 F :s 1.0018 -0.0004 0.0084 -0.0003 0.0003 -0.0028 -0.0000 32 F :s 0.0070 0.0217 -0.9384 0.0614 -0.0205 -0.0544 -0.0149 33 F :s 0.0001 -0.0007 -0.0088 0.0077 -0.0057 0.0345 0.0005 34 F :s -0.0025 -0.0002 0.0120 -0.0036 -0.0170 0.0743 0.0096 35 F :s -0.0036 0.0066 0.0330 0.0565 0.0818 -0.5322 -0.0597 36 F :pz -0.0020 -0.0135 0.0272 0.9239 0.0223 0.0113 -0.0237 37 F :pz 0.0010 0.0025 -0.0021 0.0017 -0.0069 0.0344 0.0039 38 F :pz 0.0009 -0.0087 0.0071 -0.0497 0.0309 -0.1574 -0.0151 39 F :pz 0.0006 0.0000 -0.0130 0.0372 -0.0284 0.1601 0.0163 46 F :dxx 0.0003 -0.0006 -0.0066 0.0045 -0.0066 0.0394 0.0025 47 F :dyy 0.0003 -0.0006 -0.0066 0.0045 -0.0066 0.0394 0.0025 48 F :dzz 0.0003 0.0016 -0.0098 -0.0019 -0.0063 0.0365 0.0028 52 F :fxxz -0.0000 0.0009 -0.0008 0.0049 -0.0030 0.0155 0.0018 53 F :fyyz -0.0000 0.0009 -0.0008 0.0049 -0.0030 0.0155 0.0018 54 F :fzzz -0.0000 0.0006 -0.0000 0.0062 -0.0032 0.0166 0.0014 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0522 -0.0000 0.0775 0.0369 -0.0520 -0.0353 0.0000 2 Li :s 0.0756 -0.0000 0.3178 0.1242 -0.0134 0.1799 0.0000 3 Li :s 27.9876 -0.0000 59.7736 -7.9580 -48.1886 -49.3013 0.0000 4 Li :s -49.1618 -0.0000-102.6458 11.3580 83.5234 88.5500 -0.0000 5 Li :s 3.7297 -0.0000 6.6253 -0.9129 -4.2760 -4.1599 0.0000 6 Li :pz -0.0145 0.0000 -0.0424 0.0137 -0.0894 -0.0054 -0.0000 7 Li :pz -0.1226 -0.0000 -0.7101 -3.1493 -0.4421 2.6573 0.0000 8 Li :pz -1.5964 -0.0000 1.2288 2.2498 1.5637 -1.0482 0.0000 9 Li :pz 0.8886 0.0000 -0.5087 -0.7715 -0.4993 0.2940 -0.0000 10 Li :dxx -0.1600 -0.4005 -0.0309 -0.2602 0.1309 -0.3792 0.8449 11 Li :dyy -0.1600 0.4005 -0.0309 -0.2602 0.1309 -0.3792 -0.8449 12 Li :dzz 0.1396 -0.0000 -0.1211 0.2766 -0.4411 0.4553 0.0000 13 Li :dxx 0.7600 1.7970 0.2200 1.3315 -0.7593 1.5321 -3.9076 14 Li :dyy 0.7600 -1.7970 0.2200 1.3315 -0.7593 1.5321 3.9076 15 Li :dzz -0.8427 -0.0000 0.6788 -2.4721 2.4761 -1.0382 0.0000 16 Li :dxx 5.2787 -0.9010 12.0292 -1.6696 -10.0228 -11.4366 0.8346 17 Li :dyy 5.2787 0.9010 12.0292 -1.6696 -10.0228 -11.4366 -0.8346 18 Li :dzz 6.1939 0.0000 11.7313 -0.2084 -10.8354 -10.7378 -0.0000 19 Li :fxxz -0.0061 -0.0151 0.0205 0.0757 0.0127 -0.0393 -0.0771 20 Li :fyyz -0.0061 0.0151 0.0205 0.0757 0.0127 -0.0393 0.0771 21 Li :fzzz -0.0358 -0.0000 0.0318 -0.0488 0.0643 0.0479 0.0000 22 Li :fxxz 0.1103 0.0466 -0.0761 0.1907 -0.1934 -0.2747 0.2930 23 Li :fyyz 0.1103 -0.0466 -0.0761 0.1907 -0.1934 -0.2747 -0.2930 24 Li :fzzz 0.0719 0.0000 -0.0828 -0.1372 -0.1757 0.2668 -0.0000 25 Li :g500 -0.0448 -0.1369 0.0079 -0.0878 0.0381 -0.1416 0.2947 26 Li :g500 -0.0896 0.0000 0.0157 -0.1757 0.0762 -0.2832 -0.0000 27 Li :g500 0.0268 -0.1365 -0.0238 0.0571 -0.1534 -0.0376 0.2899 28 Li :g500 -0.0448 0.1369 0.0079 -0.0878 0.0381 -0.1416 -0.2947 29 Li :g500 0.0268 0.1365 -0.0238 0.0571 -0.1534 -0.0376 -0.2899 30 Li :g500 0.0636 -0.0000 -0.0286 0.0952 -0.1829 0.1635 0.0000 31 F :s -0.0007 -0.0000 0.0033 0.0118 0.0029 -0.0197 0.0000 32 F :s 0.0597 -0.0000 -0.0033 -0.0827 0.1281 -0.1325 0.0000 33 F :s 0.0064 0.0000 -0.0415 -0.1777 -0.0144 0.2424 -0.0000 34 F :s -0.0879 -0.0000 -0.0508 -0.5921 0.1363 0.5525 0.0000 35 F :s 0.5351 0.0000 0.3332 4.2048 -0.5530 -4.7984 -0.0000 36 F :pz -0.0575 0.0000 0.0618 -0.0795 -0.1050 0.0623 -0.0000 37 F :pz 0.0142 -0.0000 -0.0460 -0.0663 -0.0203 -0.0136 0.0000 38 F :pz -0.0511 0.0000 0.2029 0.3317 0.0747 0.0434 0.0000 39 F :pz -0.2094 -0.0000 -0.0789 -1.3570 0.2485 1.1432 0.0000 43 F :dxx -0.0004 -0.0003 -0.0028 -0.0145 -0.0002 0.0183 -0.0000 44 F :dyy -0.0004 0.0003 -0.0028 -0.0145 -0.0002 0.0183 0.0000 45 F :dzz 0.0017 0.0000 -0.0034 -0.0102 -0.0030 0.0173 -0.0000 46 F :dxx -0.0193 -0.0022 -0.0358 -0.2382 0.0203 0.2726 -0.0040 47 F :dyy -0.0193 0.0022 -0.0358 -0.2382 0.0203 0.2726 0.0040 48 F :dzz 0.0074 0.0000 -0.0439 -0.1876 -0.0216 0.2580 -0.0000 52 F :fxxz 0.0050 -0.0003 -0.0195 -0.0350 -0.0069 -0.0028 -0.0007 53 F :fyyz 0.0050 0.0003 -0.0195 -0.0350 -0.0069 -0.0028 0.0007 54 F :fzzz 0.0036 -0.0000 -0.0204 -0.0375 -0.0052 -0.0033 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.0255 -0.0127 0.0614 -0.0193 0.1038 -0.0250 0.0000 2 Li :px -0.0493 -0.1652 -0.3306 0.1648 1.6456 -0.1477 -0.0000 3 Li :px -0.0335 0.5368 2.1059 -0.9289 -2.6648 0.1793 -0.0000 4 Li :px 0.0039 -1.2717 -1.2793 0.3631 0.9171 -0.0517 -0.0000 5 Li :dxz -0.0215 0.1110 -0.1904 -0.8604 0.3058 1.3138 0.0000 6 Li :dxz 0.0167 -0.4788 0.8104 3.8627 -1.5219 -6.0368 -0.0000 7 Li :dxz -0.0349 0.2496 -0.5482 -1.7902 0.4105 1.3761 0.0000 8 Li :fxxx 0.0013 0.0095 0.0302 -0.0047 -0.0766 0.0485 -0.0815 9 Li :fxyy 0.0013 0.0095 0.0302 -0.0047 -0.0766 0.0485 0.2444 10 Li :fxzz -0.0062 0.0114 0.0278 -0.0628 -0.0741 -0.1584 0.0000 11 Li :fxxx 0.0018 -0.0245 -0.0670 0.0106 0.1985 -0.1566 0.2627 12 Li :fxyy 0.0018 -0.0245 -0.0670 0.0106 0.1985 -0.1566 -0.7880 13 Li :fxzz -0.0036 -0.0234 -0.0609 0.1452 0.1856 0.6388 -0.0000 14 Li :g500 -0.0012 0.0372 -0.0628 -0.2934 0.1093 0.4615 -0.0072 15 Li :g500 -0.0012 0.0372 -0.0628 -0.2934 0.1093 0.4615 0.0217 16 Li :g500 -0.0038 0.0381 -0.0627 -0.2982 0.1097 0.4653 0.0000 17 F :px -0.9189 0.0574 -0.0885 0.1815 -0.1053 0.0352 0.0000 18 F :px 0.0062 0.0009 0.0007 0.0213 -0.0092 -0.0379 -0.0000 19 F :px 0.0103 -0.0032 -0.0019 -0.1197 0.0403 0.1497 0.0000 20 F :px -0.0541 0.0083 -0.0151 0.1095 -0.0625 -0.2566 -0.0000 23 F :dxz 0.0093 0.0034 -0.0013 -0.0269 -0.0117 -0.0017 0.0000 27 F :fxxx -0.0016 0.0002 0.0003 0.0136 -0.0046 -0.0166 0.0001 28 F :fxyy -0.0016 0.0002 0.0003 0.0136 -0.0046 -0.0166 -0.0004 29 F :fxzz -0.0031 0.0003 -0.0003 0.0147 -0.0027 -0.0071 -0.0000 Orbital 8 9 10 11 1 Li :px -0.0774 0.3316 0.0053 -0.0587 2 Li :px -0.6049 -0.2488 -0.9553 0.2138 3 Li :px -0.0380 2.3722 -0.0292 -0.0302 4 Li :px 0.0190 -0.6417 0.0146 -0.0002 5 Li :dxz 1.6020 0.0379 -0.9820 -2.8807 6 Li :dxz -7.4076 -0.4620 2.6453 11.1642 7 Li :dxz 1.0111 0.0772 -0.8733 -1.1248 8 Li :fxxx -0.0720 0.1663 0.0336 -0.0388 9 Li :fxyy -0.0720 0.1663 0.0336 -0.0388 10 Li :fxzz 0.2583 0.2240 -0.1464 0.2761 11 Li :fxxx 0.2301 -0.4609 0.0921 0.0186 12 Li :fxyy 0.2301 -0.4609 0.0921 0.0186 13 Li :fxzz -0.9095 -0.5999 -0.6015 0.1822 14 Li :g500 0.5389 0.0191 -0.3291 -0.9961 15 Li :g500 0.5389 0.0191 -0.3291 -0.9961 16 Li :g500 0.5454 0.0256 -0.4015 -0.9886 17 F :px 0.2977 0.0250 -0.3131 0.2813 18 F :px 0.2188 0.0359 0.8043 -0.5067 19 F :px -0.9210 -0.1416 -3.6389 2.2757 20 F :px 1.2635 0.1685 3.4723 -1.7991 23 F :dxz 0.0469 0.0162 -0.1066 0.0606 24 F :fxxx 0.0024 0.0000 0.0154 -0.0092 25 F :fxyy 0.0024 0.0000 0.0154 -0.0092 26 F :fxzz 0.0038 0.0009 0.0142 -0.0071 27 F :fxxx 0.0921 0.0138 0.3685 -0.2250 28 F :fxyy 0.0921 0.0138 0.3685 -0.2250 29 F :fxzz 0.0860 0.0119 0.3736 -0.2392 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.0255 -0.0127 0.0614 -0.0193 0.1038 -0.0250 0.0000 2 Li :py -0.0493 -0.1652 -0.3306 0.1648 1.6456 -0.1477 -0.0000 3 Li :py -0.0335 0.5368 2.1059 -0.9289 -2.6648 0.1793 -0.0000 4 Li :py 0.0039 -1.2717 -1.2793 0.3631 0.9171 -0.0517 -0.0000 5 Li :dyz -0.0215 0.1110 -0.1904 -0.8604 0.3058 1.3138 0.0000 6 Li :dyz 0.0167 -0.4788 0.8104 3.8627 -1.5219 -6.0368 -0.0000 7 Li :dyz -0.0349 0.2496 -0.5482 -1.7902 0.4105 1.3761 0.0000 8 Li :fxxy 0.0013 0.0095 0.0302 -0.0047 -0.0766 0.0485 0.2444 9 Li :fyyy 0.0013 0.0095 0.0302 -0.0047 -0.0766 0.0485 -0.0815 10 Li :fyzz -0.0062 0.0114 0.0278 -0.0628 -0.0741 -0.1584 0.0000 11 Li :fxxy 0.0018 -0.0245 -0.0670 0.0106 0.1985 -0.1566 -0.7880 12 Li :fyyy 0.0018 -0.0245 -0.0670 0.0106 0.1985 -0.1566 0.2627 13 Li :fyzz -0.0036 -0.0234 -0.0609 0.1452 0.1856 0.6388 0.0000 14 Li :g500 -0.0012 0.0372 -0.0628 -0.2934 0.1093 0.4615 0.0217 15 Li :g500 -0.0012 0.0372 -0.0628 -0.2934 0.1093 0.4615 -0.0072 16 Li :g500 -0.0038 0.0381 -0.0627 -0.2982 0.1097 0.4653 0.0000 17 F :py -0.9189 0.0574 -0.0885 0.1815 -0.1053 0.0352 0.0000 18 F :py 0.0062 0.0009 0.0007 0.0213 -0.0092 -0.0379 -0.0000 19 F :py 0.0103 -0.0032 -0.0019 -0.1197 0.0403 0.1497 0.0000 20 F :py -0.0541 0.0083 -0.0151 0.1095 -0.0625 -0.2566 -0.0000 23 F :dyz 0.0093 0.0034 -0.0013 -0.0269 -0.0117 -0.0017 0.0000 27 F :fxxy -0.0016 0.0002 0.0003 0.0136 -0.0046 -0.0166 -0.0004 28 F :fyyy -0.0016 0.0002 0.0003 0.0136 -0.0046 -0.0166 0.0001 29 F :fyzz -0.0031 0.0003 -0.0003 0.0147 -0.0027 -0.0071 -0.0000 Orbital 8 9 10 11 1 Li :py -0.0774 0.3316 0.0053 -0.0587 2 Li :py -0.6049 -0.2488 -0.9553 0.2138 3 Li :py -0.0380 2.3722 -0.0292 -0.0302 4 Li :py 0.0190 -0.6417 0.0146 -0.0002 5 Li :dyz 1.6020 0.0379 -0.9820 -2.8807 6 Li :dyz -7.4076 -0.4620 2.6453 11.1642 7 Li :dyz 1.0111 0.0772 -0.8733 -1.1248 8 Li :fxxy -0.0720 0.1663 0.0336 -0.0388 9 Li :fyyy -0.0720 0.1663 0.0336 -0.0388 10 Li :fyzz 0.2583 0.2240 -0.1464 0.2761 11 Li :fxxy 0.2301 -0.4609 0.0921 0.0186 12 Li :fyyy 0.2301 -0.4609 0.0921 0.0186 13 Li :fyzz -0.9095 -0.5999 -0.6015 0.1822 14 Li :g500 0.5389 0.0191 -0.3291 -0.9961 15 Li :g500 0.5389 0.0191 -0.3291 -0.9961 16 Li :g500 0.5454 0.0256 -0.4015 -0.9886 17 F :py 0.2977 0.0250 -0.3131 0.2813 18 F :py 0.2188 0.0359 0.8043 -0.5067 19 F :py -0.9210 -0.1416 -3.6389 2.2757 20 F :py 1.2635 0.1685 3.4723 -1.7991 23 F :dyz 0.0469 0.0162 -0.1066 0.0606 24 F :fxxy 0.0024 0.0000 0.0154 -0.0092 25 F :fyyy 0.0024 0.0000 0.0154 -0.0092 26 F :fyzz 0.0038 0.0009 0.0142 -0.0071 27 F :fxxy 0.0921 0.0138 0.3685 -0.2250 28 F :fyyy 0.0921 0.0138 0.3685 -0.2250 29 F :fyzz 0.0860 0.0119 0.3736 -0.2392 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.8011 -1.6898 0.7933 3.0941 0.0949 0.0000 -0.2413 2 Li :dxy -3.5939 7.8152 -3.7459 -11.5258 -0.3687 -0.0000 0.8925 3 Li :dxy 1.8019 -1.6691 0.7291 1.4465 0.0427 0.0000 -0.0953 4 Li :fxyz 0.0301 0.1541 0.3636 -0.1475 0.2059 0.0000 -1.5478 5 Li :fxyz -0.0931 -0.5859 -1.1373 0.0798 -0.1691 -0.0000 1.0234 6 Li :g500 0.2737 -0.5894 0.2754 1.0741 0.1431 -0.2887 -0.0766 7 Li :g500 0.2737 -0.5894 0.2754 1.0741 0.1431 0.2887 -0.0766 8 Li :g500 0.2730 -0.5799 0.3051 1.0885 -0.6126 0.0000 -0.1353 10 F :dxy 0.0005 0.0001 -0.0054 0.0010 -0.0016 -0.0000 -0.0118 11 F :dxy 0.0044 0.0080 -0.0076 0.0042 -0.0031 0.0000 -0.1056 13 F :fxyz 0.0007 0.0015 0.0085 -0.0003 -0.0328 0.0000 -0.0132 Orbital 8 9 10 1 Li :dxy -0.8196 -0.1168 0.1626 2 Li :dxy 9.9128 0.4447 -0.3551 3 Li :dxy -0.9578 -0.0302 0.0369 4 Li :fxyz 0.0088 -0.4853 0.2836 5 Li :fxyz -0.0083 0.0152 -0.1600 6 Li :g500 -1.0951 -0.0074 0.0194 7 Li :g500 -1.0951 -0.0074 0.0194 8 Li :g500 -1.0945 -0.4490 0.1228 9 F :dxy -0.0008 0.0010 -0.0314 10 F :dxy -0.0011 0.1288 -0.0285 11 F :dxy -0.0041 1.2823 -0.0156 12 F :fxyz 0.0009 -0.0000 -0.0927 13 F :fxyz -0.0076 0.0096 1.0521 14 F :g500 -0.0001 -0.0280 -0.0214 15 F :g500 -0.0001 -0.0280 -0.0214 16 F :g500 0.0002 -0.0273 -0.0225 Total CPU time used in SIRIUS : 2.58 seconds Total wall time used in SIRIUS : 0.94 seconds Date and time (Linux) : Thu Jan 23 07:32:11 2020 Host name : nazare066.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 : -107.3637443015871469 Iter. 1: Coupled cluster CC2 energy : -107.3635845606274160 Iter. 2: Coupled cluster CC2 energy : -107.3670736281614637 Iter. 3: Coupled cluster CC2 energy : -107.3683333812113574 Iter. 4: Coupled cluster CC2 energy : -107.3682036337244057 Iter. 5: Coupled cluster CC2 energy : -107.3681829573036453 Iter. 6: Coupled cluster CC2 energy : -107.3682221475409051 Iter. 7: Coupled cluster CC2 energy : -107.3682286199877467 Iter. 8: Coupled cluster CC2 energy : -107.3682258905088389 Iter. 9: Coupled cluster CC2 energy : -107.3682257275995795 Iter. 10: Coupled cluster CC2 energy : -107.3682255097951810 Iter. 11: Coupled cluster CC2 energy : -107.3682254071284916 Iter. 12: Coupled cluster CC2 energy : -107.3682254620125605 Iter. 13: Coupled cluster CC2 energy : -107.3682254739080122 Iter. 14: Coupled cluster CC2 energy : -107.3682254510682128 Iter. 15: Coupled cluster CC2 energy : -107.3682254505762046 CC2 energy converged to within 0.10D-07 is -107.368225450576 Final 2-norm of the CC vector function: 1.55096292D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9905779197 Total MP2 energy: -107.3637443016 Total CC2 energy: -107.3682254506 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87940 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.256 Start vector guessed from diagonal ... selected element no.225 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2183287687 5.9410280091 2 0.2699805914 7.3465456027 3 0.2750220891 7.4837317330 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.149896681880321 @@ 1 2 -107.098244859143648 @@ 1 3 -107.093203361467374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7369 % Double Excitation Contribution : 8.2631 % ||T1||/||T2|| : 3.3320 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 | | 0.829089 | | 1 1 | 2 4 | 170 | | 0.390956 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.058498 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.072737 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.063744 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.072737 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.063744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9286 Printed all single excitations greater than 0.191559 Printed all double excitations greater than 0.057491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0040 % Double Excitation Contribution : 7.9960 % ||T1||/||T2|| : 3.3921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | -0.569010 | | 2 2 | 2 1 | 226 | | 0.326678 | | 3 3 | 1 1 | 256 | | 0.569010 | | 3 3 | 2 1 | 257 | | -0.326678 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.063653 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.063653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.191837 Printed all double excitations greater than 0.056554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8839 % Double Excitation Contribution : 9.1161 % ||T1||/||T2|| : 3.1575 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 | | 0.591624 | | 2 2 | 2 1 | 226 | | -0.298763 | | 3 3 | 1 1 | 256 | | 0.591624 | | 3 3 | 2 1 | 257 | | -0.298763 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.065013 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.065013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.190666 Printed all double excitations greater than 0.060386 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.256 Start vector guessed from diagonal ... selected element no.225 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2173221166 5.9136356121 2 0.2657024158 7.2301305229 3 0.2688994925 7.3171274038 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.150903333978277 @@ 1 2 -107.102523034738113 @@ 1 3 -107.099325958093218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7271 % Double Excitation Contribution (+/-): 1.1906 % / 2.0823 % ||T1||/||T2|| : 5.4363 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 | | 0.844572 | | 1 1 | 2 4 | 170 | | 0.405282 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.036973 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.036973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.196700 Printed all double excitations greater than 0.036182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2551 % Double Excitation Contribution (+/-): 1.1050 % / 1.6399 % ||T1||/||T2|| : 5.9524 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 | | 0.564834 | | 2 2 | 2 1 | 226 | | -0.346594 | | 3 3 | 1 1 | 256 | | 0.564834 | | 3 3 | 2 1 | 257 | | -0.346594 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | 0.007518 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.008159 | | 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | -0.007767 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.008290 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.008633 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.008126 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.008499 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.009049 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.009765 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.010837 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.011290 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.006805 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.016142 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.017129 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.008809 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.009335 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.009266 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.009662 | | 2 1 2 1 | 1 15 1 4 | 225 183 | (-) 25383 | 0.006658 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.011694 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.012538 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007079 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007553 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.014247 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.015044 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008469 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008899 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (+) 25396 | 0.006746 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | -0.007116 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | 0.007518 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.008159 | | 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | -0.007767 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.008290 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.008633 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.008126 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.008499 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.009049 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.009765 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.010837 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.011290 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.006805 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.016142 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.017129 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.008809 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.009335 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.009266 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.009662 | | 3 1 3 1 | 1 15 1 4 | 256 183 | (-) 32823 | 0.006658 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.011694 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.012538 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007079 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007553 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.014247 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.015044 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.008469 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.008899 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (+) 32836 | 0.006746 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | -0.007116 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.011099 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.025948 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.013427 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.024091 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.016104 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012466 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.008176 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.007317 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.012007 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.006740 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.013964 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.008552 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.007603 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.024540 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.022189 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.009629 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.025085 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.022528 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.013632 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.011591 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.019294 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.020981 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.012706 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.014030 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.009575 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010799 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.007324 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.022189 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.009629 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.017981 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.015015 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.010397 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.010097 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.011044 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.012088 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.007370 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.025085 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.022528 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.015015 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.010397 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.009005 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.013632 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.011591 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.010097 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.019294 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.020981 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.011044 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.012088 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.012706 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.014030 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.007370 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.009575 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.010799 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.007324 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.011099 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.025948 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.013427 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.024091 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.016104 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.012466 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.008176 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.007317 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.012007 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.006740 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.013964 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.008552 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.007603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.197236 Printed all double excitations greater than 0.006627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1075 % Double Excitation Contribution (+/-): 0.8636 % / 2.0289 % ||T1||/||T2|| : 5.7941 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 | | 0.578172 | | 2 2 | 2 1 | 226 | | -0.338796 | | 3 3 | 1 1 | 256 | | -0.578172 | | 3 3 | 2 1 | 257 | | 0.338796 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | 0.007702 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.008414 | | 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | -0.007976 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.008325 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.009049 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.008244 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.008853 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.009263 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.010187 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.010985 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.011739 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.006873 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.016500 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.017716 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.008536 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.009286 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.009454 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.009965 | | 2 1 2 1 | 1 15 1 4 | 225 183 | (-) 25383 | 0.006856 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.011985 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.012910 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006915 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007468 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.014621 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.015463 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008300 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008759 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (+) 25396 | 0.006939 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | -0.007292 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.007702 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.008414 | | 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | 0.007976 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.008325 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.009049 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.008244 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.008853 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.009263 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.010187 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.010985 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.011739 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.006873 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.016500 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.017716 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.008536 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.009286 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.009454 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.009965 | | 3 1 3 1 | 1 15 1 4 | 256 183 | (-) 32823 | -0.006856 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.011985 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.012910 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006915 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007468 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.014621 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.015463 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008300 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.008759 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (+) 32836 | -0.006939 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.007292 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.011795 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.027132 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.013995 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.024865 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.016564 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012809 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.008378 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.007503 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.012184 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.013874 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.008404 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.007496 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.027511 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.009544 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.024631 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.022003 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.027838 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.011249 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.015147 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.020305 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021358 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.013421 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.014096 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.010307 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010665 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | 0.007149 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.007087 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.009544 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.024631 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.019562 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.009870 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.015976 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.010907 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.011363 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011679 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.006830 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.022003 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.027838 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.009870 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.015976 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.009161 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.011249 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.015147 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.010907 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.020305 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021358 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.011363 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.011679 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.013421 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.014096 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.006830 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.010307 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.010665 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | -0.007149 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.007087 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.011795 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.027132 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.013995 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.024865 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.016564 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.012809 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008378 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | 0.007503 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.012184 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.013874 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.008404 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.007496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.197086 Printed all double excitations greater than 0.006803 ******************************************************************************* -------------------------- 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 0.2062003235 5.6109962275 2 0.2830493176 7.7021637309 3 0.2871183914 7.8128888628 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.162025127057134 @@ 2 2 -107.085176133000985 @@ 2 3 -107.081107059152160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5903 % Double Excitation Contribution : 8.4097 % ||T1||/||T2|| : 3.3002 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 | | 0.827727 | | 1 2 | 2 1 | 126 | | 0.392400 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | 0.062028 | | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.083588 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.070569 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.072228 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.061973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9295 Printed all single excitations greater than 0.191406 Printed all double excitations greater than 0.057999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8654 % Double Excitation Contribution : 8.1346 % ||T1||/||T2|| : 3.3605 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 | | -0.801525 | | 2 1 | 2 4 | 95 | | 0.466256 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.057808 | | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.071976 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.061518 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.073465 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | 0.062058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.191693 Printed all double excitations greater than 0.057043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8336 % Double Excitation Contribution : 8.1664 % ||T1||/||T2|| : 3.3534 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 | | 0.539410 | | 1 2 | 3 1 | 127 | | 0.654807 | | 1 2 | 4 1 | 128 | | -0.302462 | | 1 2 | 7 1 | 131 | | 0.242319 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | -0.058249 | | 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | -0.067811 | | 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | -0.058711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.191660 Printed all double excitations greater than 0.057154 ******************************************************************************* -------------------------- 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 0.2058006994 5.6001219032 2 0.2821746651 7.6783632256 3 0.2850829037 7.7575004250 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.162424751133770 @@ 2 2 -107.086050785504469 @@ 2 3 -107.083142546847853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9089 % Double Excitation Contribution (+/-): 0.9880 % / 2.1031 % ||T1||/||T2|| : 5.5992 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 | | 0.845920 | | 1 2 | 2 1 | 126 | | 0.409115 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.041744 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.035964 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.036860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.196885 Printed all double excitations greater than 0.035163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8734 % Double Excitation Contribution (+/-): 1.0762 % / 2.0504 % ||T1||/||T2|| : 5.5663 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 | | -0.814597 | | 2 1 | 2 4 | 95 | | 0.483641 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.036501 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.036717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.196849 Printed all double excitations greater than 0.035365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9709 % Double Excitation Contribution (+/-): 0.9733 % / 2.0558 % ||T1||/||T2|| : 5.6580 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 | | -0.213663 | | 1 2 | 2 1 | 126 | | 0.546224 | | 1 2 | 3 1 | 127 | | 0.653062 | | 1 2 | 4 1 | 128 | | -0.323929 | | 1 2 | 7 1 | 131 | | 0.270634 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | -0.007262 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | 0.008926 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.013022 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.007179 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.009931 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | -0.007418 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | 0.007996 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.010788 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.010385 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | 0.008171 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | -0.008475 | | 2 1 1 1 | 7 16 1 4 | 7 184 | (-) 35875 | -0.008035 | | 2 1 1 1 | 17 16 1 4 | 17 184 | (-) 35885 | -0.007540 | | 2 1 1 1 | 23 16 2 4 | 54 184 | (-) 35922 | 0.007876 | | 2 1 1 1 | 25 16 2 4 | 56 184 | (-) 35924 | -0.008247 | | 2 1 1 1 | 26 16 2 4 | 57 184 | (-) 35925 | 0.010486 | | 2 1 1 1 | 27 16 2 4 | 58 184 | (-) 35926 | 0.010126 | | 2 1 1 1 | 30 16 2 4 | 61 184 | (-) 35929 | 0.017191 | | 2 1 1 1 | 2 16 3 4 | 64 184 | (-) 35932 | 0.008099 | | 2 1 1 1 | 3 16 3 4 | 65 184 | (-) 35933 | 0.007900 | | 2 1 1 1 | 4 16 3 4 | 66 184 | (-) 35934 | -0.011748 | | 2 1 1 1 | 6 16 3 4 | 68 184 | (-) 35936 | -0.014407 | | 2 1 1 1 | 14 16 4 4 | 107 184 | (-) 35975 | 0.013630 | | 2 1 1 1 | 15 16 4 4 | 108 184 | (-) 35976 | -0.017502 | | 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | 0.026331 | | 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | -0.013288 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.022574 | | 2 1 1 1 | 22 16 4 4 | 115 184 | (-) 35983 | -0.016436 | | 2 1 1 1 | 23 16 4 4 | 116 184 | (-) 35984 | 0.011577 | | 2 1 1 1 | 28 16 4 4 | 121 184 | (-) 35989 | -0.007353 | | 2 1 1 1 | 30 16 4 4 | 123 184 | (-) 35991 | 0.007344 | | 2 1 1 1 | 29 17 3 4 | 91 185 | (-) 36155 | -0.007504 | | 2 1 1 1 | 4 17 4 4 | 97 185 | (-) 36161 | -0.009592 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007298 | | 2 1 1 1 | 14 17 4 4 | 107 185 | (-) 36171 | -0.009120 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | 0.017164 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.021738 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.033057 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | -0.016856 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.027514 | | 2 1 1 1 | 9 18 1 4 | 9 186 | (-) 36269 | -0.019467 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.014077 | | 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | -0.007207 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | -0.008844 | | 2 1 1 1 | 17 18 1 4 | 17 186 | (-) 36277 | 0.008702 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | -0.013914 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | 0.015269 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | 0.017527 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.018957 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.026758 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.029176 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | 0.013394 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | -0.014494 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.022401 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.024163 | | 2 1 1 1 | 9 18 2 4 | 40 186 | (+) 36300 | 0.015940 | | 2 1 1 1 | 9 18 2 4 | 40 186 | (-) 36300 | -0.017160 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.011263 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.012170 | | 2 1 1 1 | 15 18 2 4 | 46 186 | (+) 36306 | 0.007492 | | 2 1 1 1 | 15 18 2 4 | 46 186 | (-) 36306 | -0.007944 | | 2 1 1 1 | 17 18 2 4 | 48 186 | (+) 36308 | -0.007312 | | 2 1 1 1 | 17 18 2 4 | 48 186 | (-) 36308 | 0.007753 | | 2 1 1 1 | 6 19 2 4 | 37 187 | (+) 36493 | 0.011184 | | 2 1 1 1 | 14 19 2 4 | 45 187 | (-) 36501 | -0.008831 | | 2 1 1 1 | 21 19 2 4 | 52 187 | (-) 36508 | 0.008302 | | 2 1 1 1 | 29 19 3 4 | 91 187 | (-) 36547 | -0.006998 | | 2 1 1 1 | 30 19 3 4 | 92 187 | (-) 36548 | 0.010257 | | 2 1 1 1 | 31 19 3 4 | 93 187 | (-) 36549 | -0.013033 | | 2 1 1 1 | 1 19 4 4 | 94 187 | (-) 36550 | 0.008742 | | 2 1 1 1 | 4 19 4 4 | 97 187 | (-) 36553 | -0.012682 | | 2 1 1 1 | 6 19 4 4 | 99 187 | (-) 36555 | 0.008124 | | 2 1 1 1 | 30 19 4 4 | 123 187 | (+) 36579 | -0.008366 | | 2 1 1 1 | 30 19 4 4 | 123 187 | (-) 36579 | 0.009096 | | 2 1 1 1 | 31 19 4 4 | 124 187 | (+) 36580 | 0.010189 | | 2 1 1 1 | 31 19 4 4 | 124 187 | (-) 36580 | -0.012914 | | 2 1 1 1 | 20 22 1 4 | 20 190 | (+) 37064 | -0.007678 | | 2 1 1 1 | 21 22 1 4 | 21 190 | (+) 37065 | -0.008869 | | 2 1 1 1 | 17 23 4 4 | 110 191 | (+) 37350 | 0.009725 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.009652 | | 2 1 1 1 | 26 23 4 4 | 119 191 | (-) 37359 | 0.007170 | | 2 1 1 1 | 2 24 1 4 | 2 192 | (-) 37438 | 0.008884 | | 2 1 1 1 | 6 24 1 4 | 6 192 | (-) 37442 | 0.007950 | | 2 1 1 1 | 8 24 1 4 | 8 192 | (-) 37444 | -0.007009 | | 2 1 1 1 | 4 25 1 4 | 4 193 | (+) 37636 | 0.009119 | | 2 1 1 1 | 5 25 1 4 | 5 193 | (+) 37637 | 0.012360 | | 2 1 1 1 | 16 29 3 4 | 78 197 | (+) 38494 | 0.015663 | | 2 1 1 1 | 17 29 3 4 | 79 197 | (+) 38495 | 0.019019 | | 2 1 1 1 | 18 29 3 4 | 80 197 | (+) 38496 | -0.007918 | | 2 1 1 1 | 6 32 1 4 | 6 200 | (+) 39010 | -0.007273 | | 2 1 1 1 | 7 32 1 4 | 7 200 | (+) 39011 | -0.008750 | | 2 1 1 1 | 15 35 2 4 | 46 203 | (+) 39638 | 0.007075 | | 2 1 1 1 | 16 35 2 4 | 47 203 | (+) 39639 | 0.008102 | | 2 1 1 1 | 27 39 4 4 | 120 207 | (+) 40496 | -0.013570 | | 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | -0.016474 | | 2 1 1 1 | 29 39 4 4 | 122 207 | (+) 40498 | 0.007842 | | 2 1 1 1 | 30 46 4 4 | 123 214 | (+) 41871 | -0.007750 | | 2 1 1 1 | 10 54 2 4 | 41 222 | (+) 43357 | -0.007737 | | 1 1 2 1 | 14 16 1 4 | 138 184 | (+) 36006 | -0.010908 | | 1 1 2 1 | 14 16 1 4 | 138 184 | (-) 36006 | 0.012424 | | 1 1 2 1 | 15 16 1 4 | 139 184 | (+) 36007 | 0.013985 | | 1 1 2 1 | 15 16 1 4 | 139 184 | (-) 36007 | -0.015112 | | 1 1 2 1 | 16 16 1 4 | 140 184 | (+) 36008 | -0.021071 | | 1 1 2 1 | 16 16 1 4 | 140 184 | (-) 36008 | 0.024316 | | 1 1 2 1 | 17 16 1 4 | 141 184 | (+) 36009 | 0.010385 | | 1 1 2 1 | 17 16 1 4 | 141 184 | (-) 36009 | -0.011222 | | 1 1 2 1 | 20 16 1 4 | 144 184 | (+) 36012 | -0.018295 | | 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | 0.020130 | | 1 1 2 1 | 22 16 1 4 | 146 184 | (+) 36014 | 0.013480 | | 1 1 2 1 | 22 16 1 4 | 146 184 | (-) 36014 | -0.014505 | | 1 1 2 1 | 23 16 1 4 | 147 184 | (+) 36015 | -0.009216 | | 1 1 2 1 | 23 16 1 4 | 147 184 | (-) 36015 | 0.010117 | | 1 1 2 1 | 20 17 1 4 | 144 185 | (-) 36208 | 0.009929 | | 1 1 2 1 | 22 17 1 4 | 146 185 | (-) 36210 | -0.009799 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.012268 | | 1 1 2 1 | 24 17 1 4 | 148 185 | (-) 36212 | 0.012822 | | 1 1 2 1 | 27 17 1 4 | 151 185 | (-) 36215 | 0.020453 | | 1 1 2 1 | 30 17 1 4 | 154 185 | (-) 36218 | 0.010563 | | 1 1 2 1 | 31 17 1 4 | 155 185 | (-) 36219 | 0.009014 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.014583 | | 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.017416 | | 1 1 2 1 | 44 17 1 4 | 168 185 | (-) 36232 | -0.008157 | | 1 1 2 1 | 1 19 1 4 | 125 187 | (+) 36581 | -0.007149 | | 1 1 2 1 | 1 19 1 4 | 125 187 | (-) 36581 | 0.007564 | | 1 1 2 1 | 4 19 1 4 | 128 187 | (+) 36584 | 0.010301 | | 1 1 2 1 | 4 19 1 4 | 128 187 | (-) 36584 | -0.011668 | | 1 1 2 1 | 6 19 1 4 | 130 187 | (-) 36586 | 0.007065 | | 1 1 2 1 | 43 23 1 4 | 167 191 | (-) 37407 | 0.008275 | | 1 1 2 1 | 47 23 1 4 | 171 191 | (-) 37411 | 0.008472 | | 1 1 2 1 | 49 23 1 4 | 173 191 | (-) 37413 | -0.007569 | | 1 1 2 1 | 28 33 1 4 | 152 201 | (+) 39352 | 0.007599 | | 1 1 2 1 | 29 33 1 4 | 153 201 | (+) 39353 | 0.009945 | | 1 1 2 1 | 12 36 1 4 | 136 204 | (+) 39924 | -0.010857 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.013489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196948 Printed all double excitations greater than 0.006962 ******************************************************************************* -------------------------- 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 0.2062003235 5.6109962275 2 0.2830493176 7.7021637309 3 0.2871183914 7.8128888628 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.162025127057163 @@ 3 2 -107.085176133000985 @@ 3 3 -107.081107059152174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5903 % Double Excitation Contribution : 8.4097 % ||T1||/||T2|| : 3.3002 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 | | 0.827727 | | 1 3 | 2 1 | 142 | | 0.392400 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.072228 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.061973 | | 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | 0.062028 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.083588 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.070569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9295 Printed all single excitations greater than 0.191406 Printed all double excitations greater than 0.057999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8654 % Double Excitation Contribution : 8.1346 % ||T1||/||T2|| : 3.3605 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 | | -0.801525 | | 3 1 | 2 4 | 95 | | 0.466256 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.057808 | | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.073465 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.062058 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.071976 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | 0.061518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.191693 Printed all double excitations greater than 0.057043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8336 % Double Excitation Contribution : 8.1664 % ||T1||/||T2|| : 3.3534 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 | | 0.539410 | | 1 3 | 3 1 | 143 | | 0.654807 | | 1 3 | 4 1 | 144 | | -0.302462 | | 1 3 | 7 1 | 147 | | 0.242319 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | -0.058249 | | 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | -0.058711 | | 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | -0.067811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.191660 Printed all double excitations greater than 0.057154 ******************************************************************************* -------------------------- 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 0.2058006994 5.6001219032 2 0.2821746651 7.6783632256 3 0.2850829037 7.7575004250 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.162424751133798 @@ 3 2 -107.086050785504469 @@ 3 3 -107.083142546847895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9089 % Double Excitation Contribution (+/-): 0.9880 % / 2.1031 % ||T1||/||T2|| : 5.5992 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 | | 0.845920 | | 1 3 | 2 1 | 142 | | 0.409115 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.036860 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.041744 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.035964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.196885 Printed all double excitations greater than 0.035163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8734 % Double Excitation Contribution (+/-): 1.0762 % / 2.0504 % ||T1||/||T2|| : 5.5663 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 | | -0.814597 | | 3 1 | 2 4 | 95 | | 0.483641 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.036717 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.036501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.196849 Printed all double excitations greater than 0.035365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9709 % Double Excitation Contribution (+/-): 0.9733 % / 2.0558 % ||T1||/||T2|| : 5.6580 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 | | -0.213663 | | 1 3 | 2 1 | 142 | | 0.546224 | | 1 3 | 3 1 | 143 | | 0.653062 | | 1 3 | 4 1 | 144 | | -0.323929 | | 1 3 | 7 1 | 147 | | 0.270634 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | 0.007996 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.010385 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | -0.008475 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | -0.007262 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | 0.008926 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.013022 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.007179 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.009931 | | 3 1 1 1 | 13 39 3 4 | 75 207 | (-) 40451 | -0.008035 | | 3 1 1 1 | 23 39 3 4 | 85 207 | (-) 40461 | -0.007540 | | 3 1 1 1 | 29 39 4 4 | 122 207 | (-) 40498 | 0.007876 | | 3 1 1 1 | 31 39 4 4 | 124 207 | (-) 40500 | -0.008247 | | 3 1 1 1 | 10 40 1 4 | 10 208 | (-) 40582 | 0.013630 | | 3 1 1 1 | 11 40 1 4 | 11 208 | (-) 40583 | -0.017502 | | 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | 0.026331 | | 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | -0.013288 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.022574 | | 3 1 1 1 | 18 40 1 4 | 18 208 | (-) 40590 | -0.016436 | | 3 1 1 1 | 19 40 1 4 | 19 208 | (-) 40591 | 0.011577 | | 3 1 1 1 | 24 40 1 4 | 24 208 | (-) 40596 | -0.007353 | | 3 1 1 1 | 26 40 1 4 | 26 208 | (-) 40598 | 0.007344 | | 3 1 1 1 | 16 41 1 4 | 16 209 | (-) 40784 | 0.009929 | | 3 1 1 1 | 18 41 1 4 | 18 209 | (-) 40786 | -0.009799 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.012268 | | 3 1 1 1 | 20 41 1 4 | 20 209 | (-) 40788 | 0.012822 | | 3 1 1 1 | 23 41 1 4 | 23 209 | (-) 40791 | 0.020453 | | 3 1 1 1 | 26 41 1 4 | 26 209 | (-) 40794 | 0.010563 | | 3 1 1 1 | 27 41 1 4 | 27 209 | (-) 40795 | 0.009014 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.014583 | | 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.017416 | | 3 1 1 1 | 9 41 2 4 | 40 209 | (-) 40808 | -0.008157 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | 0.015269 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.018957 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.029176 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | -0.014494 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.024163 | | 3 1 1 1 | 15 41 3 4 | 77 209 | (-) 40845 | -0.017160 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.012170 | | 3 1 1 1 | 21 41 3 4 | 83 209 | (-) 40851 | -0.007944 | | 3 1 1 1 | 23 41 3 4 | 85 209 | (-) 40853 | 0.007753 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | 0.017164 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.021738 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.033057 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | -0.016856 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.027514 | | 3 1 1 1 | 15 41 4 4 | 108 209 | (-) 40876 | -0.019467 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.014077 | | 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | -0.007207 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | -0.008844 | | 3 1 1 1 | 23 41 4 4 | 116 209 | (-) 40884 | 0.008702 | | 3 1 1 1 | 12 42 4 4 | 105 210 | (+) 41069 | 0.011184 | | 3 1 1 1 | 20 42 4 4 | 113 210 | (-) 41077 | -0.008831 | | 3 1 1 1 | 27 42 4 4 | 120 210 | (-) 41084 | 0.008302 | | 3 1 1 1 | 2 43 1 4 | 2 211 | (-) 41162 | 0.008124 | | 3 1 1 1 | 26 45 3 4 | 88 213 | (+) 41640 | -0.007678 | | 3 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | -0.008869 | | 3 1 1 1 | 8 47 2 4 | 39 215 | (-) 41983 | 0.008884 | | 3 1 1 1 | 12 47 2 4 | 43 215 | (-) 41987 | 0.007950 | | 3 1 1 1 | 14 47 2 4 | 45 215 | (-) 41989 | -0.007009 | | 3 1 1 1 | 8 47 3 4 | 70 215 | (-) 42014 | 0.008275 | | 3 1 1 1 | 12 47 3 4 | 74 215 | (-) 42018 | 0.008472 | | 3 1 1 1 | 14 47 3 4 | 76 215 | (-) 42020 | -0.007569 | | 3 1 1 1 | 10 48 3 4 | 72 216 | (+) 42212 | 0.009119 | | 3 1 1 1 | 11 48 3 4 | 73 216 | (+) 42213 | 0.012360 | | 3 1 1 1 | 12 55 3 4 | 74 223 | (+) 43586 | -0.007273 | | 3 1 1 1 | 13 55 3 4 | 75 223 | (+) 43587 | -0.008750 | | 4 1 2 1 | 1 39 1 4 | 125 207 | (-) 40501 | 0.010486 | | 4 1 2 1 | 2 39 1 4 | 126 207 | (-) 40502 | 0.010126 | | 4 1 2 1 | 5 39 1 4 | 129 207 | (-) 40505 | 0.017191 | | 4 1 2 1 | 8 39 1 4 | 132 207 | (-) 40508 | 0.008099 | | 4 1 2 1 | 9 39 1 4 | 133 207 | (-) 40509 | 0.007900 | | 4 1 2 1 | 10 39 1 4 | 134 207 | (-) 40510 | -0.011748 | | 4 1 2 1 | 12 39 1 4 | 136 207 | (-) 40512 | -0.014407 | | 1 1 3 1 | 35 39 1 4 | 175 207 | (-) 40551 | 0.012424 | | 1 1 3 1 | 36 39 1 4 | 176 207 | (-) 40552 | -0.015112 | | 1 1 3 1 | 37 39 1 4 | 177 207 | (-) 40553 | 0.024316 | | 1 1 3 1 | 38 39 1 4 | 178 207 | (-) 40554 | -0.011222 | | 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | 0.020130 | | 1 1 3 1 | 43 39 1 4 | 183 207 | (-) 40559 | -0.014505 | | 1 1 3 1 | 44 39 1 4 | 184 207 | (-) 40560 | 0.010117 | | 1 1 3 1 | 19 40 1 4 | 159 208 | (-) 40731 | -0.007504 | | 1 1 3 1 | 25 40 1 4 | 165 208 | (-) 40737 | -0.009592 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007298 | | 1 1 3 1 | 35 40 1 4 | 175 208 | (-) 40747 | -0.009120 | | 1 1 3 1 | 20 42 1 4 | 160 210 | (-) 41124 | 0.009096 | | 1 1 3 1 | 21 42 1 4 | 161 210 | (-) 41125 | -0.012914 | | 1 1 3 1 | 22 42 1 4 | 162 210 | (-) 41126 | 0.007564 | | 1 1 3 1 | 25 42 1 4 | 165 210 | (-) 41129 | -0.011668 | | 1 1 3 1 | 27 42 1 4 | 167 210 | (-) 41131 | 0.007065 | | 1 1 3 1 | 50 42 1 4 | 190 210 | (-) 41154 | -0.006998 | | 1 1 3 1 | 51 42 1 4 | 191 210 | (-) 41155 | 0.010257 | | 1 1 3 1 | 52 42 1 4 | 192 210 | (-) 41156 | -0.013033 | | 1 1 3 1 | 53 42 1 4 | 193 210 | (-) 41157 | 0.008742 | | 1 1 3 1 | 56 42 1 4 | 196 210 | (-) 41160 | -0.012682 | | 1 1 3 1 | 38 46 1 4 | 178 214 | (+) 41926 | 0.009725 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.009652 | | 1 1 3 1 | 47 46 1 4 | 187 214 | (-) 41935 | 0.007170 | | 1 1 3 1 | 6 52 1 4 | 146 220 | (+) 43070 | 0.015663 | | 1 1 3 1 | 7 52 1 4 | 147 220 | (+) 43071 | 0.019019 | | 1 1 3 1 | 8 52 1 4 | 148 220 | (+) 43072 | -0.007918 | | 3 2 1 2 | 24 1 1 1 | 24 225 | (+) 43928 | 0.007599 | | 3 2 1 2 | 25 1 1 1 | 25 225 | (+) 43929 | 0.009945 | | 3 2 1 2 | 21 2 4 1 | 114 226 | (+) 44214 | 0.007075 | | 3 2 1 2 | 22 2 4 1 | 115 226 | (+) 44215 | 0.008102 | | 3 2 1 2 | 8 4 1 1 | 8 228 | (+) 44500 | -0.010857 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.013489 | | 3 2 1 2 | 16 21 4 1 | 109 245 | (+) 47933 | -0.007737 | | 1 2 3 2 | 48 6 1 1 | 188 230 | (+) 45072 | -0.013570 | | 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | -0.016474 | | 1 2 3 2 | 50 6 1 1 | 190 230 | (+) 45074 | 0.007842 | | 1 2 3 2 | 51 13 1 1 | 191 237 | (+) 46447 | -0.007750 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | 0.007418 | | 4 1 1 2 | 10 27 3 1 | 42 151 | (+) 74998 | -0.013985 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | -0.017527 | | 4 1 1 2 | 12 27 3 1 | 44 151 | (+) 75000 | 0.008366 | | 4 1 1 2 | 8 30 4 1 | 56 154 | (+) 75390 | -0.010385 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | -0.013394 | | 4 1 1 2 | 10 30 4 1 | 58 154 | (+) 75392 | 0.007149 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | -0.008171 | | 4 1 1 2 | 14 35 1 1 | 14 159 | (+) 75978 | 0.018295 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.022401 | | 4 1 1 2 | 16 35 1 1 | 16 159 | (+) 75980 | -0.010301 | | 4 1 1 2 | 12 38 2 1 | 28 162 | (+) 76370 | -0.013480 | | 4 1 1 2 | 13 38 2 1 | 29 162 | (+) 76371 | -0.015940 | | 3 1 2 2 | 7 47 1 1 | 71 171 | (+) 77547 | -0.007492 | | 3 1 2 2 | 21 50 1 1 | 85 174 | (+) 77939 | 0.007312 | | 2 1 3 2 | 3 25 1 1 | 98 149 | (+) 74802 | 0.010908 | | 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | 0.013914 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.010788 | | 2 1 3 2 | 17 28 1 1 | 112 152 | (+) 75194 | 0.021071 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.026758 | | 2 1 3 2 | 19 28 1 1 | 114 152 | (+) 75196 | -0.010189 | | 2 1 3 2 | 3 39 1 1 | 98 163 | (+) 76566 | 0.009216 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.011263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196948 Printed all double excitations greater than 0.006962 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 96 Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2699808264 7.3465519970 2 0.2712001004 7.3797301301 3 0.3362891563 9.1508934388 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.098244624157360 @@ 4 2 -107.097025350163435 @@ 4 3 -107.031936294237923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6873 % Double Excitation Contribution : 8.3127 % ||T1||/||T2|| : 3.3211 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 | | 0.568040 | | 2 3 | 2 1 | 97 | | -0.326122 | | 3 2 | 1 1 | 65 | | 0.568021 | | 3 2 | 2 1 | 66 | | -0.326111 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.058511 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.058513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9300 Printed all single excitations greater than 0.191507 Printed all double excitations greater than 0.057664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9408 % Double Excitation Contribution : 8.0592 % ||T1||/||T2|| : 3.3776 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 | | -0.571150 | | 2 3 | 2 1 | 97 | | 0.323582 | | 3 2 | 1 1 | 65 | | 0.571341 | | 3 2 | 2 1 | 66 | | -0.323691 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.058190 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.058171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.191772 Printed all double excitations greater than 0.056777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3614 % Double Excitation Contribution : 8.6386 % ||T1||/||T2|| : 3.2521 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 | | 0.346338 | | 2 3 | 2 1 | 97 | | 0.550376 | | 3 2 | 1 1 | 65 | | 0.346512 | | 3 2 | 2 1 | 66 | | 0.550660 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.022466 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.023331 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.039632 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.017870 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.031408 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.022362 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.015650 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.019992 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.019887 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.034995 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.014892 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.027611 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.019851 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.013540 | | 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | 0.012665 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.029715 | | 4 1 1 1 | 12 38 1 3 | 12 150 | 57202 | 0.014050 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.028086 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.040843 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.055575 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.031570 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.046740 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.030568 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.024156 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012291 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.015523 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.013916 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.012087 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.011966 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.011882 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.015029 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.014303 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.023633 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.015957 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.019365 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.019989 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.019875 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.034972 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.014883 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.027602 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.019841 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.013532 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.017308 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.016876 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.018784 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.022672 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.033522 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.019726 | | 4 1 1 1 | 13 52 3 4 | 45 220 | 66055 | -0.012343 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.025088 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.029699 | | 4 1 1 1 | 10 52 4 4 | 58 220 | 66068 | 0.014043 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.024143 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012285 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.015515 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.013910 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.015038 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.014309 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.023641 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.015964 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.019377 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.015952 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.012376 | | 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | 0.015238 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.024888 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.036892 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.049047 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.028404 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.041350 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.026572 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.021161 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.014071 | | 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.012364 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.022463 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.023316 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.039606 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.017860 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.031398 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.022350 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.015641 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.024879 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.036874 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.049019 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.028389 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.041327 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.026557 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.017318 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.016886 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.018795 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.022685 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.033540 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.019737 | | 2 1 3 1 | 30 37 1 3 | 125 149 | 57189 | -0.012349 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.025102 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.012615 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.013434 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.013021 | | 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | 0.012658 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | 0.015943 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.012370 | | 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | 0.015231 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.021150 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.014064 | | 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.012358 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.028074 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.040825 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.055544 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.031552 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.046714 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.030552 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.012083 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.011963 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.011878 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.012613 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.013430 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.013016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.191166 Printed all double excitations greater than 0.011757 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 96 Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2688974416 7.3170715975 2 0.2709689797 7.3734410149 3 0.3359438393 9.1414968839 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.099328008938585 @@ 4 2 -107.097256470902195 @@ 4 3 -107.032281611284958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1074 % Double Excitation Contribution (+/-): 0.8636 % / 2.0289 % ||T1||/||T2|| : 5.7941 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 | | 0.578158 | | 2 3 | 2 1 | 97 | | -0.338859 | | 3 2 | 1 1 | 65 | | 0.578139 | | 3 2 | 2 1 | 66 | | -0.338847 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | 0.007701 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.008413 | | 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.007974 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.014591 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019289 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.029177 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.015506 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024546 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.016374 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012558 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008117 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.007391 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012916 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009539 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017129 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.022001 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.025788 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.011250 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.013636 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.020306 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021680 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.013421 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.014285 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.010306 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010915 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | 0.007148 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.007346 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.008302 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.008761 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006811 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010214 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.014957 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.009205 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013528 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.008234 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007152 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.008243 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.008852 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.009263 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.010186 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.010986 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.011740 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.016502 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.017718 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.009455 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.009966 | | 4 1 1 1 | 11 50 1 4 | 11 218 | (-) 65769 | 0.006856 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.011985 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.012910 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.014620 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.015462 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | 0.006938 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | -0.007290 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.012917 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017130 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.025789 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.013636 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021681 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.014286 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010915 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.006875 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.008538 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.009288 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006917 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007470 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008303 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.008762 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007152 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.008324 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.009048 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008243 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.008852 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.009262 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.010186 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.010986 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.011740 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.016502 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.017718 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.009455 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.009966 | | 3 1 2 1 | 27 35 1 3 | 91 147 | (-) 56903 | 0.006856 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.011984 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012910 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.014619 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.015462 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009352 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.009875 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.013210 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.008509 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011365 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.012031 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.007005 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | 0.007701 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.008413 | | 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.007974 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.007346 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.014592 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019290 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.029178 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.015507 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024546 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.016374 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012558 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009539 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009353 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.013211 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.008509 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.012031 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.007005 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | 0.006938 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.007290 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.006875 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.008538 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.009288 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006916 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007470 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.008324 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.009048 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008117 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.007392 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.006812 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010215 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.014958 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.009205 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013528 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.008234 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.022002 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.009875 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.011250 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.020306 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011365 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.007148 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.013421 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.010307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.197086 Printed all double excitations greater than 0.006803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9744 % Double Excitation Contribution (+/-): 0.8937 % / 2.1320 % ||T1||/||T2|| : 5.6613 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 | | -0.586165 | | 2 3 | 2 1 | 97 | | 0.332552 | | 3 2 | 1 1 | 65 | | 0.586303 | | 3 2 | 2 1 | 66 | | -0.332630 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | 0.007824 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.008550 | | 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.008102 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.016844 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.020673 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.030094 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.016027 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.025028 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.016664 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012780 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008250 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.007514 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013436 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.010009 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017711 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.022857 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.026400 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.011667 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.013931 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.020954 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021965 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.013705 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.014487 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.010542 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011052 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | 0.007329 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.007416 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.008179 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.008628 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009229 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011408 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.015251 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.009424 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013421 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.008115 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007067 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.008394 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.009006 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.009426 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.010375 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.011179 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.011936 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.016790 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.018020 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.009605 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.010121 | | 4 1 1 1 | 11 50 1 4 | 11 218 | (-) 65769 | -0.006983 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.012179 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.013120 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.014855 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.015711 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | -0.007046 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.007405 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.013434 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017708 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.026393 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.013927 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021959 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.014484 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011050 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.008420 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.009147 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007360 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008177 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.008626 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007066 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.008483 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.009209 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008396 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.009008 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.009428 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.010377 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.011182 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.011939 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.016794 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.018024 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.009607 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.010124 | | 3 1 2 1 | 27 35 1 3 | 91 147 | (-) 56903 | 0.006985 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.012182 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.013123 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.014858 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.015714 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009728 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.010081 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.013191 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.008662 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011569 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011755 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.007823 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008548 | | 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | 0.008100 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.007414 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.016841 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.020669 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.030087 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.016023 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025022 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.016660 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012777 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.010007 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.009726 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.013187 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.008660 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.011753 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | 0.007048 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.007407 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.008422 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.009148 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007361 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.008481 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.009207 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008248 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.007512 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009228 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.011405 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.015246 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.009422 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.013419 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.008113 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.022851 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.010078 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.011663 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.020949 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011567 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.007327 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.013702 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.010539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.196951 Printed all double excitations greater than 0.006958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7209 % Double Excitation Contribution (+/-): 1.0445 % / 2.2346 % ||T1||/||T2|| : 5.4310 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 | | 0.364586 | | 2 3 | 2 1 | 97 | | 0.559609 | | 3 2 | 1 1 | 65 | | 0.364660 | | 3 2 | 2 1 | 66 | | 0.559733 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010431 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.014466 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.020949 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.010099 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.016565 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.011742 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.008246 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009132 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.023128 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.012663 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.017588 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.018509 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.010606 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.008540 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.013492 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.014567 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.009666 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.010421 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.014236 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.015078 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.015854 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017900 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.028020 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.015017 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.023681 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.015533 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.012229 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.007931 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.007896 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.007253 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.007556 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.011648 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.012442 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007807 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008417 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009619 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010207 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009128 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.012659 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.018505 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.008539 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.014566 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.010419 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.008015 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.008767 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | 0.007646 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.008557 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.008728 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.009534 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.010546 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.011492 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.015757 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.017011 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.009427 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.010003 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.011749 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.012730 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.014233 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.015075 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.012226 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007930 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.007898 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.007254 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.007557 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.011649 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.012442 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007808 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008418 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009622 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010210 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (+) 57131 | 0.007397 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | -0.008096 | | 3 1 2 1 | 13 37 1 3 | 77 149 | (-) 57141 | -0.007733 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.014228 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015888 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.022114 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.024703 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008203 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.013407 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.019436 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.020945 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.012541 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.013498 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.009999 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.010707 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010426 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.014462 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.020943 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.010097 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.016565 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.011740 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.008244 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.023124 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.014226 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015887 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.024698 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.013403 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.020937 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.013495 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.008016 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.008768 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | 0.007648 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.008559 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.008730 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.009536 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.010550 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.011496 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.015764 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.017017 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.009430 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.010007 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.011752 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.012733 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (+) 65997 | 0.007396 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | -0.008095 | | 2 1 3 1 | 28 51 1 4 | 123 219 | (-) 66007 | -0.007732 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.010704 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.015853 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017899 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.028015 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015013 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.023672 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.015529 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.017585 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.022109 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.010604 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008199 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.013491 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.019429 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.009664 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.012538 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.009997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.196694 Printed all double excitations greater than 0.007243 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 : -107.3682254505762046 Iter. 1: Coupled cluster CCSD energy : -107.3574297855322897 Iter. 2: Coupled cluster CCSD energy : -107.3613959784238148 Iter. 3: Coupled cluster CCSD energy : -107.3636063136548415 Iter. 4: Coupled cluster CCSD energy : -107.3634147285243330 Iter. 5: Coupled cluster CCSD energy : -107.3633301357375132 Iter. 6: Coupled cluster CCSD energy : -107.3633106569436677 Iter. 7: Coupled cluster CCSD energy : -107.3633013396000848 Iter. 8: Coupled cluster CCSD energy : -107.3632968173219524 Iter. 9: Coupled cluster CCSD energy : -107.3632974514149083 Iter. 10: Coupled cluster CCSD energy : -107.3632974655611889 Iter. 11: Coupled cluster CCSD energy : -107.3632975615228702 Iter. 12: Coupled cluster CCSD energy : -107.3632976036447957 Iter. 13: Coupled cluster CCSD energy : -107.3632975872071853 Iter. 14: Coupled cluster CCSD energy : -107.3632975643791951 Iter. 15: Coupled cluster CCSD energy : -107.3632975584041986 CCSD energy converged to within 0.10D-07 is -107.363297558404 Final 2-norm of the CC vector function: 1.25429939D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9905779197 Total RSTAR energy: -107.3682254506 Total CCSD energy: -107.3632975584 +--------------------------------------------+ ! 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 0.2594733406 7.0606287625 2 0.3031454965 8.2490085768 3 0.3186159045 8.6699797936 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.103824217835268 @@ 1 2 -107.060152061902514 @@ 1 3 -107.044681653873624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2890 % Double Excitation Contribution : 4.7110 % ||T1||/||T2|| : 4.4974 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 | | 0.819455 | | 1 1 | 2 4 | 170 | | 0.427618 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.043812 | | 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | 0.047048 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.045946 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.045946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.195232 Printed all double excitations greater than 0.043410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1777 % Double Excitation Contribution : 4.8223 % ||T1||/||T2|| : 4.4426 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 | | -0.538591 | | 2 2 | 2 1 | 226 | | 0.366384 | | 3 3 | 1 1 | 256 | | 0.538591 | | 3 3 | 2 1 | 257 | | -0.366384 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | -0.010059 | | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.009085 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.013141 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.010190 | | 2 1 2 1 | 1 23 1 3 | 225 135 | 25335 | -0.012591 | | 2 1 2 1 | 1 4 1 4 | 225 172 | 25372 | 0.009408 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.009739 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.010666 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.013975 | | 2 1 2 1 | 2 8 1 4 | 226 176 | 25601 | -0.010277 | | 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.022553 | | 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | -0.014810 | | 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.013478 | | 2 1 2 1 | 2 14 1 4 | 226 182 | 25607 | -0.010621 | | 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | 0.009331 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.017986 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.012632 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | -0.022589 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.015633 | | 2 1 2 1 | 1 28 1 4 | 225 196 | 25396 | -0.011206 | | 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.010059 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.009085 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | 0.013141 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.010190 | | 3 1 3 1 | 1 23 1 3 | 256 135 | 32775 | 0.012591 | | 3 1 3 1 | 1 4 1 4 | 256 172 | 32812 | -0.009408 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.009739 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.010666 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | -0.013975 | | 3 1 3 1 | 2 8 1 4 | 257 176 | 33072 | 0.010277 | | 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | -0.022553 | | 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.014810 | | 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | -0.013478 | | 3 1 3 1 | 2 14 1 4 | 257 182 | 33078 | 0.010621 | | 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | -0.009331 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.017986 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.012632 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.022589 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.015633 | | 3 1 3 1 | 1 28 1 4 | 256 196 | 32836 | 0.011206 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | 0.015871 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.032980 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.041228 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.024275 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.039455 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.026682 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.022098 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.011735 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.015303 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.013561 | | 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | -0.010444 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | 0.015629 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.031370 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.020889 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.028029 | | 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | 0.016579 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.015647 | | 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.010957 | | 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | 0.011932 | | 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | -0.014400 | | 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | 0.015342 | | 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | -0.010862 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.009007 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.024666 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.013313 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.028669 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.020308 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.016209 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.011579 | | 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | 0.010237 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.009007 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.013549 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.018902 | | 3 2 3 2 | 9 2 1 1 | 264 226 | 34942 | 0.012195 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.011091 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | -0.024666 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.013549 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.013313 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.028669 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.018902 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.020308 | | 3 2 3 2 | 2 9 1 1 | 257 233 | 33129 | -0.012195 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.016209 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.011091 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.011579 | | 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | -0.010237 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.015871 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.032980 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.041228 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.024275 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.039455 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.026682 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.022098 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.011735 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.015303 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.013561 | | 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | 0.010444 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.015629 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.031370 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.020889 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.028029 | | 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | -0.016579 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.015647 | | 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.010957 | | 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | -0.011932 | | 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | 0.014400 | | 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | -0.015342 | | 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | 0.010862 | | 1 2 2 1 | 29 1 1 3 | 153 63 | 52732 | 0.010657 | | 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.010715 | | 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | -0.010715 | | 1 3 3 1 | 29 1 1 3 | 169 63 | 74606 | 0.010657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.195118 Printed all double excitations greater than 0.008784 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0407 % Double Excitation Contribution : 4.9593 % ||T1||/||T2|| : 4.3777 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 | | 0.594243 | | 2 2 | 2 1 | 226 | | -0.317717 | | 3 3 | 1 1 | 256 | | 0.594243 | | 3 3 | 2 1 | 257 | | -0.317717 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.010887 | | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.009936 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | 0.014279 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.011091 | | 2 1 2 1 | 1 23 1 3 | 225 135 | 25335 | 0.013776 | | 2 1 2 1 | 1 4 1 4 | 225 172 | 25372 | -0.009579 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.010010 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.011000 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | -0.014537 | | 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | -0.024008 | | 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | 0.011540 | | 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | -0.014185 | | 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | -0.010408 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | 0.019334 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | -0.010236 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.024459 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.012873 | | 2 1 2 1 | 1 28 1 4 | 225 196 | 25396 | 0.012276 | | 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.010887 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.009936 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | 0.014279 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.011091 | | 3 1 3 1 | 1 23 1 3 | 256 135 | 32775 | 0.013776 | | 3 1 3 1 | 1 4 1 4 | 256 172 | 32812 | -0.009579 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.010010 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | -0.011000 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | -0.014537 | | 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | -0.024008 | | 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.011540 | | 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | -0.014185 | | 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | -0.010408 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.019334 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.010236 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.024459 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.012873 | | 3 1 3 1 | 1 28 1 4 | 256 196 | 32836 | 0.012276 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.017370 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.033427 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.042160 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.024538 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.041713 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.029151 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.023779 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.012738 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.016577 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.015074 | | 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | 0.011578 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.013375 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.024277 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.016389 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.022218 | | 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.013791 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.012821 | | 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | -0.009133 | | 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.028147 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.026765 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.033247 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.019148 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.032014 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.022350 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.017758 | | 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | 0.009369 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.012471 | | 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | -0.011353 | | 3 2 3 2 | 18 1 1 1 | 273 225 | 37353 | 0.009209 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.026765 | | 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.021297 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.018560 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.012848 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.016673 | | 3 2 3 2 | 9 2 1 1 | 264 226 | 34942 | -0.010148 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | 0.009427 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | -0.033247 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.018560 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.019148 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.012848 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.032014 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.016673 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.022350 | | 3 2 3 2 | 2 9 1 1 | 257 233 | 33129 | -0.010148 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.017758 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.009427 | | 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.009369 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.012471 | | 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | -0.011353 | | 3 2 3 2 | 1 18 1 1 | 256 242 | 32882 | 0.009209 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.017370 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.033427 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.042160 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.024538 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.041713 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.029151 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.023779 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.012738 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.016577 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.015074 | | 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | 0.011578 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.013375 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.024277 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.016389 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.022218 | | 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | -0.013791 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.012821 | | 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.009133 | | 1 2 2 1 | 29 1 1 3 | 153 63 | 52732 | -0.011710 | | 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | -0.011710 | | 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | -0.011710 | | 1 3 3 1 | 29 1 1 3 | 169 63 | 74606 | 0.011710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.194978 Printed all double excitations greater than 0.008908 -------------------------- 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 0.2566723238 6.9844092197 2 0.2946577599 8.0180455142 3 0.3000666764 8.1652296191 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.106625234576640 @@ 1 2 -107.068639798538342 @@ 1 3 -107.063230882042646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3534 % Double Excitation Contribution (+/-): 0.4853 % / 1.1613 % ||T1||/||T2|| : 7.7286 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 | | 0.817253 | | 1 1 | 2 4 | 170 | | 0.438463 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 4 3 | 175 113 | (+) 15338 | -0.005199 | | 1 1 1 1 | 13 1 4 3 | 181 113 | (+) 16403 | -0.006194 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.006462 | | 1 1 1 1 | 23 1 4 3 | 191 113 | (+) 18258 | -0.006597 | | 1 1 1 1 | 30 1 4 3 | 198 113 | (-) 19616 | -0.005913 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.007633 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.006856 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | -0.010643 | | 1 1 1 1 | 2 13 4 3 | 170 125 | (-) 14490 | -0.005666 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.006980 | | 1 1 1 1 | 1 23 4 3 | 169 135 | (-) 14331 | -0.009815 | | 1 1 1 1 | 2 23 4 3 | 170 135 | (-) 14500 | -0.005264 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | -0.007383 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.007843 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.008039 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.010301 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | -0.013158 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | 0.006695 | | 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | -0.021245 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.007113 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | -0.013844 | | 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | -0.007585 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.017652 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.023412 | | 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.005219 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.011925 | | 1 1 1 1 | 33 1 4 4 | 201 169 | (-) 20269 | -0.006680 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.005250 | | 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | -0.007101 | | 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.011207 | | 1 1 1 1 | 14 2 4 4 | 182 170 | (-) 16641 | -0.007580 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.009425 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.012579 | | 1 1 1 1 | 28 2 4 4 | 196 170 | (-) 19280 | 0.006464 | | 1 1 1 1 | 18 6 4 4 | 186 174 | (-) 17379 | 0.005792 | | 2 1 2 1 | 17 1 1 3 | 241 113 | (-) 29033 | -0.006005 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.008263 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.009579 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.011580 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.013572 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.018174 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.021336 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.010953 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.012837 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.018965 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.022981 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.012050 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.014613 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.010540 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.012499 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.005546 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.006409 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.007832 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.009962 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.005985 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.006584 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.005889 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.007916 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.005688 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.007278 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | -0.009212 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.011329 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.005649 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.006987 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.009974 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.012382 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | 0.006178 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | 0.007623 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | -0.005640 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | -0.006766 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | 0.005446 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.005476 | | 3 1 3 1 | 17 1 1 3 | 272 113 | (-) 36969 | -0.006005 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.008263 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.009579 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.011580 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.013572 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.018174 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.021336 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.010953 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.012837 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.018965 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.022981 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.012050 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.014613 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.010540 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.012499 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.005546 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.006409 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.007832 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.009962 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.005985 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.006584 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.005889 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.007916 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.005688 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.007278 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | -0.009212 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.011329 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.005649 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.006987 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.009974 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.012382 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | 0.006178 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | 0.007623 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | -0.005640 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | -0.006766 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | 0.005446 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.005476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.198347 Printed all double excitations greater than 0.005133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5585 % Double Excitation Contribution (+/-): 0.5102 % / 0.9313 % ||T1||/||T2|| : 8.2687 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 | | 0.515038 | | 2 2 | 2 1 | 226 | | -0.379877 | | 2 2 | 3 1 | 227 | | 0.218183 | | 3 3 | 1 1 | 256 | | 0.515038 | | 3 3 | 2 1 | 257 | | -0.379877 | | 3 3 | 3 1 | 258 | | 0.218183 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | 0.004849 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.006173 | | 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | -0.005975 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.004907 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.006017 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.006613 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.005213 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.009326 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.010703 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.006630 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.007604 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.005744 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.006424 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.005011 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.005438 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.007278 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.008571 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.005637 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006510 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.009196 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.010781 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.007008 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008082 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | -0.005373 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | 0.004849 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.006173 | | 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | -0.005975 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.004907 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.006017 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.006613 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.005213 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.009326 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.010703 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.006630 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.007604 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.005744 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.006424 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | 0.005011 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.005438 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.007278 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.008571 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.005637 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.006510 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.009196 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.010781 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.007008 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.008082 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | -0.005373 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.004936 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.014060 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.007749 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.017289 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.012503 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.010149 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.005504 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007243 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.006450 | | 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | 0.005066 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.008163 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.012181 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.008340 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.007427 | | 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.005600 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.005526 | | 2 2 2 2 | 9 3 1 1 | 233 227 | (-) 27255 | 0.004881 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.010768 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.011331 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.013885 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.011223 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.008058 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.006098 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.012427 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.013399 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.008206 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.009582 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.006558 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.007650 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.005494 | | 3 2 3 2 | 17 1 1 1 | 272 225 | (-) 37081 | -0.004861 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.011331 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.011297 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.011280 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.006475 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.007640 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.009602 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.009414 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.005345 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.006210 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.005081 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.005610 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.013885 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.011223 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.011280 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.006475 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.009418 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.005408 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.005973 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.008058 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.006098 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.007640 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.005408 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.004911 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.012427 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.013399 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.009602 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.009414 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.005973 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.008206 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.009582 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | -0.005345 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.006210 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.006558 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.007650 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.005081 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.005610 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.005494 | | 3 2 3 2 | 1 17 1 1 | 256 241 | (-) 32881 | 0.004861 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.004936 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.014060 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.007749 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.017289 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.012503 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.010149 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.005504 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007243 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006450 | | 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | 0.005066 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.008163 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.012181 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.008340 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.007427 | | 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | -0.005600 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.005526 | | 3 3 3 3 | 9 3 1 1 | 264 258 | (-) 34974 | 0.004881 | | 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | -0.005116 | | 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | -0.005116 | | 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | -0.005116 | | 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | 0.005116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.198553 Printed all double excitations greater than 0.004803 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4741 % Double Excitation Contribution (+/-): 0.3590 % / 1.1668 % ||T1||/||T2|| : 8.0335 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 | | 0.535397 | | 2 2 | 2 1 | 226 | | -0.376937 | | 3 3 | 1 1 | 256 | | -0.535397 | | 3 3 | 2 1 | 257 | | 0.376937 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | (-) 25319 | -0.004996 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.006533 | | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.005067 | | 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | -0.006264 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.005312 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.006006 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.006994 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.005361 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.009470 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.011257 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.006292 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.007701 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.005796 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.006746 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.005523 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.007436 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.008977 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.005420 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006556 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.009416 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.011271 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.006760 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008110 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | -0.005591 | | 3 1 3 1 | 1 7 1 3 | 256 119 | (-) 32759 | 0.004996 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.006533 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | -0.005067 | | 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | 0.006264 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.005312 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.006006 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.006994 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.005361 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.009470 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.011257 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.006292 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.007701 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.005796 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.006746 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.005523 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.007436 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.008977 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.005420 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.006556 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.009416 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.011271 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.006760 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.008110 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.005591 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.005389 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.015049 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.008251 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.018200 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.013086 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.010622 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.005749 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007558 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.006730 | | 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | 0.005262 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.008501 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.012351 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.008356 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.007461 | | 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.005603 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.005216 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.012838 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.013380 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.010423 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.016516 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.005586 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.009656 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.011971 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.015297 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.008345 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.010238 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.006599 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.008312 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.005786 | | 3 2 3 2 | 17 1 1 1 | 272 225 | (-) 37081 | -0.005088 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.013380 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.012966 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.005825 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.012875 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.008701 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.008183 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011243 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.005011 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.006451 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006110 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.010423 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.016516 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.005825 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.012875 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.010137 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | 0.005979 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.006441 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.005586 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.009656 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.008701 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | 0.005979 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | -0.005391 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.011971 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.015297 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.008183 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.011243 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.006441 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.008345 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.010238 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.005011 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.006451 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.006599 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.008312 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.006110 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.005786 | | 3 2 3 2 | 1 17 1 1 | 256 241 | (-) 32881 | -0.005088 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.005389 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.015049 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.008251 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.018200 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.013086 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.010622 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.005749 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007558 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | 0.006730 | | 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | -0.005262 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.008501 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.012351 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.008356 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.007461 | | 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | 0.005603 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.005216 | | 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | -0.005325 | | 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | -0.005267 | | 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.005267 | | 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | -0.005325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9315 Printed all single excitations greater than 0.198468 Printed all double excitations greater than 0.004941 ******************************************************************************* -------------------------- 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 0.2430971469 6.6150098660 2 0.3206493369 8.7253123044 3 0.3234236452 8.8008050720 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.120200411455883 @@ 2 2 -107.042648221455593 @@ 2 3 -107.039873913210371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0909 % Double Excitation Contribution : 4.9091 % ||T1||/||T2|| : 4.4012 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 | | 0.820691 | | 1 2 | 2 1 | 126 | | 0.425075 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.054577 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.058376 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.045422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.195029 Printed all double excitations greater than 0.044313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3207 % Double Excitation Contribution : 4.6793 % ||T1||/||T2|| : 4.5134 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 | | -0.748799 | | 2 1 | 2 4 | 95 | | 0.522896 | | 2 1 | 3 4 | 96 | | -0.244786 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 36 4 2 | 94 92 | 17930 | 0.010705 | | 2 1 1 1 | 2 36 4 2 | 95 92 | 17931 | -0.009308 | | 2 1 1 1 | 30 25 2 3 | 61 137 | 26717 | -0.014263 | | 2 1 1 1 | 31 25 2 3 | 62 137 | 26718 | 0.012365 | | 2 1 1 1 | 5 25 3 3 | 67 137 | 26723 | -0.019721 | | 2 1 1 1 | 6 25 3 3 | 68 137 | 26724 | 0.012209 | | 2 1 1 1 | 15 25 3 3 | 77 137 | 26733 | -0.017705 | | 2 1 1 1 | 16 25 3 3 | 78 137 | 26734 | -0.008941 | | 2 1 1 1 | 23 25 3 3 | 85 137 | 26741 | -0.013481 | | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.008993 | | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.015890 | | 2 1 1 1 | 23 25 4 3 | 116 137 | 26772 | -0.017190 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.018889 | | 2 1 1 1 | 25 25 4 3 | 118 137 | 26774 | 0.023942 | | 2 1 1 1 | 26 25 4 3 | 119 137 | 26775 | -0.012389 | | 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.039988 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.013283 | | 2 1 1 1 | 31 25 4 3 | 124 137 | 26780 | 0.023698 | | 2 1 1 1 | 2 26 1 3 | 2 138 | 26854 | 0.017617 | | 2 1 1 1 | 3 26 1 3 | 3 138 | 26855 | -0.024234 | | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.039355 | | 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | -0.021981 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.041503 | | 2 1 1 1 | 10 26 1 3 | 10 138 | 26862 | -0.027859 | | 2 1 1 1 | 11 26 1 3 | 11 138 | 26863 | 0.022207 | | 2 1 1 1 | 14 26 1 3 | 14 138 | 26866 | -0.011298 | | 2 1 1 1 | 16 26 1 3 | 16 138 | 26868 | -0.017421 | | 2 1 1 1 | 18 26 1 3 | 18 138 | 26870 | 0.012331 | | 2 1 1 1 | 19 26 1 3 | 19 138 | 26871 | -0.014031 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.012306 | | 2 1 1 1 | 10 27 1 3 | 10 139 | 27058 | 0.012451 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.011480 | | 2 1 1 1 | 12 27 1 3 | 12 139 | 27060 | -0.018284 | | 2 1 1 1 | 13 27 1 3 | 13 139 | 27061 | 0.010075 | | 2 1 1 1 | 15 27 1 3 | 15 139 | 27063 | -0.027598 | | 2 1 1 1 | 18 27 1 3 | 18 139 | 27066 | -0.018777 | | 2 1 1 1 | 20 27 1 3 | 20 139 | 27068 | 0.022828 | | 2 1 1 1 | 22 27 1 3 | 22 139 | 27070 | 0.029928 | | 2 1 1 1 | 1 27 2 3 | 32 139 | 27080 | 0.015102 | | 2 1 1 1 | 30 27 2 3 | 61 139 | 27109 | -0.015549 | | 2 1 1 1 | 31 27 2 3 | 62 139 | 27110 | 0.020207 | | 2 1 1 1 | 1 27 3 3 | 63 139 | 27111 | -0.028353 | | 2 1 1 1 | 2 27 3 3 | 64 139 | 27112 | 0.018261 | | 2 1 1 1 | 5 27 3 3 | 67 139 | 27115 | -0.030129 | | 2 1 1 1 | 7 27 3 3 | 69 139 | 27117 | 0.017340 | | 2 1 1 1 | 8 27 3 3 | 70 139 | 27118 | -0.016325 | | 2 1 1 1 | 13 27 3 3 | 75 139 | 27123 | 0.013137 | | 2 1 1 1 | 16 27 3 3 | 78 139 | 27126 | 0.009968 | | 2 1 1 1 | 30 27 3 3 | 92 139 | 27140 | -0.012257 | | 2 1 1 1 | 31 27 3 3 | 93 139 | 27141 | 0.017518 | | 2 1 1 1 | 1 27 4 3 | 94 139 | 27142 | -0.026715 | | 2 1 1 1 | 2 27 4 3 | 95 139 | 27143 | 0.016781 | | 2 1 1 1 | 5 27 4 3 | 98 139 | 27146 | -0.028991 | | 2 1 1 1 | 7 27 4 3 | 100 139 | 27148 | 0.017284 | | 2 1 1 1 | 8 27 4 3 | 101 139 | 27149 | -0.015789 | | 2 1 1 1 | 13 27 4 3 | 106 139 | 27154 | 0.012711 | | 2 1 1 1 | 16 27 4 3 | 109 139 | 27157 | 0.009842 | | 2 1 1 1 | 12 28 4 3 | 105 140 | 27349 | 0.012793 | | 2 1 1 1 | 17 28 4 3 | 110 140 | 27354 | -0.009469 | | 2 1 1 1 | 19 28 4 3 | 112 140 | 27356 | -0.012706 | | 2 1 1 1 | 2 30 1 3 | 2 142 | 27638 | -0.009166 | | 2 1 1 1 | 4 30 1 3 | 4 142 | 27640 | 0.009182 | | 2 1 1 1 | 6 30 1 3 | 6 142 | 27642 | 0.011521 | | 2 1 1 1 | 15 30 2 3 | 46 142 | 27682 | 0.008911 | | 2 1 1 1 | 16 30 2 3 | 47 142 | 27683 | -0.009798 | | 2 1 1 1 | 20 30 2 3 | 51 142 | 27687 | -0.011002 | | 2 1 1 1 | 20 30 3 3 | 82 142 | 27718 | -0.010190 | | 1 1 2 1 | 13 36 1 2 | 137 92 | 17973 | 0.010828 | | 1 1 2 1 | 14 36 1 2 | 138 92 | 17974 | 0.008923 | | 1 1 2 1 | 19 36 1 2 | 143 92 | 17979 | 0.008987 | | 1 1 2 1 | 44 36 1 2 | 168 92 | 18004 | 0.010806 | | 1 1 2 1 | 45 36 1 2 | 169 92 | 18005 | 0.008911 | | 1 1 2 1 | 50 36 1 2 | 174 92 | 18010 | 0.008970 | | 1 1 2 1 | 1 25 1 3 | 125 137 | 26781 | 0.015345 | | 1 1 2 1 | 2 25 1 3 | 126 137 | 26782 | -0.031737 | | 1 1 2 1 | 4 25 1 3 | 128 137 | 26784 | -0.042141 | | 1 1 2 1 | 12 25 1 3 | 136 137 | 26792 | 0.009956 | | 1 1 2 1 | 14 25 1 3 | 138 137 | 26794 | -0.021028 | | 1 1 2 1 | 16 25 1 3 | 140 137 | 26796 | 0.009379 | | 1 1 2 1 | 19 25 1 3 | 143 137 | 26799 | 0.011955 | | 1 1 2 1 | 43 25 1 3 | 167 137 | 26823 | 0.020019 | | 1 1 2 1 | 44 25 1 3 | 168 137 | 26824 | -0.026185 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.040723 | | 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | -0.022979 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | 0.042419 | | 1 1 2 1 | 51 25 1 3 | 175 137 | 26831 | -0.028055 | | 1 1 2 1 | 52 25 1 3 | 176 137 | 26832 | 0.022579 | | 1 1 2 1 | 55 25 1 3 | 179 137 | 26835 | -0.011450 | | 1 1 2 1 | 27 26 1 3 | 151 138 | 27003 | 0.009762 | | 1 1 2 1 | 28 26 1 3 | 152 138 | 27004 | -0.008822 | | 1 1 2 1 | 33 26 1 3 | 157 138 | 27009 | 0.013406 | | 1 1 2 1 | 34 26 1 3 | 158 138 | 27010 | -0.008929 | | 1 1 2 1 | 43 26 1 3 | 167 138 | 27019 | 0.012245 | | 1 1 2 1 | 51 26 1 3 | 175 138 | 27027 | 0.009192 | | 1 1 2 1 | 27 28 1 3 | 151 140 | 27395 | 0.010952 | | 1 1 2 1 | 28 28 1 3 | 152 140 | 27396 | -0.011469 | | 1 1 2 1 | 29 28 1 3 | 153 140 | 27397 | 0.014793 | | 1 1 2 1 | 33 28 1 3 | 157 140 | 27401 | 0.014427 | | 1 1 2 1 | 35 28 1 3 | 159 140 | 27403 | -0.008728 | | 4 1 3 1 | 1 25 1 3 | 181 137 | 26837 | -0.017724 | | 4 1 3 1 | 3 25 1 3 | 183 137 | 26839 | 0.012392 | | 4 1 3 1 | 4 25 1 3 | 184 137 | 26840 | -0.014137 | | 4 1 3 1 | 4 28 1 3 | 184 140 | 27428 | 0.012088 | | 4 1 3 1 | 8 28 1 3 | 188 140 | 27432 | 0.012761 | | 4 1 3 1 | 15 29 1 3 | 195 141 | 27635 | -0.009918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.195265 Printed all double excitations greater than 0.008653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2314 % Double Excitation Contribution : 4.7686 % ||T1||/||T2|| : 4.4688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | -0.219825 | | 1 2 | 2 1 | 126 | | 0.494103 | | 1 2 | 3 1 | 127 | | 0.655616 | | 1 2 | 4 1 | 128 | | -0.324028 | | 1 2 | 7 1 | 131 | | 0.292046 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | -0.043759 | | 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | -0.045743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.195173 Printed all double excitations greater than 0.043674 ******************************************************************************* -------------------------- 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 0.2406934169 6.5496010443 2 0.3182699128 8.6605648787 3 0.3197096598 8.6997423885 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.122604141496922 @@ 2 2 -107.045027645640758 @@ 2 3 -107.043587898601913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3693 % Double Excitation Contribution (+/-): 0.4177 % / 1.2129 % ||T1||/||T2|| : 7.7669 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 | | 0.820727 | | 1 2 | 2 1 | 126 | | 0.443217 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.026630 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.028835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.198363 Printed all double excitations greater than 0.025539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4224 % Double Excitation Contribution (+/-): 0.4308 % / 1.1467 % ||T1||/||T2|| : 7.8987 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 | | -0.741805 | | 2 1 | 2 4 | 95 | | 0.536734 | | 2 1 | 3 4 | 96 | | -0.259058 | | 2 1 | 4 4 | 97 | | 0.204274 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | -0.005245 | | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007068 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.006138 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | -0.005728 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.009769 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.005744 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.006060 | | 2 1 1 1 | 15 25 3 3 | 77 137 | (+) 26733 | -0.005921 | | 2 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | 0.008773 | | 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.006677 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.007522 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008322 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.009428 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.011625 | | 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.006010 | | 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.019690 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.006601 | | 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.011664 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | 0.007632 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.008769 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.010474 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.012063 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.016822 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.019556 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.009431 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.010944 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.017092 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.020615 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.011571 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.013802 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.009300 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.011027 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.005609 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.006790 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.008649 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.005622 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.006111 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.005138 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.006953 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.005424 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.005914 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.006204 | | 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.008737 | | 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | 0.013839 | | 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | 0.009337 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011591 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.015296 | | 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.007811 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.005068 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.008384 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.008708 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.013522 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.008654 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.011988 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.015108 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | 0.007249 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.008839 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.006889 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.008233 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | 0.005504 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.006667 | | 2 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | -0.005075 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.005450 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.006348 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.007822 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.009069 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.011731 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.013812 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.007538 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.008679 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.012393 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.014970 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.007250 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.008910 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.006901 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.008149 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | 0.005259 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.006555 | | 2 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | -0.005068 | | 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.006591 | | 2 1 1 1 | 17 28 4 3 | 110 140 | (-) 27354 | 0.005067 | | 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.006865 | | 2 1 1 1 | 6 30 1 3 | 6 142 | (-) 27642 | -0.005978 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.005636 | | 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.005610 | | 1 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005374 | | 1 1 2 1 | 44 36 1 2 | 168 92 | (-) 18004 | -0.005367 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.007618 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.015708 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.020891 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.010464 | | 1 1 2 1 | 19 25 1 3 | 143 137 | (-) 26799 | -0.005943 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | -0.007903 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.005035 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.011555 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.014631 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.019455 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.007559 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.010844 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.016825 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.020751 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.011660 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.013829 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.009294 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.011073 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.005623 | | 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | -0.006887 | | 1 1 2 1 | 43 26 1 3 | 167 138 | (-) 27019 | -0.006293 | | 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | -0.006016 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.006985 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.006908 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.008723 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | 0.005702 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | -0.006109 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | -0.005223 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | 0.006961 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | 0.005308 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | -0.006556 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.005538 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.006889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198416 Printed all double excitations greater than 0.005024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4234 % Double Excitation Contribution (+/-): 0.4000 % / 1.1766 % ||T1||/||T2|| : 7.9012 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 | | -0.258800 | | 1 2 | 2 1 | 126 | | 0.480436 | | 1 2 | 3 1 | 127 | | 0.642768 | | 1 2 | 4 1 | 128 | | -0.343914 | | 1 2 | 7 1 | 131 | | 0.324059 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | 0.005488 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.009094 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.005260 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.009383 | | 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | 0.006233 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.005403 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.006636 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.006819 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | 0.006325 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | -0.007075 | | 2 1 1 1 | 7 16 1 4 | 7 184 | (-) 35875 | -0.005946 | | 2 1 1 1 | 17 16 1 4 | 17 184 | (-) 35885 | -0.005630 | | 2 1 1 1 | 26 16 2 4 | 57 184 | (-) 35925 | 0.005561 | | 2 1 1 1 | 27 16 2 4 | 58 184 | (-) 35926 | 0.005523 | | 2 1 1 1 | 30 16 2 4 | 61 184 | (-) 35929 | 0.010411 | | 2 1 1 1 | 3 16 3 4 | 65 184 | (-) 35933 | 0.005469 | | 2 1 1 1 | 4 16 3 4 | 66 184 | (-) 35934 | -0.007682 | | 2 1 1 1 | 6 16 3 4 | 68 184 | (-) 35936 | -0.009831 | | 2 1 1 1 | 14 16 4 4 | 107 184 | (-) 35975 | 0.006535 | | 2 1 1 1 | 15 16 4 4 | 108 184 | (-) 35976 | -0.009187 | | 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | 0.015123 | | 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | -0.008309 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.016271 | | 2 1 1 1 | 22 16 4 4 | 115 184 | (-) 35983 | -0.012599 | | 2 1 1 1 | 23 16 4 4 | 116 184 | (-) 35984 | 0.009339 | | 2 1 1 1 | 26 16 4 4 | 119 184 | (-) 35987 | -0.005036 | | 2 1 1 1 | 28 16 4 4 | 121 184 | (-) 35989 | -0.006332 | | 2 1 1 1 | 30 16 4 4 | 123 184 | (-) 35991 | 0.006502 | | 2 1 1 1 | 29 17 3 4 | 91 185 | (-) 36155 | -0.005931 | | 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | 0.005346 | | 2 1 1 1 | 4 17 4 4 | 97 185 | (-) 36161 | -0.007892 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.006058 | | 2 1 1 1 | 14 17 4 4 | 107 185 | (-) 36171 | -0.007612 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | 0.009084 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.012636 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.021075 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | -0.011661 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.022301 | | 2 1 1 1 | 9 18 1 4 | 9 186 | (-) 36269 | -0.016521 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.012790 | | 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | -0.006872 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | -0.008706 | | 2 1 1 1 | 17 18 1 4 | 17 186 | (-) 36277 | 0.008497 | | 2 1 1 1 | 18 18 1 4 | 18 186 | (-) 36278 | -0.006175 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | -0.006488 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | 0.007553 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | 0.008815 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.010222 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.014544 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.017122 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | 0.007702 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | -0.009118 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.014495 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.017421 | | 2 1 1 1 | 9 18 2 4 | 40 186 | (+) 36300 | 0.010869 | | 2 1 1 1 | 9 18 2 4 | 40 186 | (-) 36300 | -0.013028 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.007839 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.009663 | | 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | -0.005095 | | 2 1 1 1 | 15 18 2 4 | 46 186 | (+) 36306 | 0.005309 | | 2 1 1 1 | 15 18 2 4 | 46 186 | (-) 36306 | -0.006577 | | 2 1 1 1 | 17 18 2 4 | 48 186 | (+) 36308 | -0.005325 | | 2 1 1 1 | 17 18 2 4 | 48 186 | (-) 36308 | 0.006500 | | 2 1 1 1 | 6 19 2 4 | 37 187 | (+) 36493 | 0.005813 | | 2 1 1 1 | 14 19 2 4 | 45 187 | (-) 36501 | -0.006979 | | 2 1 1 1 | 19 19 2 4 | 50 187 | (-) 36506 | 0.005731 | | 2 1 1 1 | 21 19 2 4 | 52 187 | (-) 36508 | 0.007236 | | 2 1 1 1 | 30 19 3 4 | 92 187 | (-) 36548 | 0.006942 | | 2 1 1 1 | 31 19 3 4 | 93 187 | (-) 36549 | -0.010206 | | 2 1 1 1 | 1 19 4 4 | 94 187 | (-) 36550 | 0.006681 | | 2 1 1 1 | 4 19 4 4 | 97 187 | (-) 36553 | -0.011662 | | 2 1 1 1 | 6 19 4 4 | 99 187 | (-) 36555 | 0.007927 | | 2 1 1 1 | 7 19 4 4 | 100 187 | (-) 36556 | -0.006829 | | 2 1 1 1 | 12 19 4 4 | 105 187 | (-) 36561 | 0.005030 | | 2 1 1 1 | 30 19 4 4 | 123 187 | (-) 36579 | 0.005705 | | 2 1 1 1 | 31 19 4 4 | 124 187 | (+) 36580 | 0.006475 | | 2 1 1 1 | 31 19 4 4 | 124 187 | (-) 36580 | -0.009067 | | 2 1 1 1 | 26 23 4 4 | 119 191 | (-) 37359 | 0.006982 | | 2 1 1 1 | 2 24 1 4 | 2 192 | (+) 37438 | -0.005266 | | 2 1 1 1 | 2 24 1 4 | 2 192 | (-) 37438 | 0.008286 | | 2 1 1 1 | 6 24 1 4 | 6 192 | (+) 37442 | -0.005909 | | 2 1 1 1 | 6 24 1 4 | 6 192 | (-) 37442 | 0.008274 | | 2 1 1 1 | 8 24 1 4 | 8 192 | (+) 37444 | 0.005779 | | 2 1 1 1 | 8 24 1 4 | 8 192 | (-) 37444 | -0.007397 | | 2 1 1 1 | 5 25 1 4 | 5 193 | (+) 37637 | 0.007214 | | 2 1 1 1 | 16 29 3 4 | 78 197 | (+) 38494 | 0.008540 | | 2 1 1 1 | 17 29 3 4 | 79 197 | (+) 38495 | 0.011545 | | 2 1 1 1 | 18 29 3 4 | 80 197 | (+) 38496 | -0.005595 | | 2 1 1 1 | 7 32 1 4 | 7 200 | (+) 39011 | -0.005947 | | 2 1 1 1 | 16 35 2 4 | 47 203 | (+) 39639 | 0.005351 | | 2 1 1 1 | 27 39 4 4 | 120 207 | (+) 40496 | -0.008086 | | 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | -0.011215 | | 2 1 1 1 | 29 39 4 4 | 122 207 | (+) 40498 | 0.005978 | | 2 1 1 1 | 30 46 4 4 | 123 214 | (+) 41871 | -0.005221 | | 2 1 1 1 | 10 54 2 4 | 41 222 | (+) 43357 | -0.005413 | | 2 1 1 1 | 13 55 3 4 | 75 223 | (-) 43587 | -0.006345 | | 1 1 2 1 | 43 14 1 4 | 167 182 | (-) 35643 | -0.005363 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | 0.005677 | | 1 1 2 1 | 14 16 1 4 | 138 184 | (-) 36006 | 0.005553 | | 1 1 2 1 | 15 16 1 4 | 139 184 | (+) 36007 | 0.006195 | | 1 1 2 1 | 15 16 1 4 | 139 184 | (-) 36007 | -0.007319 | | 1 1 2 1 | 16 16 1 4 | 140 184 | (+) 36008 | -0.010070 | | 1 1 2 1 | 16 16 1 4 | 140 184 | (-) 36008 | 0.012904 | | 1 1 2 1 | 17 16 1 4 | 141 184 | (+) 36009 | 0.005189 | | 1 1 2 1 | 17 16 1 4 | 141 184 | (-) 36009 | -0.006305 | | 1 1 2 1 | 20 16 1 4 | 144 184 | (+) 36012 | -0.010353 | | 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | 0.013030 | | 1 1 2 1 | 22 16 1 4 | 146 184 | (+) 36014 | 0.008393 | | 1 1 2 1 | 22 16 1 4 | 146 184 | (-) 36014 | -0.010141 | | 1 1 2 1 | 23 16 1 4 | 147 184 | (+) 36015 | -0.005592 | | 1 1 2 1 | 23 16 1 4 | 147 184 | (-) 36015 | 0.007148 | | 1 1 2 1 | 20 17 1 4 | 144 185 | (-) 36208 | 0.005539 | | 1 1 2 1 | 22 17 1 4 | 146 185 | (-) 36210 | -0.005664 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.006826 | | 1 1 2 1 | 24 17 1 4 | 148 185 | (-) 36212 | 0.008033 | | 1 1 2 1 | 27 17 1 4 | 151 185 | (-) 36215 | 0.013741 | | 1 1 2 1 | 30 17 1 4 | 154 185 | (-) 36218 | 0.007452 | | 1 1 2 1 | 31 17 1 4 | 155 185 | (-) 36219 | 0.006578 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.010734 | | 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.013458 | | 1 1 2 1 | 44 17 1 4 | 168 185 | (-) 36232 | -0.006606 | | 1 1 2 1 | 1 19 1 4 | 125 187 | (-) 36581 | 0.005369 | | 1 1 2 1 | 4 19 1 4 | 128 187 | (+) 36584 | 0.007455 | | 1 1 2 1 | 4 19 1 4 | 128 187 | (-) 36584 | -0.009665 | | 1 1 2 1 | 6 19 1 4 | 130 187 | (-) 36586 | 0.006213 | | 1 1 2 1 | 7 19 1 4 | 131 187 | (-) 36587 | -0.005334 | | 1 1 2 1 | 2 23 1 4 | 126 191 | (-) 37366 | -0.006299 | | 1 1 2 1 | 42 23 1 4 | 166 191 | (-) 37406 | -0.005528 | | 1 1 2 1 | 43 23 1 4 | 167 191 | (-) 37407 | 0.008801 | | 1 1 2 1 | 44 23 1 4 | 168 191 | (-) 37408 | -0.005041 | | 1 1 2 1 | 47 23 1 4 | 171 191 | (-) 37411 | 0.009949 | | 1 1 2 1 | 49 23 1 4 | 173 191 | (-) 37413 | -0.008554 | | 1 1 2 1 | 50 23 1 4 | 174 191 | (-) 37414 | 0.005819 | | 1 1 2 1 | 29 33 1 4 | 153 201 | (+) 39353 | 0.006368 | | 1 1 2 1 | 12 36 1 4 | 136 204 | (+) 39924 | -0.006235 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.008832 | | 1 3 2 3 | 55 20 1 1 | 179 275 | (-) 53883 | -0.006345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198417 Printed all double excitations greater than 0.005022 ******************************************************************************* -------------------------- 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 0.2430971469 6.6150098660 2 0.3206493369 8.7253123044 3 0.3234236452 8.8008050720 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.120200411455912 @@ 3 2 -107.042648221455593 @@ 3 3 -107.039873913210400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0909 % Double Excitation Contribution : 4.9091 % ||T1||/||T2|| : 4.4012 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 | | 0.820691 | | 1 3 | 2 1 | 142 | | 0.425075 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.045422 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.054577 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.058376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.195029 Printed all double excitations greater than 0.044313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3207 % Double Excitation Contribution : 4.6793 % ||T1||/||T2|| : 4.5134 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 | | -0.748799 | | 3 1 | 2 4 | 95 | | 0.522896 | | 3 1 | 3 4 | 96 | | -0.244786 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 36 4 2 | 94 92 | 17930 | 0.010705 | | 3 1 1 1 | 2 36 4 2 | 95 92 | 17931 | -0.009308 | | 3 1 1 1 | 30 25 2 3 | 61 137 | 26717 | -0.014263 | | 3 1 1 1 | 31 25 2 3 | 62 137 | 26718 | 0.012365 | | 3 1 1 1 | 5 25 3 3 | 67 137 | 26723 | -0.019721 | | 3 1 1 1 | 6 25 3 3 | 68 137 | 26724 | 0.012209 | | 3 1 1 1 | 15 25 3 3 | 77 137 | 26733 | -0.017705 | | 3 1 1 1 | 16 25 3 3 | 78 137 | 26734 | -0.008941 | | 3 1 1 1 | 23 25 3 3 | 85 137 | 26741 | -0.013481 | | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.008993 | | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.015890 | | 3 1 1 1 | 23 25 4 3 | 116 137 | 26772 | -0.017190 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.018889 | | 3 1 1 1 | 25 25 4 3 | 118 137 | 26774 | 0.023942 | | 3 1 1 1 | 26 25 4 3 | 119 137 | 26775 | -0.012389 | | 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.039988 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.013283 | | 3 1 1 1 | 31 25 4 3 | 124 137 | 26780 | 0.023698 | | 3 1 1 1 | 2 26 1 3 | 2 138 | 26854 | 0.020019 | | 3 1 1 1 | 3 26 1 3 | 3 138 | 26855 | -0.026185 | | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.040723 | | 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | -0.022979 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.042419 | | 3 1 1 1 | 10 26 1 3 | 10 138 | 26862 | -0.028055 | | 3 1 1 1 | 11 26 1 3 | 11 138 | 26863 | 0.022579 | | 3 1 1 1 | 14 26 1 3 | 14 138 | 26866 | -0.011450 | | 3 1 1 1 | 16 26 1 3 | 16 138 | 26868 | -0.017724 | | 3 1 1 1 | 18 26 1 3 | 18 138 | 26870 | 0.012392 | | 3 1 1 1 | 19 26 1 3 | 19 138 | 26871 | -0.014137 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.012306 | | 3 1 1 1 | 10 27 1 3 | 10 139 | 27058 | 0.012451 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.011480 | | 3 1 1 1 | 12 27 1 3 | 12 139 | 27060 | -0.018284 | | 3 1 1 1 | 13 27 1 3 | 13 139 | 27061 | 0.010075 | | 3 1 1 1 | 15 27 1 3 | 15 139 | 27063 | -0.027598 | | 3 1 1 1 | 18 27 1 3 | 18 139 | 27066 | -0.018777 | | 3 1 1 1 | 20 27 1 3 | 20 139 | 27068 | 0.022828 | | 3 1 1 1 | 22 27 1 3 | 22 139 | 27070 | 0.029928 | | 3 1 1 1 | 1 27 2 3 | 32 139 | 27080 | 0.015102 | | 3 1 1 1 | 30 27 2 3 | 61 139 | 27109 | -0.012257 | | 3 1 1 1 | 31 27 2 3 | 62 139 | 27110 | 0.017518 | | 3 1 1 1 | 1 27 3 3 | 63 139 | 27111 | -0.026715 | | 3 1 1 1 | 2 27 3 3 | 64 139 | 27112 | 0.016781 | | 3 1 1 1 | 5 27 3 3 | 67 139 | 27115 | -0.028991 | | 3 1 1 1 | 7 27 3 3 | 69 139 | 27117 | 0.017284 | | 3 1 1 1 | 8 27 3 3 | 70 139 | 27118 | -0.015789 | | 3 1 1 1 | 13 27 3 3 | 75 139 | 27123 | 0.012711 | | 3 1 1 1 | 16 27 3 3 | 78 139 | 27126 | 0.009842 | | 3 1 1 1 | 30 27 3 3 | 92 139 | 27140 | -0.015549 | | 3 1 1 1 | 31 27 3 3 | 93 139 | 27141 | 0.020207 | | 3 1 1 1 | 1 27 4 3 | 94 139 | 27142 | -0.028353 | | 3 1 1 1 | 2 27 4 3 | 95 139 | 27143 | 0.018261 | | 3 1 1 1 | 5 27 4 3 | 98 139 | 27146 | -0.030129 | | 3 1 1 1 | 7 27 4 3 | 100 139 | 27148 | 0.017340 | | 3 1 1 1 | 8 27 4 3 | 101 139 | 27149 | -0.016325 | | 3 1 1 1 | 13 27 4 3 | 106 139 | 27154 | 0.013137 | | 3 1 1 1 | 16 27 4 3 | 109 139 | 27157 | 0.009968 | | 3 1 1 1 | 12 28 4 3 | 105 140 | 27349 | 0.012793 | | 3 1 1 1 | 17 28 4 3 | 110 140 | 27354 | -0.009469 | | 3 1 1 1 | 19 28 4 3 | 112 140 | 27356 | -0.012706 | | 3 1 1 1 | 2 30 1 3 | 2 142 | 27638 | -0.009166 | | 3 1 1 1 | 4 30 1 3 | 4 142 | 27640 | 0.009182 | | 3 1 1 1 | 6 30 1 3 | 6 142 | 27642 | 0.011521 | | 3 1 1 1 | 20 30 2 3 | 51 142 | 27687 | -0.010190 | | 3 1 1 1 | 15 30 3 3 | 77 142 | 27713 | 0.008911 | | 3 1 1 1 | 16 30 3 3 | 78 142 | 27714 | -0.009798 | | 3 1 1 1 | 20 30 3 3 | 82 142 | 27718 | -0.011002 | | 4 1 2 1 | 13 36 1 2 | 137 92 | 17973 | 0.010806 | | 4 1 2 1 | 14 36 1 2 | 138 92 | 17974 | 0.008911 | | 4 1 2 1 | 1 25 1 3 | 125 137 | 26781 | 0.015345 | | 4 1 2 1 | 2 25 1 3 | 126 137 | 26782 | -0.031737 | | 4 1 2 1 | 4 25 1 3 | 128 137 | 26784 | -0.042141 | | 4 1 2 1 | 12 25 1 3 | 136 137 | 26792 | 0.009956 | | 4 1 2 1 | 14 25 1 3 | 138 137 | 26794 | -0.021028 | | 4 1 2 1 | 16 25 1 3 | 140 137 | 26796 | 0.009379 | | 1 1 3 1 | 3 36 1 2 | 143 92 | 17979 | 0.008970 | | 1 1 3 1 | 28 36 1 2 | 168 92 | 18004 | 0.010828 | | 1 1 3 1 | 29 36 1 2 | 169 92 | 18005 | 0.008923 | | 1 1 3 1 | 34 36 1 2 | 174 92 | 18010 | 0.008987 | | 1 1 3 1 | 3 25 1 3 | 143 137 | 26799 | 0.011955 | | 1 1 3 1 | 27 25 1 3 | 167 137 | 26823 | 0.017617 | | 1 1 3 1 | 28 25 1 3 | 168 137 | 26824 | -0.024234 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.039355 | | 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | -0.021981 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | 0.041503 | | 1 1 3 1 | 35 25 1 3 | 175 137 | 26831 | -0.027859 | | 1 1 3 1 | 36 25 1 3 | 176 137 | 26832 | 0.022207 | | 1 1 3 1 | 39 25 1 3 | 179 137 | 26835 | -0.011298 | | 1 1 3 1 | 41 25 1 3 | 181 137 | 26837 | -0.017421 | | 1 1 3 1 | 43 25 1 3 | 183 137 | 26839 | 0.012331 | | 1 1 3 1 | 44 25 1 3 | 184 137 | 26840 | -0.014031 | | 1 1 3 1 | 11 26 1 3 | 151 138 | 27003 | 0.009762 | | 1 1 3 1 | 12 26 1 3 | 152 138 | 27004 | -0.008822 | | 1 1 3 1 | 17 26 1 3 | 157 138 | 27009 | 0.013406 | | 1 1 3 1 | 18 26 1 3 | 158 138 | 27010 | -0.008929 | | 1 1 3 1 | 27 26 1 3 | 167 138 | 27019 | 0.012245 | | 1 1 3 1 | 35 26 1 3 | 175 138 | 27027 | 0.009192 | | 1 1 3 1 | 13 28 1 3 | 153 140 | 27397 | 0.012088 | | 1 1 3 1 | 17 28 1 3 | 157 140 | 27401 | 0.012761 | | 1 1 3 1 | 42 28 1 3 | 182 140 | 27426 | 0.010952 | | 1 1 3 1 | 43 28 1 3 | 183 140 | 27427 | -0.011469 | | 1 1 3 1 | 44 28 1 3 | 184 140 | 27428 | 0.014793 | | 1 1 3 1 | 48 28 1 3 | 188 140 | 27432 | 0.014427 | | 1 1 3 1 | 50 28 1 3 | 190 140 | 27434 | -0.008728 | | 1 1 3 1 | 55 29 1 3 | 195 141 | 27635 | -0.009918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.195265 Printed all double excitations greater than 0.008653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2314 % Double Excitation Contribution : 4.7686 % ||T1||/||T2|| : 4.4688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | -0.219825 | | 1 3 | 2 1 | 142 | | 0.494103 | | 1 3 | 3 1 | 143 | | 0.655616 | | 1 3 | 4 1 | 144 | | -0.324028 | | 1 3 | 7 1 | 147 | | 0.292046 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | -0.043759 | | 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | -0.045743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.195173 Printed all double excitations greater than 0.043674 ******************************************************************************* -------------------------- 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 0.2406934169 6.5496010443 2 0.3182699128 8.6605648787 3 0.3197096598 8.6997423885 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.122604141496950 @@ 3 2 -107.045027645640758 @@ 3 3 -107.043587898601956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3693 % Double Excitation Contribution (+/-): 0.4177 % / 1.2129 % ||T1||/||T2|| : 7.7669 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 | | 0.820727 | | 1 3 | 2 1 | 142 | | 0.443217 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.026630 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.028835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.198363 Printed all double excitations greater than 0.025539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4224 % Double Excitation Contribution (+/-): 0.4308 % / 1.1467 % ||T1||/||T2|| : 7.8987 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 | | -0.741805 | | 3 1 | 2 4 | 95 | | 0.536734 | | 3 1 | 3 4 | 96 | | -0.259058 | | 3 1 | 4 4 | 97 | | 0.204274 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | -0.005245 | | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007068 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.006138 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | -0.005728 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.009769 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.005744 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.006060 | | 3 1 1 1 | 15 25 3 3 | 77 137 | (+) 26733 | -0.005921 | | 3 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | 0.008773 | | 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.006677 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.007522 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008322 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.009428 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.011625 | | 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.006010 | | 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.019690 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.006601 | | 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.011664 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.007903 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.005035 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.011555 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.014631 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.019455 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.007559 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.010844 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.016825 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.020751 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.011660 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.013829 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.009294 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.011073 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.005623 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.006908 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.008723 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.005702 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.006109 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.005223 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.006961 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.005424 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.005914 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.006204 | | 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.008737 | | 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | 0.013839 | | 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | 0.009337 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011591 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.015296 | | 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.007811 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.006348 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.009069 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.013812 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.008679 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.014970 | | 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.008910 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.008149 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.006555 | | 3 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | -0.005068 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.005068 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.008384 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.008708 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.013522 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.008654 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.011988 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.015108 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.007249 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.008839 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.006889 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.008233 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | 0.005504 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.006667 | | 3 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | -0.005075 | | 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.006591 | | 3 1 1 1 | 17 28 4 3 | 110 140 | (-) 27354 | 0.005067 | | 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.006865 | | 3 1 1 1 | 6 30 1 3 | 6 142 | (-) 27642 | -0.005978 | | 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.005610 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.005636 | | 4 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005367 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.007618 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.015708 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.020891 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.010464 | | 1 1 3 1 | 28 36 1 2 | 168 92 | (-) 18004 | -0.005374 | | 1 1 3 1 | 3 25 1 3 | 143 137 | (-) 26799 | -0.005943 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | -0.008769 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.012063 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.019556 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.010944 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.020615 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.013802 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.011027 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.005609 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.008649 | | 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | -0.006111 | | 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | 0.006953 | | 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | -0.006887 | | 1 1 3 1 | 27 26 1 3 | 167 138 | (-) 27019 | -0.006293 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | -0.006556 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.006889 | | 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | -0.006016 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.006985 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | -0.007632 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.010474 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.016822 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.009431 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.017092 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.011571 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.009300 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.006790 | | 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | -0.005622 | | 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | 0.005138 | | 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | -0.005308 | | 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.005538 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.005450 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.007822 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.011731 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.007538 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.012393 | | 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | -0.007250 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.006901 | | 2 2 3 1 | 27 9 1 4 | 122 102 | (+) 68904 | -0.005259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198416 Printed all double excitations greater than 0.005024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4234 % Double Excitation Contribution (+/-): 0.4000 % / 1.1766 % ||T1||/||T2|| : 7.9012 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 | | -0.258800 | | 1 3 | 2 1 | 142 | | 0.480436 | | 1 3 | 3 1 | 143 | | 0.642768 | | 1 3 | 4 1 | 144 | | -0.343914 | | 1 3 | 7 1 | 147 | | 0.324059 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 26 2 4 | 39 194 | (-) 37867 | -0.006345 | | 3 1 1 1 | 8 38 2 4 | 39 206 | (-) 40219 | -0.005363 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | 0.005677 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.006819 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | -0.007075 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | 0.005488 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.009094 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.005260 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.009383 | | 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | 0.006233 | | 3 1 1 1 | 13 39 3 4 | 75 207 | (-) 40451 | -0.005946 | | 3 1 1 1 | 23 39 3 4 | 85 207 | (-) 40461 | -0.005630 | | 3 1 1 1 | 10 40 1 4 | 10 208 | (-) 40582 | 0.006535 | | 3 1 1 1 | 11 40 1 4 | 11 208 | (-) 40583 | -0.009187 | | 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | 0.015123 | | 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | -0.008309 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.016271 | | 3 1 1 1 | 18 40 1 4 | 18 208 | (-) 40590 | -0.012599 | | 3 1 1 1 | 19 40 1 4 | 19 208 | (-) 40591 | 0.009339 | | 3 1 1 1 | 22 40 1 4 | 22 208 | (-) 40594 | -0.005036 | | 3 1 1 1 | 24 40 1 4 | 24 208 | (-) 40596 | -0.006332 | | 3 1 1 1 | 26 40 1 4 | 26 208 | (-) 40598 | 0.006502 | | 3 1 1 1 | 16 41 1 4 | 16 209 | (-) 40784 | 0.005539 | | 3 1 1 1 | 18 41 1 4 | 18 209 | (-) 40786 | -0.005664 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.006826 | | 3 1 1 1 | 20 41 1 4 | 20 209 | (-) 40788 | 0.008033 | | 3 1 1 1 | 23 41 1 4 | 23 209 | (-) 40791 | 0.013741 | | 3 1 1 1 | 26 41 1 4 | 26 209 | (-) 40794 | 0.007452 | | 3 1 1 1 | 27 41 1 4 | 27 209 | (-) 40795 | 0.006578 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.010734 | | 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.013458 | | 3 1 1 1 | 9 41 2 4 | 40 209 | (-) 40808 | -0.006606 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | 0.007553 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.010222 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.017122 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | -0.009118 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.017421 | | 3 1 1 1 | 15 41 3 4 | 77 209 | (-) 40845 | -0.013028 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.009663 | | 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | -0.005095 | | 3 1 1 1 | 21 41 3 4 | 83 209 | (-) 40851 | -0.006577 | | 3 1 1 1 | 23 41 3 4 | 85 209 | (-) 40853 | 0.006500 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | 0.009084 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.012636 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.021075 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | -0.011661 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.022301 | | 3 1 1 1 | 15 41 4 4 | 108 209 | (-) 40876 | -0.016521 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.012790 | | 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | -0.006872 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | -0.008706 | | 3 1 1 1 | 23 41 4 4 | 116 209 | (-) 40884 | 0.008497 | | 3 1 1 1 | 24 41 4 4 | 117 209 | (-) 40885 | -0.006175 | | 3 1 1 1 | 12 42 4 4 | 105 210 | (+) 41069 | 0.005813 | | 3 1 1 1 | 20 42 4 4 | 113 210 | (-) 41077 | -0.006979 | | 3 1 1 1 | 25 42 4 4 | 118 210 | (-) 41082 | 0.005731 | | 3 1 1 1 | 27 42 4 4 | 120 210 | (-) 41084 | 0.007236 | | 3 1 1 1 | 2 43 1 4 | 2 211 | (-) 41162 | 0.007927 | | 3 1 1 1 | 3 43 1 4 | 3 211 | (-) 41163 | -0.006829 | | 3 1 1 1 | 8 43 1 4 | 8 211 | (-) 41168 | 0.005030 | | 3 1 1 1 | 8 47 2 4 | 39 215 | (-) 41983 | 0.008286 | | 3 1 1 1 | 12 47 2 4 | 43 215 | (-) 41987 | 0.008274 | | 3 1 1 1 | 14 47 2 4 | 45 215 | (-) 41989 | -0.007397 | | 3 1 1 1 | 7 47 3 4 | 69 215 | (-) 42013 | -0.005528 | | 3 1 1 1 | 8 47 3 4 | 70 215 | (-) 42014 | 0.008801 | | 3 1 1 1 | 9 47 3 4 | 71 215 | (-) 42015 | -0.005041 | | 3 1 1 1 | 12 47 3 4 | 74 215 | (-) 42018 | 0.009949 | | 3 1 1 1 | 14 47 3 4 | 76 215 | (-) 42020 | -0.008554 | | 3 1 1 1 | 15 47 3 4 | 77 215 | (-) 42021 | 0.005819 | | 3 1 1 1 | 11 48 3 4 | 73 216 | (+) 42213 | 0.007214 | | 3 1 1 1 | 13 55 3 4 | 75 223 | (+) 43587 | -0.005947 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.005403 | | 4 1 2 1 | 1 39 1 4 | 125 207 | (-) 40501 | 0.005561 | | 4 1 2 1 | 2 39 1 4 | 126 207 | (-) 40502 | 0.005523 | | 4 1 2 1 | 5 39 1 4 | 129 207 | (-) 40505 | 0.010411 | | 4 1 2 1 | 9 39 1 4 | 133 207 | (-) 40509 | 0.005469 | | 4 1 2 1 | 10 39 1 4 | 134 207 | (-) 40510 | -0.007682 | | 4 1 2 1 | 12 39 1 4 | 136 207 | (-) 40512 | -0.009831 | | 1 1 3 1 | 35 39 1 4 | 175 207 | (-) 40551 | 0.005553 | | 1 1 3 1 | 36 39 1 4 | 176 207 | (-) 40552 | -0.007319 | | 1 1 3 1 | 37 39 1 4 | 177 207 | (-) 40553 | 0.012904 | | 1 1 3 1 | 38 39 1 4 | 178 207 | (-) 40554 | -0.006305 | | 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | 0.013030 | | 1 1 3 1 | 43 39 1 4 | 183 207 | (-) 40559 | -0.010141 | | 1 1 3 1 | 44 39 1 4 | 184 207 | (-) 40560 | 0.007148 | | 1 1 3 1 | 19 40 1 4 | 159 208 | (-) 40731 | -0.005931 | | 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | 0.005346 | | 1 1 3 1 | 25 40 1 4 | 165 208 | (-) 40737 | -0.007892 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.006058 | | 1 1 3 1 | 35 40 1 4 | 175 208 | (-) 40747 | -0.007612 | | 1 1 3 1 | 20 42 1 4 | 160 210 | (-) 41124 | 0.005705 | | 1 1 3 1 | 21 42 1 4 | 161 210 | (-) 41125 | -0.009067 | | 1 1 3 1 | 22 42 1 4 | 162 210 | (-) 41126 | 0.005369 | | 1 1 3 1 | 25 42 1 4 | 165 210 | (-) 41129 | -0.009665 | | 1 1 3 1 | 27 42 1 4 | 167 210 | (-) 41131 | 0.006213 | | 1 1 3 1 | 28 42 1 4 | 168 210 | (-) 41132 | -0.005334 | | 1 1 3 1 | 51 42 1 4 | 191 210 | (-) 41155 | 0.006942 | | 1 1 3 1 | 52 42 1 4 | 192 210 | (-) 41156 | -0.010206 | | 1 1 3 1 | 53 42 1 4 | 193 210 | (-) 41157 | 0.006681 | | 1 1 3 1 | 56 42 1 4 | 196 210 | (-) 41160 | -0.011662 | | 1 1 3 1 | 47 46 1 4 | 187 214 | (-) 41935 | 0.006982 | | 1 1 3 1 | 54 46 1 4 | 194 214 | (-) 41942 | -0.006299 | | 1 1 3 1 | 6 52 1 4 | 146 220 | (+) 43070 | 0.008540 | | 1 1 3 1 | 7 52 1 4 | 147 220 | (+) 43071 | 0.011545 | | 1 1 3 1 | 8 52 1 4 | 148 220 | (+) 43072 | -0.005595 | | 3 2 1 2 | 25 1 1 1 | 25 225 | (+) 43929 | 0.006368 | | 3 2 1 2 | 22 2 4 1 | 115 226 | (+) 44215 | 0.005351 | | 3 2 1 2 | 8 4 1 1 | 8 228 | (+) 44500 | -0.006235 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.008832 | | 3 2 1 2 | 16 21 4 1 | 109 245 | (+) 47933 | -0.005413 | | 1 2 3 2 | 48 6 1 1 | 188 230 | (+) 45072 | -0.008086 | | 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | -0.011215 | | 1 2 3 2 | 50 6 1 1 | 190 230 | (+) 45074 | 0.005978 | | 1 2 3 2 | 51 13 1 1 | 191 237 | (+) 46447 | -0.005221 | | 1 2 3 2 | 3 22 1 1 | 143 246 | (-) 48163 | 0.006345 | | 4 1 1 2 | 10 27 3 1 | 42 151 | (+) 74998 | -0.006195 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | -0.008815 | | 4 1 1 2 | 8 30 4 1 | 56 154 | (+) 75390 | -0.005189 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | -0.007702 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | -0.006325 | | 4 1 1 2 | 14 35 1 1 | 14 159 | (+) 75978 | 0.010353 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.014495 | | 4 1 1 2 | 16 35 1 1 | 16 159 | (+) 75980 | -0.007455 | | 4 1 1 2 | 3 35 2 1 | 19 159 | (+) 75983 | 0.005909 | | 4 1 1 2 | 12 38 2 1 | 28 162 | (+) 76370 | -0.008393 | | 4 1 1 2 | 13 38 2 1 | 29 162 | (+) 76371 | -0.010869 | | 4 1 1 2 | 1 38 3 1 | 33 162 | (+) 76375 | -0.005779 | | 3 1 2 2 | 7 47 1 1 | 71 171 | (+) 77547 | -0.005309 | | 3 1 2 2 | 21 50 1 1 | 85 174 | (+) 77939 | 0.005325 | | 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | 0.006488 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.006636 | | 2 1 3 2 | 17 28 1 1 | 112 152 | (+) 75194 | 0.010070 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.014544 | | 2 1 3 2 | 19 28 1 1 | 114 152 | (+) 75196 | -0.006475 | | 2 1 3 2 | 22 28 1 1 | 117 152 | (+) 75199 | 0.005266 | | 2 1 3 2 | 3 39 1 1 | 98 163 | (+) 76566 | 0.005592 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.007839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198417 Printed all double excitations greater than 0.005022 ******************************************************************************* -------------------------- 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 0.3031466271 8.2490393417 2 0.3043967053 8.2830556996 3 0.3771873676 10.2637903796 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.060150931314553 @@ 4 2 -107.058900853123205 @@ 4 3 -106.986110190779939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0404 % Double Excitation Contribution : 4.9596 % ||T1||/||T2|| : 4.3775 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 | | 0.538207 | | 2 3 | 2 1 | 97 | | -0.366113 | | 3 2 | 1 1 | 65 | | 0.538206 | | 3 2 | 2 1 | 66 | | -0.366113 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.010707 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.010649 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.010649 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.010707 | | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.010052 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.009079 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.013132 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.010183 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.012582 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.016997 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.022737 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.036155 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.020673 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.037937 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.026478 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.021669 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.011612 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015119 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013530 | | 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | 0.010444 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.014727 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.019218 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.029692 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.016889 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.030139 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.020479 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.016611 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.011741 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.010249 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.015622 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.012575 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.016589 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.024555 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.015251 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.025951 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.016494 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014979 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.010740 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.009732 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.010658 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.013965 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.022537 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.013469 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | -0.009324 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.017973 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.022573 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | 0.011197 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.014727 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.019218 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.029692 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.016889 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.030139 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.020479 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.016611 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.010270 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.014799 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.010613 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.012623 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.015622 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.014979 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.010740 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.010403 | | 4 1 1 1 | 11 55 2 4 | 27 223 | 66415 | 0.009172 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.012714 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012394 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.009401 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.009732 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.010658 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.013965 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.022537 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.013469 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.009324 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.017973 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.022573 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011378 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.014646 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.020333 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.013168 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.020948 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.012260 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.011740 | | 3 1 2 1 | 12 40 1 3 | 76 152 | 57518 | 0.009172 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.012714 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.012394 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.010052 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.009079 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.013132 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.010183 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.012582 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.011741 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.010249 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.016997 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.022737 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.036155 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.020673 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.037937 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.026478 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.021669 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.011378 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.014646 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.020333 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.013168 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.020948 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.012260 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.011197 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.010270 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.014799 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.010613 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.012623 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.011134 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.010403 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.008959 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.009401 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.011612 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015120 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013530 | | 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | 0.010444 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.011740 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012575 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.016589 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.024555 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.015251 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.025951 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.016494 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.011134 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.008959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.194977 Printed all double excitations greater than 0.008908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2674 % Double Excitation Contribution : 4.7326 % ||T1||/||T2|| : 4.4866 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 | | -0.540545 | | 2 3 | 2 1 | 97 | | 0.365057 | | 3 2 | 1 1 | 65 | | 0.540545 | | 3 2 | 2 1 | 66 | | -0.365057 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.010771 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.010771 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010771 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | -0.010771 | | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.010071 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.009085 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.013174 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.010213 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.012632 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.014569 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.021135 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.035418 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.020143 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.037757 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.026515 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.021620 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.011599 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015096 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013544 | | 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | 0.010436 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.014569 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.019045 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.029594 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.016824 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.030208 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.020609 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.016676 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.008769 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.011813 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.010318 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.015598 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.008956 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.014172 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.023203 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.014408 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.025415 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.016331 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014753 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.010591 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.009770 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.010724 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.014025 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.022645 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.013528 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.009377 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.018060 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.022679 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.011250 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.014569 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.019045 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.029594 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.016824 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.030208 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.020609 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.016676 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.010249 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.014772 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.010602 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.012607 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.015598 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.014753 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.010591 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.010142 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.010471 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.011521 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.009438 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.009770 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.010724 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.014025 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.022645 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.013528 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.009377 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.018060 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.022679 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011046 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.014172 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.019962 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.012845 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.020791 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.012292 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.011674 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.010471 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.011521 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.010071 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.009085 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.013174 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.010213 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.012632 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.008769 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.011813 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.010318 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.014569 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.021135 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.035418 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.020143 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.037757 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.026515 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.021620 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.011046 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.014172 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.019962 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.012845 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.020791 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.012292 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.011250 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.010249 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.014772 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.010602 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.012607 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.010471 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.010142 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.009438 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.011599 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015096 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013544 | | 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | -0.010436 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.011674 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.008956 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.014172 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.023203 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.014408 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.025415 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.016331 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.010471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.195210 Printed all double excitations greater than 0.008702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2094 % Double Excitation Contribution : 4.7906 % ||T1||/||T2|| : 4.4580 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 | | 0.410148 | | 2 3 | 2 1 | 97 | | 0.515956 | | 3 2 | 1 1 | 65 | | 0.410212 | | 3 2 | 2 1 | 66 | | 0.516038 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 2 1 3 | 153 64 | 12501 | -0.010254 | | 1 2 3 1 | 49 2 1 3 | 189 64 | 12537 | -0.010223 | | 3 1 1 2 | 2 9 3 1 | 64 133 | 25936 | -0.010221 | | 3 1 1 2 | 2 45 3 1 | 64 169 | 32992 | 0.010252 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.010283 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.009776 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.012861 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.014886 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.027496 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.014019 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.028672 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.021769 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.016311 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.008763 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.011132 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.011108 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.011007 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.011388 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.022314 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.010468 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.022312 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.017334 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.012231 | | 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | 0.009591 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.021942 | | 4 1 1 1 | 12 38 1 3 | 12 150 | 57202 | 0.010990 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.013566 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.022756 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.034018 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.020497 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.036348 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.024959 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.020943 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011234 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.014655 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012860 | | 4 1 1 1 | 10 38 4 3 | 58 150 | 57248 | 0.010111 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.009277 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.009835 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.011154 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.009437 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.009854 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.017766 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.008867 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | -0.008954 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.013426 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.017085 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.011006 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.011387 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.022311 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.010466 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.022308 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.017331 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.012229 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.009124 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.009326 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.009876 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.013633 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.021535 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.013464 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.017566 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.021938 | | 4 1 1 1 | 10 52 4 4 | 58 220 | 66068 | 0.010989 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.020940 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.011232 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.014652 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012858 | | 4 1 1 1 | 9 53 1 4 | 9 221 | 66145 | 0.010110 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.009438 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.009856 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.017769 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.008869 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.008955 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.013428 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.017087 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.012522 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.009904 | | 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | 0.012120 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.010688 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.019652 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.027624 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.017099 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028868 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.019089 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.016172 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.011449 | | 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.009717 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.010282 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.009774 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.012860 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.014884 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.027492 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.014016 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.028668 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.021765 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.016308 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.010686 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.019649 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.027619 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.017096 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028864 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.019086 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.009125 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.009328 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.009877 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.013635 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.021538 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.013466 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.017569 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.009854 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.012115 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.008902 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.013569 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.008762 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.011130 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.011106 | | 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | 0.009590 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | 0.012520 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.009903 | | 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | 0.012118 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.016170 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.011447 | | 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.009715 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.013564 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.022752 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.034013 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.020494 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.036342 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.024955 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.009275 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.009833 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.011152 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.009853 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.012114 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.008901 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.013566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.195151 Printed all double excitations greater than 0.008755 ******************************************************************************* -------------------------- 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 0.3000654567 8.1651964293 2 0.3040019260 8.2723132090 3 0.3764283523 10.2431365212 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.063232101742969 @@ 4 2 -107.059295632403135 @@ 4 3 -106.986869206131573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4741 % Double Excitation Contribution (+/-): 0.3590 % / 1.1669 % ||T1||/||T2|| : 8.0334 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 | | 0.535392 | | 2 3 | 2 1 | 97 | | -0.376939 | | 3 2 | 1 1 | 65 | | 0.535394 | | 3 2 | 2 1 | 66 | | -0.376941 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.005267 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.005325 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | -0.005325 | | 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | 0.005267 | | 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | -0.004995 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.006533 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.005067 | | 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.006265 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.007132 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.010358 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.017442 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.009928 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018705 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.013158 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.010733 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.005768 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007519 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006727 | | 4 1 1 1 | 8 36 2 3 | 24 148 | (-) 56962 | -0.005213 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.005704 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008409 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.010423 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.014125 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.005586 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.007979 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.011972 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.014791 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.008345 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.010165 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.006599 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008200 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.005824 | | 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.005090 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.006759 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.008111 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.007126 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.011856 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.007293 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013112 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.008501 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007631 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.005524 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.005312 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.006005 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.006994 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.009470 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.011257 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.005796 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.006745 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007437 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008978 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009417 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011272 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | -0.005590 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.005704 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.008409 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.014125 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.007979 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.014791 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.010165 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008200 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.005362 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.006292 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.007702 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.005523 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.005420 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.006556 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.006759 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.008111 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007631 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.005524 | | 4 1 1 1 | 1 55 1 4 | 1 223 | (-) 66389 | 0.005208 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.005665 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006448 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.005312 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.006005 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.006994 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.009470 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.011257 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.005796 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.006745 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007437 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008978 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009417 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.011272 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.005839 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.005826 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.009521 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.006141 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.008182 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.010485 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.005010 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.006309 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.005942 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.005665 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006448 | | 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | -0.004995 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.006533 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.005067 | | 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.006265 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.005824 | | 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | 0.005090 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.007132 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.010357 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.017442 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.009928 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.018705 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.013158 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.010733 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.005839 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.009521 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.006141 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.010485 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.006309 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.005590 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.005362 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.006292 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.007702 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.005523 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.005420 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006556 | | 2 1 3 1 | 17 40 1 3 | 112 152 | (-) 57554 | 0.005208 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.005768 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007519 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006727 | | 2 1 3 1 | 6 50 1 4 | 101 218 | (-) 65859 | -0.005213 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.005942 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.007126 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.011856 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.007293 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013112 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.008501 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.010423 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.005826 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.005586 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.011972 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.008182 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.008345 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.005010 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.006599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9314 Printed all single excitations greater than 0.198468 Printed all double excitations greater than 0.004941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4016 % Double Excitation Contribution (+/-): 0.3709 % / 1.2275 % ||T1||/||T2|| : 7.8461 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 | | -0.548332 | | 2 3 | 2 1 | 97 | | 0.371240 | | 3 2 | 1 1 | 65 | | 0.548330 | | 3 2 | 2 1 | 66 | | -0.371239 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.005419 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.005419 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005419 | | 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | -0.005419 | | 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | -0.005124 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | 0.005060 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.006688 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.005188 | | 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.006406 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008567 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.011473 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.018329 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.010475 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.019308 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.013512 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011045 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.005927 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007723 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006907 | | 4 1 1 1 | 8 36 2 3 | 24 148 | (-) 56962 | -0.005347 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.005943 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008740 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.011003 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.014577 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.005901 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.008224 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.012567 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.015143 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.008655 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.010376 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.006876 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008372 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.005926 | | 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.005192 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.006615 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007942 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006243 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.008221 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.012320 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.007599 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013122 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.008399 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007588 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.005476 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.005435 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.006133 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.007135 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.009674 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.011500 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.005904 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.006873 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007586 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.009166 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009609 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.011508 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.005707 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.005944 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.008740 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.014577 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.008224 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.015143 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.010376 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.008372 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.005260 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.006159 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.007542 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.005413 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.005303 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006426 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.006615 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.007942 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007588 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.005476 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.006244 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.006270 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.005435 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.006133 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.007135 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.009674 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.011499 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.005904 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.006873 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007586 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.009166 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009609 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.011507 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.005968 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.005997 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.009515 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.006208 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.008418 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.010343 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.006135 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.005843 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006244 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006270 | | 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | 0.005124 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.005060 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.006688 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.005188 | | 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | 0.006406 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.005926 | | 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | -0.005192 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.008567 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.011473 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.018329 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.010475 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.019308 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.013512 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.011045 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.005968 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.009515 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.006208 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.010343 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.006135 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.005707 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.005260 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.006159 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.007542 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.005413 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.005303 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006426 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.005927 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007723 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006907 | | 2 1 3 1 | 6 50 1 4 | 101 218 | (-) 65859 | 0.005348 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.005843 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006243 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.008221 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.012320 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.007599 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.013122 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.008399 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.011003 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.005997 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.005901 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.012567 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008418 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.008655 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.006876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.005057 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3755 % Double Excitation Contribution (+/-): 0.4143 % / 1.2103 % ||T1||/||T2|| : 7.7818 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 | | 0.431665 | | 2 3 | 2 1 | 97 | | 0.510666 | | 3 2 | 1 1 | 65 | | 0.431601 | | 3 2 | 2 1 | 66 | | 0.510578 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.005402 | | 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.005137 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.005760 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.009138 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.014539 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.007943 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.015207 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.011400 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.008631 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.005873 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.005833 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011290 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.007602 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.010621 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.011826 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.006921 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.006194 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.010226 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.011890 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.007679 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.009058 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.005326 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.006501 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.009051 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.010888 | | 4 1 1 1 | 12 38 1 3 | 12 150 | (-) 57202 | -0.005452 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008115 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.009428 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.016698 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.009357 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017795 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.012378 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.010274 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.005533 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.007230 | | 4 1 1 1 | 9 38 4 3 | 57 150 | (-) 57247 | 0.006352 | | 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | 0.005460 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.005183 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.008007 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.009316 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.005851 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.007057 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.007501 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.008976 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.007603 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.011828 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.006194 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.011892 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.009060 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.006502 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.005695 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.006786 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.008907 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.010700 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.005698 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.006691 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.007178 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008722 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.009053 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.010890 | | 4 1 1 1 | 10 52 4 4 | 58 220 | (-) 66068 | -0.005453 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.010276 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.005534 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007231 | | 4 1 1 1 | 8 53 1 4 | 8 221 | (-) 66144 | 0.006353 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.005182 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.008006 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.009315 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.005850 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.007056 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.007500 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.008974 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | -0.006202 | | 3 1 2 1 | 13 37 1 3 | 77 149 | (-) 57141 | -0.006004 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.007086 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.007471 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.010964 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.013533 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.007541 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011323 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014074 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.007760 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.009489 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006301 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007910 | | 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | -0.005633 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.005402 | | 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.005137 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.005761 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.009139 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.014541 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.007944 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.015209 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.011402 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.008633 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011291 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007087 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.007473 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.013535 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.007542 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014076 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.009491 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.005694 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.006785 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.008905 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.010698 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.005697 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.006690 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.007177 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008720 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.006018 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.006702 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.005874 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.005833 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | -0.006203 | | 2 1 3 1 | 28 51 1 4 | 123 219 | (-) 66007 | -0.006005 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007912 | | 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | -0.005634 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.008116 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.009430 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.016701 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.009359 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017798 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.012381 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.010622 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.010966 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.006922 | | 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | 0.005460 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.006019 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.010227 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011326 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.006703 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.007680 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.007761 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.005327 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.198369 Printed all double excitations greater than 0.005098 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 : -107.3632975584041986 Iter. 1: Coupled cluster CC3 energy : -107.3748952642791039 Iter. 2: Coupled cluster CC3 energy : -107.3742225076786525 Iter. 3: Coupled cluster CC3 energy : -107.3743402878652518 Iter. 4: Coupled cluster CC3 energy : -107.3744332245192084 Iter. 5: Coupled cluster CC3 energy : -107.3744441356119523 Iter. 6: Coupled cluster CC3 energy : -107.3744342870707982 Iter. 7: Coupled cluster CC3 energy : -107.3744349303596124 Iter. 8: Coupled cluster CC3 energy : -107.3744359283471823 Iter. 9: Coupled cluster CC3 energy : -107.3744356212631601 Iter. 10: Coupled cluster CC3 energy : -107.3744357175241362 Iter. 11: Coupled cluster CC3 energy : -107.3744357432947822 Iter. 12: Coupled cluster CC3 energy : -107.3744357088022099 Iter. 13: Coupled cluster CC3 energy : -107.3744357088911130 CC3 energy converged to within 0.10D-07 is -107.374435708891 Final 2-norm of the CC vector function: 1.83617136D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9905779197 Total RSTAR energy: -107.3632975584 Total CC3 energy: -107.3744357089 +--------------------------------------------+ ! 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= 0.318616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2539181544 6.9094644579 2 0.3011116741 8.1936654530 3 0.3130585866 8.5187574797 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.120517554467853 @@ 1 2 -107.073324034827877 @@ 1 3 -107.061377122309608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5093 % Double Excitation Contribution : 9.4907 % ||T1||/||T2|| : 3.0881 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 | | 0.799100 | | 1 1 | 2 4 | 170 | | 0.414502 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.062368 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.078512 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.067396 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.078512 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.067396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9142 Printed all single excitations greater than 0.190273 Printed all double excitations greater than 0.061614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4637 % Double Excitation Contribution : 8.5363 % ||T1||/||T2|| : 3.2733 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 | | -0.526987 | | 2 2 | 2 1 | 226 | | 0.361172 | | 3 3 | 1 1 | 256 | | 0.526987 | | 3 3 | 2 1 | 257 | | -0.361172 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.062648 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.062648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9078 Printed all single excitations greater than 0.191273 Printed all double excitations greater than 0.058434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9535 % Double Excitation Contribution : 10.0465 % ||T1||/||T2|| : 2.9923 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 | | 0.569437 | | 2 2 | 2 1 | 226 | | -0.323157 | | 3 3 | 1 1 | 256 | | 0.569437 | | 3 3 | 2 1 | 257 | | -0.323157 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.065480 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.065480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9306 Printed all single excitations greater than 0.189688 Printed all double excitations greater than 0.063392 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= 0.313059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253937 6.909976 2 0.301119 8.193870 3 0.313080 8.519351 Converged root to diff. -0.000022 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.061355318517244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5345 % Double Excitation Contribution : 9.4655 % ||T1||/||T2|| : 3.0927 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 | | 0.799220 | | 1 1 | 2 4 | 170 | | 0.414539 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.062296 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.078341 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.067322 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.078341 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.067322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9142 Printed all single excitations greater than 0.190299 Printed all double excitations greater than 0.061532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4799 % Double Excitation Contribution : 8.5201 % ||T1||/||T2|| : 3.2767 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 | | -0.527066 | | 2 2 | 2 1 | 226 | | 0.361167 | | 3 3 | 1 1 | 256 | | 0.527066 | | 3 3 | 2 1 | 257 | | -0.361167 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.062565 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.062565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9079 Printed all single excitations greater than 0.191290 Printed all double excitations greater than 0.058378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9801 % Double Excitation Contribution : 10.0199 % ||T1||/||T2|| : 2.9967 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 | | 0.569531 | | 2 2 | 2 1 | 226 | | -0.323186 | | 3 3 | 1 1 | 256 | | 0.569531 | | 3 3 | 2 1 | 257 | | -0.323186 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.065375 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.065375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9307 Printed all single excitations greater than 0.189716 Printed all double excitations greater than 0.063308 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= 0.301119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253979 6.911113 2 0.301133 8.194255 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.073302370102439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5875 % Double Excitation Contribution : 9.4125 % ||T1||/||T2|| : 3.1023 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 | | 0.799469 | | 1 1 | 2 4 | 170 | | 0.414647 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.062149 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.077976 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.067164 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.077976 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.067164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9144 Printed all single excitations greater than 0.190355 Printed all double excitations greater than 0.061360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5141 % Double Excitation Contribution : 8.4859 % ||T1||/||T2|| : 3.2839 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 | | -0.527203 | | 2 2 | 2 1 | 226 | | 0.361199 | | 3 3 | 1 1 | 256 | | 0.527203 | | 3 3 | 2 1 | 257 | | -0.361199 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.062382 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.062382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9081 Printed all single excitations greater than 0.191326 Printed all double excitations greater than 0.058261 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254147 6.915687 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254147 6.915691 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.120288721713735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7850 % Double Excitation Contribution : 9.2150 % ||T1||/||T2|| : 3.1388 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 | | 0.800219 | | 1 1 | 2 4 | 170 | | 0.415276 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | -0.061595 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.076590 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.066541 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.076590 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.066541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9150 Printed all single excitations greater than 0.190562 Printed all double excitations greater than 0.060712 -------------------------- 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= 0.300067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2520771824 6.8593690613 2 0.2944707028 8.0129554313 3 0.2989417712 8.1346193922 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.122358526473818 @@ 1 2 -107.079965006135723 @@ 1 3 -107.075493937703229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3113 % Double Excitation Contribution (+/-): 1.3152 % / 2.3735 % ||T1||/||T2|| : 5.1097 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 | | 0.813174 | | 1 1 | 2 4 | 170 | | 0.431163 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.039621 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.039621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9221 Printed all single excitations greater than 0.196277 Printed all double excitations greater than 0.038412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2495 % Double Excitation Contribution (+/-): 1.1726 % / 1.5779 % ||T1||/||T2|| : 5.9462 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 | | 0.516356 | | 2 2 | 2 1 | 226 | | -0.378138 | | 2 2 | 3 1 | 227 | | 0.209692 | | 3 3 | 1 1 | 256 | | 0.516356 | | 3 3 | 2 1 | 257 | | -0.378138 | | 3 3 | 3 1 | 258 | | 0.209692 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.007201 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.007047 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.007942 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.008219 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.007956 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.008526 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.007939 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.008353 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.010180 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.010590 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.007687 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.007983 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.014692 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.016055 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009995 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.010974 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.008138 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.008747 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.006906 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.007229 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009779 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.011151 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007355 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008252 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011242 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.012854 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008439 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.009490 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.007201 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.007047 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.007942 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.008219 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.007956 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.008526 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.007939 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.008353 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.010180 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.010590 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.007687 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.007983 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.014692 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.016055 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009995 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.010974 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.008138 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.008747 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | 0.006906 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.007229 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.009779 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.011151 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007355 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008252 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.011242 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.012854 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.008439 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.009490 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.008460 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.022296 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.012093 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023153 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.014919 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012101 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007801 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.012695 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.006848 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.016025 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.009765 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008769 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.006661 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.023519 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.023450 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.007699 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.025603 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.019869 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.014997 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.010600 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.018627 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.019388 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.010276 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.011922 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008390 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.009528 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.023450 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.007699 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021893 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.019713 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.011189 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.013221 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.013801 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.013335 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.007545 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006909 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.025603 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.019869 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.019713 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.011189 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.014074 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.008495 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.007370 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.014997 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.010600 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.013221 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.008495 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.007495 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.018627 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.019388 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.013801 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.013335 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.007370 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.010276 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.011922 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.007545 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008390 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.009528 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.006909 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.008460 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.022296 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.012093 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.023153 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.014919 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.012101 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007801 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.012695 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.006848 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.016025 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.009765 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.008769 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.006661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197230 Printed all double excitations greater than 0.006634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0865 % Double Excitation Contribution (+/-): 0.7297 % / 2.1838 % ||T1||/||T2|| : 5.7726 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 | | 0.533112 | | 2 2 | 2 1 | 226 | | -0.374831 | | 3 3 | 1 1 | 256 | | -0.533112 | | 3 3 | 2 1 | 257 | | 0.374831 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.007587 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.008043 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.008620 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.008214 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.008820 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.008067 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.008954 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.010251 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.011153 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.007310 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.008218 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.014981 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.016796 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009655 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.011130 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.008216 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.009159 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.007370 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009982 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.011624 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007135 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008328 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011458 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.013386 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008168 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.009560 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.007587 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.008043 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.008620 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.008214 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.008820 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.008067 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.008954 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.010251 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.011153 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | -0.007310 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.008218 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.014981 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.016796 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.009655 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.011130 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.008216 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.009159 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.007370 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.009982 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.011624 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007135 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.008328 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011458 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013386 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008168 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009560 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009129 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.023667 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.012785 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.024241 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.015531 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012601 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.008104 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.013176 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.007034 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.016276 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.009801 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008830 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.025679 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.007820 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.025517 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.019583 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.028342 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.010320 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.016709 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.018123 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021712 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.010617 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.012454 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008432 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010257 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.007820 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.025517 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.023352 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.010713 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.021133 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.014158 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.012168 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.015457 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.007559 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007439 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.019583 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.028342 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.010713 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.021133 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.014388 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | 0.008926 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.007677 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.010320 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.016709 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.014158 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | 0.008926 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | -0.007812 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018123 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021712 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.012168 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.015457 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.007677 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.010617 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.012454 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.007559 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.008432 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.010257 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007439 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.009129 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.023667 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.012785 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.024241 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.015531 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.012601 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008104 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.013176 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.007034 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.016276 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.009801 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9333 Printed all single excitations greater than 0.197065 Printed all double excitations greater than 0.006828 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= 0.298942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252063 6.858981 2 0.294460 8.012654 3 0.298931 8.134314 Converged root to diff. 0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.075505145409622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3113 % Double Excitation Contribution (+/-): 1.3152 % / 2.3735 % ||T1||/||T2|| : 5.1097 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 | | 0.813174 | | 1 1 | 2 4 | 170 | | 0.431163 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.039621 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.039621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9221 Printed all single excitations greater than 0.196277 Printed all double excitations greater than 0.038412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2495 % Double Excitation Contribution (+/-): 1.1726 % / 1.5779 % ||T1||/||T2|| : 5.9462 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 | | 0.516356 | | 2 2 | 2 1 | 226 | | -0.378138 | | 2 2 | 3 1 | 227 | | 0.209692 | | 3 3 | 1 1 | 256 | | 0.516356 | | 3 3 | 2 1 | 257 | | -0.378138 | | 3 3 | 3 1 | 258 | | 0.209692 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.007201 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.007047 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.007942 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.008219 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.007956 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.008526 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.007939 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.008353 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.010180 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.010590 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.007687 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.007983 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.014692 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.016055 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009995 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.010974 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.008138 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.008747 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.006906 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.007229 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009779 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.011151 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007355 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008252 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011242 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.012854 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008439 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.009490 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.007201 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.007047 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.007942 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.008219 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.007956 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.008526 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.007939 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.008353 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.010180 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.010590 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.007687 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.007983 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.014692 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.016055 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009995 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.010974 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.008138 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.008747 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | 0.006906 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.007229 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.009779 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.011151 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007355 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008252 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.011242 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.012854 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.008439 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.009490 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.008460 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.022296 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.012093 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023153 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.014919 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012101 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007801 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.012695 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.006848 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.016025 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.009765 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008769 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.006661 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.023520 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.023450 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.007699 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.025603 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.019869 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.014997 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.010600 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.018627 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.019388 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.010276 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.011922 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008390 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.009528 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.023450 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.007699 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021893 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.019713 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.011189 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.013221 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.013801 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.013335 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.007545 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006909 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.025603 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.019869 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.019713 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.011189 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.014074 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.008495 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.007370 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.014997 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.010600 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.013221 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.008495 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.007495 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.018627 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.019388 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.013801 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.013335 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.007370 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.010276 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.011922 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.007545 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008390 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.009528 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.006909 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.008460 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.022296 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.012093 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.023153 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.014919 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.012101 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007801 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.012695 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.006848 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.016025 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.009765 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.008769 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.006661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197230 Printed all double excitations greater than 0.006634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0865 % Double Excitation Contribution (+/-): 0.7297 % / 2.1838 % ||T1||/||T2|| : 5.7726 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 | | 0.533112 | | 2 2 | 2 1 | 226 | | -0.374831 | | 3 3 | 1 1 | 256 | | -0.533112 | | 3 3 | 2 1 | 257 | | 0.374831 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.007587 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.008043 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.008620 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.008214 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.008820 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.008067 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.008954 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.010251 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.011153 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.007310 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.008218 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.014981 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.016796 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009655 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.011130 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.008216 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.009159 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.007370 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009982 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.011624 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007135 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008328 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011458 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.013386 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008168 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.009560 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.007587 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.008043 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.008620 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.008214 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.008820 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.008067 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.008954 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.010251 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.011153 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | -0.007310 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.008218 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.014981 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.016796 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.009655 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.011130 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.008216 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.009159 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.007370 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.009982 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.011624 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.007135 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.008328 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011458 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013386 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.008168 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009560 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009129 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.023667 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.012785 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.024241 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.015531 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012601 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.008104 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.013176 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.007034 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.016276 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.009801 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008830 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.025679 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.007820 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.025517 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.019583 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.028342 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.010320 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.016709 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.018123 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021712 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.010617 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.012454 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008432 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010257 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.007820 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.025517 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.023352 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.010713 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.021133 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.014158 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.012168 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.015457 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.007559 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007439 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.019583 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.028342 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.010713 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.021133 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.014388 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | 0.008926 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.007677 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.010320 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.016709 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.014158 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | 0.008926 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | -0.007812 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018123 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021712 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.012168 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.015457 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.007677 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.010617 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.012454 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.007559 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.008432 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.010257 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007439 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.009129 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.023667 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.012785 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.024241 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.015531 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.012601 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008104 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.013176 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.007034 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.016276 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.009801 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9333 Printed all single excitations greater than 0.197065 Printed all double excitations greater than 0.006828 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= 0.294460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252091 6.859756 2 0.294477 8.013139 Converged root to diff. -0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.079958269785465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3228 % Double Excitation Contribution (+/-): 1.3102 % / 2.3670 % ||T1||/||T2|| : 5.1180 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 | | 0.813227 | | 1 1 | 2 4 | 170 | | 0.431150 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.039532 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.039532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9221 Printed all single excitations greater than 0.196288 Printed all double excitations greater than 0.038352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2553 % Double Excitation Contribution (+/-): 1.1695 % / 1.5751 % ||T1||/||T2|| : 5.9527 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 | | 0.516390 | | 2 2 | 2 1 | 226 | | -0.378139 | | 2 2 | 3 1 | 227 | | 0.209680 | | 3 3 | 1 1 | 256 | | 0.516390 | | 3 3 | 2 1 | 257 | | -0.378139 | | 3 3 | 3 1 | 258 | | 0.209680 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.007198 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.007031 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.007924 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.008202 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.007940 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.008510 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.007923 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.008337 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.010164 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.010575 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.007677 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.007974 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.014672 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.016035 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009984 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.010964 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.008130 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.008739 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.006900 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.007224 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009771 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.011144 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007350 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008248 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011236 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.012848 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008435 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.009487 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.007198 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.007031 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | -0.007924 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.008202 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.007940 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.008510 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.007923 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.008337 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.010164 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.010575 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.007677 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.007974 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.014672 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.016035 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009984 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.010964 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.008130 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.008739 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | 0.006900 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | -0.007224 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.009771 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.011144 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007350 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008248 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.011236 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.012848 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.008435 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.009487 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.008443 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.022257 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.012075 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023134 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.014912 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012096 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007800 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.012677 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.006840 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.016013 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.009761 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008766 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.006657 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.023460 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.023400 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.007682 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.025556 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.019832 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.014974 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.010583 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.018609 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.019369 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.010269 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.011915 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008386 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.009524 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.023400 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.007682 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021853 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.019685 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.011170 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.013202 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.013789 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.013324 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.007542 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006906 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.025556 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.019832 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.019685 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.011170 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.014060 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.008487 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.007366 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.014974 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.010583 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.013202 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.008487 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.007486 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.018609 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.019369 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.013789 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.013324 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.007366 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.010269 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.011915 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.007542 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008386 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.009524 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.006906 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.008443 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.022257 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.012075 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.023134 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.014912 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.012096 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007800 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.012677 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.006840 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.016013 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.009761 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.008766 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.006657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197236 Printed all double excitations greater than 0.006627 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252220 6.863250 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252221 6.863293 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.122214334850099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4058 % Double Excitation Contribution (+/-): 1.2725 % / 2.3217 % ||T1||/||T2|| : 5.1790 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 | | 0.813485 | | 1 1 | 2 4 | 170 | | 0.431381 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.038901 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.038901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9224 Printed all single excitations greater than 0.196373 Printed all double excitations greater than 0.037917 ******************************************************************************* -------------------------- 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= 0.323424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2392672865 6.5107940630 2 0.3170831994 8.6282727663 3 0.3212307988 8.7411346860 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.135168422347647 @@ 2 2 -107.057352509459548 @@ 2 3 -107.053204910100476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5666 % Double Excitation Contribution : 9.4334 % ||T1||/||T2|| : 3.0985 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 | | 0.799804 | | 1 2 | 2 1 | 126 | | 0.414611 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.086495 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.077477 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.077317 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.065596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9140 Printed all single excitations greater than 0.190333 Printed all double excitations greater than 0.061428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1705 % Double Excitation Contribution : 8.8295 % ||T1||/||T2|| : 3.2134 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 | | -0.736316 | | 2 1 | 2 4 | 95 | | 0.517493 | | 2 1 | 3 4 | 96 | | -0.234758 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.070299 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.060103 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.071355 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | 0.061026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.190967 Printed all double excitations greater than 0.059429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2081 % Double Excitation Contribution : 8.7919 % ||T1||/||T2|| : 3.2209 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 | | -0.209175 | | 1 2 | 2 1 | 126 | | 0.488146 | | 1 2 | 3 1 | 127 | | 0.645357 | | 1 2 | 4 1 | 128 | | -0.327779 | | 1 2 | 7 1 | 131 | | 0.286305 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | -0.068393 | | 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | -0.060343 | | 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | -0.061019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.191006 Printed all double excitations greater than 0.059302 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= 0.321231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239275 6.511012 2 0.317089 8.628433 3 0.321236 8.741273 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.053199836348782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5754 % Double Excitation Contribution : 9.4246 % ||T1||/||T2|| : 3.1001 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 | | 0.799840 | | 1 2 | 2 1 | 126 | | 0.414644 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.086441 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.077450 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.077262 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.065570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9140 Printed all single excitations greater than 0.190342 Printed all double excitations greater than 0.061399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1783 % Double Excitation Contribution : 8.8217 % ||T1||/||T2|| : 3.2149 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 | | -0.736370 | | 2 1 | 2 4 | 95 | | 0.517494 | | 2 1 | 3 4 | 96 | | -0.234761 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.070252 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.060081 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.071307 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | 0.061003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.190975 Printed all double excitations greater than 0.059403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2155 % Double Excitation Contribution : 8.7845 % ||T1||/||T2|| : 3.2224 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 | | -0.209201 | | 1 2 | 2 1 | 126 | | 0.488159 | | 1 2 | 3 1 | 127 | | 0.645382 | | 1 2 | 4 1 | 128 | | -0.327783 | | 1 2 | 7 1 | 131 | | 0.286318 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | -0.068351 | | 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | -0.060324 | | 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | -0.060977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.191014 Printed all double excitations greater than 0.059277 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= 0.317089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239282 6.511203 2 0.317095 8.628580 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.057341205104919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5921 % Double Excitation Contribution : 9.4079 % ||T1||/||T2|| : 3.1031 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 | | 0.799911 | | 1 2 | 2 1 | 126 | | 0.414685 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.086333 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.077402 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.077134 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.065517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9141 Printed all single excitations greater than 0.190360 Printed all double excitations greater than 0.061345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1929 % Double Excitation Contribution : 8.8071 % ||T1||/||T2|| : 3.2178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.736449 | | 2 1 | 2 4 | 95 | | 0.517504 | | 2 1 | 3 4 | 96 | | -0.234797 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.070144 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.060036 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.071203 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | 0.060958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.190990 Printed all double excitations greater than 0.059354 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239466 6.516191 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239466 6.516193 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.134970020079805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8806 % Double Excitation Contribution : 9.1194 % ||T1||/||T2|| : 3.1568 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 | | 0.801179 | | 1 2 | 2 1 | 126 | | 0.415377 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.084503 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.076571 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.075023 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.064574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9150 Printed all single excitations greater than 0.190663 Printed all double excitations greater than 0.060397 ******************************************************************************* -------------------------- 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= 0.319710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2378060857 6.4710327663 2 0.3154290339 8.5832606318 3 0.3181826056 8.6581891296 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.136629623158470 @@ 2 2 -107.059006675013862 @@ 2 3 -107.056253103304101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5857 % Double Excitation Contribution (+/-): 1.0013 % / 2.4130 % ||T1||/||T2|| : 5.3187 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 | | 0.815763 | | 1 2 | 2 1 | 126 | | 0.436028 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.043255 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.039070 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.039369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.196556 Printed all double excitations greater than 0.036956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7513 % Double Excitation Contribution (+/-): 1.0165 % / 2.2322 % ||T1||/||T2|| : 5.4572 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 | | -0.745596 | | 2 1 | 2 4 | 95 | | 0.537785 | | 2 1 | 3 4 | 96 | | -0.251270 | | 2 1 | 4 4 | 97 | | 0.203910 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.009203 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007659 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.011581 | | 2 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | 0.009154 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.008429 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.007546 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.013283 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.014337 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.015060 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.017914 | | 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.009320 | | 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.028271 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.008935 | | 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.015456 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | 0.017686 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.018545 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.023002 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024244 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.032823 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.035489 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.018410 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.019679 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.026557 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.030393 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.014784 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.017223 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.012115 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.013817 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007564 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.009629 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.009268 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.009751 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.009631 | | 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.013069 | | 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | 0.019355 | | 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | 0.012195 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.014354 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.017787 | | 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.007828 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.011582 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.016431 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.016492 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.023678 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.008279 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.014586 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.018238 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021628 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | 0.009129 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.010700 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.008906 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010208 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007495 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.011999 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.012713 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.016132 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.017103 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.022037 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.024095 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.013741 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.014643 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018735 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021499 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.008968 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.010810 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008903 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010106 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007346 | | 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.008218 | | 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007441 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007531 | | 2 1 1 1 | 16 30 3 3 | 78 142 | (-) 27714 | 0.007691 | | 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007534 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.009331 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019756 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.024469 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.010365 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | -0.017778 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.011026 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.023720 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.028593 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.035282 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.014624 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.019544 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.026212 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.030529 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.014980 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.017244 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.012113 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.013875 | | 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | -0.008067 | | 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | -0.008758 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.008631 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.007782 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.009730 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | 0.008431 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | -0.009597 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.007318 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.008674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.196724 Printed all double excitations greater than 0.007210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8496 % Double Excitation Contribution (+/-): 0.9197 % / 2.2307 % ||T1||/||T2|| : 5.5445 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 | | -0.245340 | | 1 2 | 2 1 | 126 | | 0.485117 | | 1 2 | 3 1 | 127 | | 0.642227 | | 1 2 | 4 1 | 128 | | -0.350396 | | 1 2 | 7 1 | 131 | | 0.318793 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | -0.007282 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | 0.009535 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.014298 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.008235 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.012347 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | -0.008856 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | 0.009039 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.012674 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.012316 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | -0.007279 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | 0.007652 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | 0.009656 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | -0.010249 | | 2 1 1 1 | 23 16 2 4 | 54 184 | (-) 35922 | 0.007137 | | 2 1 1 1 | 25 16 2 4 | 56 184 | (-) 35924 | -0.007963 | | 2 1 1 1 | 26 16 2 4 | 57 184 | (-) 35925 | 0.009384 | | 2 1 1 1 | 27 16 2 4 | 58 184 | (-) 35926 | 0.008919 | | 2 1 1 1 | 30 16 2 4 | 61 184 | (-) 35929 | 0.015643 | | 2 1 1 1 | 3 16 3 4 | 65 184 | (-) 35933 | 0.007212 | | 2 1 1 1 | 4 16 3 4 | 66 184 | (-) 35934 | -0.010034 | | 2 1 1 1 | 6 16 3 4 | 68 184 | (-) 35936 | -0.011731 | | 2 1 1 1 | 14 16 4 4 | 107 184 | (-) 35975 | 0.011787 | | 2 1 1 1 | 15 16 4 4 | 108 184 | (-) 35976 | -0.015912 | | 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | 0.024067 | | 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | -0.013233 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.021797 | | 2 1 1 1 | 22 16 4 4 | 115 184 | (-) 35983 | -0.015173 | | 2 1 1 1 | 23 16 4 4 | 116 184 | (-) 35984 | 0.011146 | | 2 1 1 1 | 29 17 3 4 | 91 185 | (-) 36155 | -0.007660 | | 2 1 1 1 | 4 17 4 4 | 97 185 | (-) 36161 | -0.009231 | | 2 1 1 1 | 14 17 4 4 | 107 185 | (-) 36171 | -0.007907 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | 0.016561 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.022028 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.033534 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | -0.018536 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.029866 | | 2 1 1 1 | 9 18 1 4 | 9 186 | (-) 36269 | -0.019708 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.015214 | | 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | -0.007647 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | -0.009249 | | 2 1 1 1 | 17 18 1 4 | 17 186 | (-) 36277 | 0.008376 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | -0.014727 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | 0.015614 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | 0.018963 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.020194 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.027777 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.030326 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | 0.014774 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | -0.016199 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.022132 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.025196 | | 2 1 1 1 | 9 18 2 4 | 40 186 | (+) 36300 | 0.013911 | | 2 1 1 1 | 9 18 2 4 | 40 186 | (-) 36300 | -0.016204 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.010056 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.012018 | | 2 1 1 1 | 15 18 2 4 | 46 186 | (-) 36306 | -0.007112 | | 2 1 1 1 | 4 19 2 4 | 35 187 | (+) 36491 | -0.007976 | | 2 1 1 1 | 6 19 2 4 | 37 187 | (+) 36493 | 0.012171 | | 2 1 1 1 | 11 19 2 4 | 42 187 | (-) 36498 | -0.007209 | | 2 1 1 1 | 14 19 2 4 | 45 187 | (-) 36501 | -0.010453 | | 2 1 1 1 | 19 19 2 4 | 50 187 | (-) 36506 | 0.007503 | | 2 1 1 1 | 21 19 2 4 | 52 187 | (-) 36508 | 0.008726 | | 2 1 1 1 | 29 19 3 4 | 91 187 | (-) 36547 | -0.008207 | | 2 1 1 1 | 30 19 3 4 | 92 187 | (-) 36548 | 0.011654 | | 2 1 1 1 | 31 19 3 4 | 93 187 | (-) 36549 | -0.016325 | | 2 1 1 1 | 1 19 4 4 | 94 187 | (-) 36550 | 0.010328 | | 2 1 1 1 | 4 19 4 4 | 97 187 | (-) 36553 | -0.015722 | | 2 1 1 1 | 6 19 4 4 | 99 187 | (-) 36555 | 0.009475 | | 2 1 1 1 | 7 19 4 4 | 100 187 | (-) 36556 | -0.008265 | | 2 1 1 1 | 29 19 4 4 | 122 187 | (-) 36578 | -0.008110 | | 2 1 1 1 | 30 19 4 4 | 123 187 | (+) 36579 | -0.009909 | | 2 1 1 1 | 30 19 4 4 | 123 187 | (-) 36579 | 0.010732 | | 2 1 1 1 | 31 19 4 4 | 124 187 | (+) 36580 | 0.012541 | | 2 1 1 1 | 31 19 4 4 | 124 187 | (-) 36580 | -0.015721 | | 2 1 1 1 | 20 22 1 4 | 20 190 | (+) 37064 | -0.007612 | | 2 1 1 1 | 21 22 1 4 | 21 190 | (+) 37065 | -0.009391 | | 2 1 1 1 | 17 23 4 4 | 110 191 | (+) 37350 | 0.009111 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.008299 | | 2 1 1 1 | 19 23 4 4 | 112 191 | (+) 37352 | -0.007719 | | 2 1 1 1 | 26 23 4 4 | 119 191 | (-) 37359 | 0.009494 | | 2 1 1 1 | 1 24 1 4 | 1 192 | (-) 37437 | -0.007743 | | 2 1 1 1 | 2 24 1 4 | 2 192 | (+) 37438 | -0.009090 | | 2 1 1 1 | 2 24 1 4 | 2 192 | (-) 37438 | 0.013048 | | 2 1 1 1 | 6 24 1 4 | 6 192 | (+) 37442 | -0.008145 | | 2 1 1 1 | 6 24 1 4 | 6 192 | (-) 37442 | 0.010809 | | 2 1 1 1 | 8 24 1 4 | 8 192 | (-) 37444 | -0.008776 | | 2 1 1 1 | 4 25 1 4 | 4 193 | (+) 37636 | 0.007467 | | 2 1 1 1 | 5 25 1 4 | 5 193 | (+) 37637 | 0.012669 | | 2 1 1 1 | 15 29 3 4 | 77 197 | (+) 38493 | -0.007489 | | 2 1 1 1 | 16 29 3 4 | 78 197 | (+) 38494 | 0.013658 | | 2 1 1 1 | 17 29 3 4 | 79 197 | (+) 38495 | 0.018531 | | 2 1 1 1 | 18 29 3 4 | 80 197 | (+) 38496 | -0.008937 | | 2 1 1 1 | 21 29 3 4 | 83 197 | (+) 38499 | 0.007337 | | 2 1 1 1 | 7 32 1 4 | 7 200 | (+) 39011 | -0.007378 | | 2 1 1 1 | 16 35 2 4 | 47 203 | (+) 39639 | 0.007204 | | 2 1 1 1 | 27 39 4 4 | 120 207 | (+) 40496 | -0.009883 | | 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | -0.013728 | | 2 1 1 1 | 29 39 4 4 | 122 207 | (+) 40498 | 0.007379 | | 1 1 2 1 | 43 14 1 4 | 167 182 | (-) 35643 | -0.008129 | | 1 1 2 1 | 14 16 1 4 | 138 184 | (+) 36006 | -0.010081 | | 1 1 2 1 | 14 16 1 4 | 138 184 | (-) 36006 | 0.011384 | | 1 1 2 1 | 15 16 1 4 | 139 184 | (+) 36007 | 0.013275 | | 1 1 2 1 | 15 16 1 4 | 139 184 | (-) 36007 | -0.014431 | | 1 1 2 1 | 16 16 1 4 | 140 184 | (+) 36008 | -0.019217 | | 1 1 2 1 | 16 16 1 4 | 140 184 | (-) 36008 | 0.022575 | | 1 1 2 1 | 17 16 1 4 | 141 184 | (+) 36009 | 0.010061 | | 1 1 2 1 | 17 16 1 4 | 141 184 | (-) 36009 | -0.011270 | | 1 1 2 1 | 20 16 1 4 | 144 184 | (+) 36012 | -0.015733 | | 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | 0.018693 | | 1 1 2 1 | 22 16 1 4 | 146 184 | (+) 36014 | 0.010848 | | 1 1 2 1 | 22 16 1 4 | 146 184 | (-) 36014 | -0.012721 | | 1 1 2 1 | 23 16 1 4 | 147 184 | (+) 36015 | -0.007160 | | 1 1 2 1 | 23 16 1 4 | 147 184 | (-) 36015 | 0.008847 | | 1 1 2 1 | 20 17 1 4 | 144 185 | (-) 36208 | 0.010275 | | 1 1 2 1 | 22 17 1 4 | 146 185 | (-) 36210 | -0.010600 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.011823 | | 1 1 2 1 | 24 17 1 4 | 148 185 | (-) 36212 | 0.013052 | | 1 1 2 1 | 27 17 1 4 | 151 185 | (-) 36215 | 0.020802 | | 1 1 2 1 | 30 17 1 4 | 154 185 | (-) 36218 | 0.010193 | | 1 1 2 1 | 31 17 1 4 | 155 185 | (-) 36219 | 0.008589 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.013995 | | 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.016057 | | 1 1 2 1 | 1 19 1 4 | 125 187 | (+) 36581 | -0.008394 | | 1 1 2 1 | 1 19 1 4 | 125 187 | (-) 36581 | 0.009114 | | 1 1 2 1 | 4 19 1 4 | 128 187 | (+) 36584 | 0.011380 | | 1 1 2 1 | 4 19 1 4 | 128 187 | (-) 36584 | -0.013821 | | 1 1 2 1 | 6 19 1 4 | 130 187 | (-) 36586 | 0.007670 | | 1 1 2 1 | 42 23 1 4 | 166 191 | (-) 37406 | -0.008896 | | 1 1 2 1 | 43 23 1 4 | 167 191 | (-) 37407 | 0.012872 | | 1 1 2 1 | 44 23 1 4 | 168 191 | (-) 37408 | -0.007387 | | 1 1 2 1 | 47 23 1 4 | 171 191 | (-) 37411 | 0.012375 | | 1 1 2 1 | 49 23 1 4 | 173 191 | (-) 37413 | -0.009863 | | 1 1 2 1 | 29 33 1 4 | 153 201 | (+) 39353 | 0.009135 | | 1 1 2 1 | 12 36 1 4 | 136 204 | (+) 39924 | -0.008477 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.011924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.196824 Printed all double excitations greater than 0.007100 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= 0.318183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237788 6.470549 2 0.315435 8.583428 3 0.318187 8.658311 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.056248635882454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5857 % Double Excitation Contribution (+/-): 1.0013 % / 2.4130 % ||T1||/||T2|| : 5.3187 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 | | 0.815760 | | 1 2 | 2 1 | 126 | | 0.436031 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.043254 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.039069 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.039368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.196556 Printed all double excitations greater than 0.036956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7536 % Double Excitation Contribution (+/-): 1.0156 % / 2.2308 % ||T1||/||T2|| : 5.4592 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 | | -0.745619 | | 2 1 | 2 4 | 95 | | 0.537790 | | 2 1 | 3 4 | 96 | | -0.251268 | | 2 1 | 4 4 | 97 | | 0.203897 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.009201 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007658 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.011579 | | 2 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | 0.009154 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.008424 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.007540 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.013278 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.014328 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.015051 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.017906 | | 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.009317 | | 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.028262 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.008931 | | 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.015453 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | 0.017672 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.018531 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.022987 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024229 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.032802 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.035469 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.018402 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.019670 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.026548 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.030385 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.014780 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.017220 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.012114 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.013816 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007565 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.009629 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.009262 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.009747 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.009627 | | 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.013066 | | 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | 0.019351 | | 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | 0.012192 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.014352 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.017786 | | 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.007829 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.011575 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.016422 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.016483 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.023667 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.008276 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.014580 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.018234 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021622 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | 0.009129 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.010699 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.008905 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010207 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007495 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.011991 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.012705 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.016123 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.017094 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.022026 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.024084 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.013734 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.014637 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018729 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021494 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.008966 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.010809 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008901 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010106 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007346 | | 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.008218 | | 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007442 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007529 | | 2 1 1 1 | 16 30 3 3 | 78 142 | (-) 27714 | 0.007689 | | 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007531 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.009331 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019752 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.024466 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.010364 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | -0.017764 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.011019 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.023704 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.028574 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.035261 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.014618 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.019535 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.026204 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.030519 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.014978 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.017241 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.012113 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.013873 | | 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | -0.008066 | | 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | -0.008756 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.008630 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.007783 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.009730 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | 0.008428 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | -0.009596 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.007316 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.008674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.196727 Printed all double excitations greater than 0.007207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8517 % Double Excitation Contribution (+/-): 0.9190 % / 2.2293 % ||T1||/||T2|| : 5.5465 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 | | -0.245368 | | 1 2 | 2 1 | 126 | | 0.485128 | | 1 2 | 3 1 | 127 | | 0.642245 | | 1 2 | 4 1 | 128 | | -0.350394 | | 1 2 | 7 1 | 131 | | 0.318792 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | -0.007279 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | 0.009530 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.014288 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.008232 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.012347 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | -0.008849 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | 0.009033 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.012664 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.012310 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | -0.007274 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | 0.007649 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | 0.009651 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | -0.010246 | | 2 1 1 1 | 23 16 2 4 | 54 184 | (-) 35922 | 0.007132 | | 2 1 1 1 | 25 16 2 4 | 56 184 | (-) 35924 | -0.007958 | | 2 1 1 1 | 26 16 2 4 | 57 184 | (-) 35925 | 0.009377 | | 2 1 1 1 | 27 16 2 4 | 58 184 | (-) 35926 | 0.008915 | | 2 1 1 1 | 30 16 2 4 | 61 184 | (-) 35929 | 0.015637 | | 2 1 1 1 | 3 16 3 4 | 65 184 | (-) 35933 | 0.007210 | | 2 1 1 1 | 4 16 3 4 | 66 184 | (-) 35934 | -0.010032 | | 2 1 1 1 | 6 16 3 4 | 68 184 | (-) 35936 | -0.011729 | | 2 1 1 1 | 14 16 4 4 | 107 184 | (-) 35975 | 0.011782 | | 2 1 1 1 | 15 16 4 4 | 108 184 | (-) 35976 | -0.015901 | | 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | 0.024052 | | 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | -0.013227 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.021794 | | 2 1 1 1 | 22 16 4 4 | 115 184 | (-) 35983 | -0.015172 | | 2 1 1 1 | 23 16 4 4 | 116 184 | (-) 35984 | 0.011145 | | 2 1 1 1 | 29 17 3 4 | 91 185 | (-) 36155 | -0.007659 | | 2 1 1 1 | 4 17 4 4 | 97 185 | (-) 36161 | -0.009231 | | 2 1 1 1 | 14 17 4 4 | 107 185 | (-) 36171 | -0.007908 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | 0.016551 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.022017 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.033518 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | -0.018529 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.029862 | | 2 1 1 1 | 9 18 1 4 | 9 186 | (-) 36269 | -0.019706 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.015213 | | 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | -0.007647 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | -0.009250 | | 2 1 1 1 | 17 18 1 4 | 17 186 | (-) 36277 | 0.008376 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | -0.014717 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | 0.015603 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | 0.018952 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.020182 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.027760 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.030310 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | 0.014767 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | -0.016192 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | -0.022124 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.025190 | | 2 1 1 1 | 9 18 2 4 | 40 186 | (+) 36300 | 0.013908 | | 2 1 1 1 | 9 18 2 4 | 40 186 | (-) 36300 | -0.016202 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.010055 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.012018 | | 2 1 1 1 | 15 18 2 4 | 46 186 | (-) 36306 | -0.007113 | | 2 1 1 1 | 4 19 2 4 | 35 187 | (+) 36491 | -0.007969 | | 2 1 1 1 | 6 19 2 4 | 37 187 | (+) 36493 | 0.012162 | | 2 1 1 1 | 11 19 2 4 | 42 187 | (-) 36498 | -0.007207 | | 2 1 1 1 | 14 19 2 4 | 45 187 | (-) 36501 | -0.010449 | | 2 1 1 1 | 19 19 2 4 | 50 187 | (-) 36506 | 0.007502 | | 2 1 1 1 | 21 19 2 4 | 52 187 | (-) 36508 | 0.008726 | | 2 1 1 1 | 29 19 3 4 | 91 187 | (-) 36547 | -0.008200 | | 2 1 1 1 | 30 19 3 4 | 92 187 | (-) 36548 | 0.011651 | | 2 1 1 1 | 31 19 3 4 | 93 187 | (-) 36549 | -0.016317 | | 2 1 1 1 | 1 19 4 4 | 94 187 | (-) 36550 | 0.010324 | | 2 1 1 1 | 4 19 4 4 | 97 187 | (-) 36553 | -0.015719 | | 2 1 1 1 | 6 19 4 4 | 99 187 | (-) 36555 | 0.009473 | | 2 1 1 1 | 7 19 4 4 | 100 187 | (-) 36556 | -0.008265 | | 2 1 1 1 | 29 19 4 4 | 122 187 | (-) 36578 | -0.008104 | | 2 1 1 1 | 30 19 4 4 | 123 187 | (+) 36579 | -0.009904 | | 2 1 1 1 | 30 19 4 4 | 123 187 | (-) 36579 | 0.010726 | | 2 1 1 1 | 31 19 4 4 | 124 187 | (+) 36580 | 0.012536 | | 2 1 1 1 | 31 19 4 4 | 124 187 | (-) 36580 | -0.015714 | | 2 1 1 1 | 20 22 1 4 | 20 190 | (+) 37064 | -0.007606 | | 2 1 1 1 | 21 22 1 4 | 21 190 | (+) 37065 | -0.009385 | | 2 1 1 1 | 17 23 4 4 | 110 191 | (+) 37350 | 0.009102 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.008294 | | 2 1 1 1 | 19 23 4 4 | 112 191 | (+) 37352 | -0.007717 | | 2 1 1 1 | 26 23 4 4 | 119 191 | (-) 37359 | 0.009493 | | 2 1 1 1 | 1 24 1 4 | 1 192 | (-) 37437 | -0.007739 | | 2 1 1 1 | 2 24 1 4 | 2 192 | (+) 37438 | -0.009087 | | 2 1 1 1 | 2 24 1 4 | 2 192 | (-) 37438 | 0.013045 | | 2 1 1 1 | 6 24 1 4 | 6 192 | (+) 37442 | -0.008143 | | 2 1 1 1 | 6 24 1 4 | 6 192 | (-) 37442 | 0.010808 | | 2 1 1 1 | 8 24 1 4 | 8 192 | (-) 37444 | -0.008775 | | 2 1 1 1 | 4 25 1 4 | 4 193 | (+) 37636 | 0.007463 | | 2 1 1 1 | 5 25 1 4 | 5 193 | (+) 37637 | 0.012663 | | 2 1 1 1 | 15 29 3 4 | 77 197 | (+) 38493 | -0.007487 | | 2 1 1 1 | 16 29 3 4 | 78 197 | (+) 38494 | 0.013651 | | 2 1 1 1 | 17 29 3 4 | 79 197 | (+) 38495 | 0.018525 | | 2 1 1 1 | 18 29 3 4 | 80 197 | (+) 38496 | -0.008934 | | 2 1 1 1 | 21 29 3 4 | 83 197 | (+) 38499 | 0.007337 | | 2 1 1 1 | 7 32 1 4 | 7 200 | (+) 39011 | -0.007377 | | 2 1 1 1 | 16 35 2 4 | 47 203 | (+) 39639 | 0.007205 | | 2 1 1 1 | 27 39 4 4 | 120 207 | (+) 40496 | -0.009881 | | 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | -0.013727 | | 2 1 1 1 | 29 39 4 4 | 122 207 | (+) 40498 | 0.007378 | | 1 1 2 1 | 43 14 1 4 | 167 182 | (-) 35643 | -0.008126 | | 1 1 2 1 | 14 16 1 4 | 138 184 | (+) 36006 | -0.010073 | | 1 1 2 1 | 14 16 1 4 | 138 184 | (-) 36006 | 0.011375 | | 1 1 2 1 | 15 16 1 4 | 139 184 | (+) 36007 | 0.013267 | | 1 1 2 1 | 15 16 1 4 | 139 184 | (-) 36007 | -0.014421 | | 1 1 2 1 | 16 16 1 4 | 140 184 | (+) 36008 | -0.019205 | | 1 1 2 1 | 16 16 1 4 | 140 184 | (-) 36008 | 0.022561 | | 1 1 2 1 | 17 16 1 4 | 141 184 | (+) 36009 | 0.010058 | | 1 1 2 1 | 17 16 1 4 | 141 184 | (-) 36009 | -0.011265 | | 1 1 2 1 | 20 16 1 4 | 144 184 | (+) 36012 | -0.015729 | | 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | 0.018688 | | 1 1 2 1 | 22 16 1 4 | 146 184 | (+) 36014 | 0.010846 | | 1 1 2 1 | 22 16 1 4 | 146 184 | (-) 36014 | -0.012720 | | 1 1 2 1 | 23 16 1 4 | 147 184 | (+) 36015 | -0.007161 | | 1 1 2 1 | 23 16 1 4 | 147 184 | (-) 36015 | 0.008847 | | 1 1 2 1 | 20 17 1 4 | 144 185 | (-) 36208 | 0.010268 | | 1 1 2 1 | 22 17 1 4 | 146 185 | (-) 36210 | -0.010594 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.011816 | | 1 1 2 1 | 24 17 1 4 | 148 185 | (-) 36212 | 0.013046 | | 1 1 2 1 | 27 17 1 4 | 151 185 | (-) 36215 | 0.020794 | | 1 1 2 1 | 30 17 1 4 | 154 185 | (-) 36218 | 0.010191 | | 1 1 2 1 | 31 17 1 4 | 155 185 | (-) 36219 | 0.008588 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.013993 | | 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.016056 | | 1 1 2 1 | 1 19 1 4 | 125 187 | (+) 36581 | -0.008391 | | 1 1 2 1 | 1 19 1 4 | 125 187 | (-) 36581 | 0.009110 | | 1 1 2 1 | 4 19 1 4 | 128 187 | (+) 36584 | 0.011377 | | 1 1 2 1 | 4 19 1 4 | 128 187 | (-) 36584 | -0.013818 | | 1 1 2 1 | 6 19 1 4 | 130 187 | (-) 36586 | 0.007670 | | 1 1 2 1 | 42 23 1 4 | 166 191 | (-) 37406 | -0.008894 | | 1 1 2 1 | 43 23 1 4 | 167 191 | (-) 37407 | 0.012870 | | 1 1 2 1 | 44 23 1 4 | 168 191 | (-) 37408 | -0.007386 | | 1 1 2 1 | 47 23 1 4 | 171 191 | (-) 37411 | 0.012373 | | 1 1 2 1 | 49 23 1 4 | 173 191 | (-) 37413 | -0.009862 | | 1 1 2 1 | 29 33 1 4 | 153 201 | (+) 39353 | 0.009132 | | 1 1 2 1 | 12 36 1 4 | 136 204 | (+) 39924 | -0.008475 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.011922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.196827 Printed all double excitations greater than 0.007097 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= 0.315435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237824 6.471519 2 0.315441 8.583596 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.058994341629415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5927 % Double Excitation Contribution (+/-): 0.9990 % / 2.4083 % ||T1||/||T2|| : 5.3244 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 | | 0.815801 | | 1 2 | 2 1 | 126 | | 0.436049 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.043198 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.039041 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.039309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.196563 Printed all double excitations greater than 0.036918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7577 % Double Excitation Contribution (+/-): 1.0141 % / 2.2282 % ||T1||/||T2|| : 5.4628 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 | | -0.745644 | | 2 1 | 2 4 | 95 | | 0.537802 | | 2 1 | 3 4 | 96 | | -0.251269 | | 2 1 | 4 4 | 97 | | 0.203882 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.009198 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007656 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.011577 | | 2 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | 0.009154 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.008411 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.007531 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.013263 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.014316 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.015039 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.017895 | | 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.009310 | | 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.028247 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.008927 | | 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.015447 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | 0.017645 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.018506 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.022956 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024200 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.032766 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.035434 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.018383 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.019653 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.026533 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.030369 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.014776 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.017216 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.012111 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.013813 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007565 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.009629 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.009255 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.009739 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.009620 | | 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.013057 | | 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | 0.019341 | | 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | 0.012188 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.014348 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.017783 | | 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.007829 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.011559 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.016404 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.016467 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.023647 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.008268 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.014568 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.018223 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021612 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | 0.009126 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.010696 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.008903 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010205 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007494 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.011975 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.012690 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.016104 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.017077 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.022004 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.024063 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.013722 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.014626 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018719 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021484 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.008964 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.010807 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008899 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010103 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007346 | | 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.008216 | | 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007442 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007526 | | 2 1 1 1 | 16 30 3 3 | 78 142 | (-) 27714 | 0.007684 | | 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007529 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.009328 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019746 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.024462 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.010365 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | -0.017738 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.011004 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.023675 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.028542 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.035227 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.014603 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.019517 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.026189 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.030504 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.014974 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.017236 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.012110 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.013870 | | 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | -0.008064 | | 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | -0.008752 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.008627 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.007783 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.009729 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | 0.008422 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | -0.009591 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.007313 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.008671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.196731 Printed all double excitations greater than 0.007203 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.237824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237950 6.474939 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.237950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237951 6.474976 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.136484694069836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7151 % Double Excitation Contribution (+/-): 0.9559 % / 2.3290 % ||T1||/||T2|| : 5.4261 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 | | 0.816142 | | 1 2 | 2 1 | 126 | | 0.436496 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.042216 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.038575 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.038208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9281 Printed all single excitations greater than 0.196688 Printed all double excitations greater than 0.036249 ******************************************************************************* -------------------------- 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= 0.323424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2392672865 6.5107940630 2 0.3170831994 8.6282727663 3 0.3212307988 8.7411346860 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.135168422347618 @@ 3 2 -107.057352509459548 @@ 3 3 -107.053204910100447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5666 % Double Excitation Contribution : 9.4334 % ||T1||/||T2|| : 3.0985 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 | | 0.799804 | | 1 3 | 2 1 | 142 | | 0.414611 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.077317 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.065596 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.086495 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.077477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9140 Printed all single excitations greater than 0.190333 Printed all double excitations greater than 0.061428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1705 % Double Excitation Contribution : 8.8295 % ||T1||/||T2|| : 3.2134 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 | | -0.736316 | | 3 1 | 2 4 | 95 | | 0.517493 | | 3 1 | 3 4 | 96 | | -0.234758 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.071355 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.061026 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.070299 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | 0.060103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.190967 Printed all double excitations greater than 0.059429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2081 % Double Excitation Contribution : 8.7919 % ||T1||/||T2|| : 3.2209 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 | | -0.209175 | | 1 3 | 2 1 | 142 | | 0.488146 | | 1 3 | 3 1 | 143 | | 0.645357 | | 1 3 | 4 1 | 144 | | -0.327779 | | 1 3 | 7 1 | 147 | | 0.286305 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | -0.061019 | | 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | -0.068393 | | 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | -0.060343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.191006 Printed all double excitations greater than 0.059302 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= 0.321231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239275 6.511012 2 0.317089 8.628433 3 0.321236 8.741273 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.053199836348767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5754 % Double Excitation Contribution : 9.4246 % ||T1||/||T2|| : 3.1001 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 | | 0.799840 | | 1 3 | 2 1 | 142 | | 0.414644 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.077262 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.065570 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.086441 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.077450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9140 Printed all single excitations greater than 0.190342 Printed all double excitations greater than 0.061399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1783 % Double Excitation Contribution : 8.8217 % ||T1||/||T2|| : 3.2149 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 | | -0.736370 | | 3 1 | 2 4 | 95 | | 0.517494 | | 3 1 | 3 4 | 96 | | -0.234761 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.071307 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.061003 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.070252 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | 0.060081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.190975 Printed all double excitations greater than 0.059403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2155 % Double Excitation Contribution : 8.7845 % ||T1||/||T2|| : 3.2224 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 | | -0.209201 | | 1 3 | 2 1 | 142 | | 0.488159 | | 1 3 | 3 1 | 143 | | 0.645382 | | 1 3 | 4 1 | 144 | | -0.327783 | | 1 3 | 7 1 | 147 | | 0.286318 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | -0.060977 | | 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | -0.068351 | | 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | -0.060324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.191014 Printed all double excitations greater than 0.059277 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= 0.317089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239282 6.511203 2 0.317095 8.628580 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.057341205104919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5921 % Double Excitation Contribution : 9.4079 % ||T1||/||T2|| : 3.1031 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 | | 0.799911 | | 1 3 | 2 1 | 142 | | 0.414685 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.077134 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.065517 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.086333 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.077402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9141 Printed all single excitations greater than 0.190360 Printed all double excitations greater than 0.061345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1929 % Double Excitation Contribution : 8.8071 % ||T1||/||T2|| : 3.2178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.736449 | | 3 1 | 2 4 | 95 | | 0.517504 | | 3 1 | 3 4 | 96 | | -0.234797 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.071203 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.060958 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.070144 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | 0.060036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.190990 Printed all double excitations greater than 0.059354 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239466 6.516191 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239466 6.516193 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.134970020079777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8806 % Double Excitation Contribution : 9.1194 % ||T1||/||T2|| : 3.1568 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 | | 0.801179 | | 1 3 | 2 1 | 142 | | 0.415377 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.075023 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.064574 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.084503 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.076571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9150 Printed all single excitations greater than 0.190663 Printed all double excitations greater than 0.060397 ******************************************************************************* -------------------------- 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= 0.319710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2378060857 6.4710327663 2 0.3154290339 8.5832606318 3 0.3181826056 8.6581891296 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.136629623158441 @@ 3 2 -107.059006675013862 @@ 3 3 -107.056253103304073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5857 % Double Excitation Contribution (+/-): 1.0013 % / 2.4130 % ||T1||/||T2|| : 5.3187 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 | | 0.815763 | | 1 3 | 2 1 | 142 | | 0.436028 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.039369 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.043255 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.039070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.196556 Printed all double excitations greater than 0.036956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7513 % Double Excitation Contribution (+/-): 1.0165 % / 2.2322 % ||T1||/||T2|| : 5.4572 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 | | -0.745596 | | 3 1 | 2 4 | 95 | | 0.537785 | | 3 1 | 3 4 | 96 | | -0.251270 | | 3 1 | 4 4 | 97 | | 0.203910 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.009203 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007659 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.011581 | | 3 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | 0.009154 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.008429 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.007546 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.013283 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.014337 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.015060 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.017914 | | 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.009320 | | 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.028271 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.008935 | | 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.015456 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.017778 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.011026 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.023720 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.028593 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.035282 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.014624 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.019544 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.026212 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.030529 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.014980 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.017244 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.012113 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.013875 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007782 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.009730 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.009268 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.009751 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.009631 | | 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.013069 | | 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | 0.019355 | | 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | 0.012195 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.014354 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.017787 | | 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.007828 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.012713 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.017103 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.024095 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.014643 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021499 | | 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.010810 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010106 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007346 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.011582 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.016431 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.016492 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.023678 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.008279 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.014586 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018238 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021628 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.009129 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.010700 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008906 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010208 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007495 | | 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.008218 | | 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007441 | | 3 1 1 1 | 16 30 2 3 | 47 142 | (-) 27683 | 0.007691 | | 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007534 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007531 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.009331 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019756 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.024469 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.010365 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | -0.018545 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.024244 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.035489 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.019679 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.030393 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.017223 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.013817 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.009629 | | 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | -0.008067 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | -0.009597 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.008674 | | 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | -0.008758 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.008631 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | -0.017686 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.023002 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.032823 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.018410 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.026557 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.014784 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.012115 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.007564 | | 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | -0.008431 | | 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.007318 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.011999 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.016132 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.022037 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.013741 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.018735 | | 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | -0.008968 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.008903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.196724 Printed all double excitations greater than 0.007210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8496 % Double Excitation Contribution (+/-): 0.9197 % / 2.2307 % ||T1||/||T2|| : 5.5445 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 | | -0.245340 | | 1 3 | 2 1 | 142 | | 0.485117 | | 1 3 | 3 1 | 143 | | 0.642227 | | 1 3 | 4 1 | 144 | | -0.350396 | | 1 3 | 7 1 | 147 | | 0.318793 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 38 2 4 | 39 206 | (-) 40219 | -0.008129 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | 0.009039 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.012316 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | 0.007652 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | -0.010249 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | -0.007282 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | 0.009535 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.014298 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.008235 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.012347 | | 3 1 1 1 | 29 39 4 4 | 122 207 | (-) 40498 | 0.007137 | | 3 1 1 1 | 31 39 4 4 | 124 207 | (-) 40500 | -0.007963 | | 3 1 1 1 | 10 40 1 4 | 10 208 | (-) 40582 | 0.011787 | | 3 1 1 1 | 11 40 1 4 | 11 208 | (-) 40583 | -0.015912 | | 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | 0.024067 | | 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | -0.013233 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.021797 | | 3 1 1 1 | 18 40 1 4 | 18 208 | (-) 40590 | -0.015173 | | 3 1 1 1 | 19 40 1 4 | 19 208 | (-) 40591 | 0.011146 | | 3 1 1 1 | 16 41 1 4 | 16 209 | (-) 40784 | 0.010275 | | 3 1 1 1 | 18 41 1 4 | 18 209 | (-) 40786 | -0.010600 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.011823 | | 3 1 1 1 | 20 41 1 4 | 20 209 | (-) 40788 | 0.013052 | | 3 1 1 1 | 23 41 1 4 | 23 209 | (-) 40791 | 0.020802 | | 3 1 1 1 | 26 41 1 4 | 26 209 | (-) 40794 | 0.010193 | | 3 1 1 1 | 27 41 1 4 | 27 209 | (-) 40795 | 0.008589 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.013995 | | 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.016057 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | 0.015614 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.020194 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.030326 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | -0.016199 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.025196 | | 3 1 1 1 | 15 41 3 4 | 77 209 | (-) 40845 | -0.016204 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.012018 | | 3 1 1 1 | 21 41 3 4 | 83 209 | (-) 40851 | -0.007112 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | 0.016561 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.022028 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.033534 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | -0.018536 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.029866 | | 3 1 1 1 | 15 41 4 4 | 108 209 | (-) 40876 | -0.019708 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.015214 | | 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | -0.007647 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | -0.009249 | | 3 1 1 1 | 23 41 4 4 | 116 209 | (-) 40884 | 0.008376 | | 3 1 1 1 | 10 42 4 4 | 103 210 | (+) 41067 | -0.007976 | | 3 1 1 1 | 12 42 4 4 | 105 210 | (+) 41069 | 0.012171 | | 3 1 1 1 | 17 42 4 4 | 110 210 | (-) 41074 | -0.007209 | | 3 1 1 1 | 20 42 4 4 | 113 210 | (-) 41077 | -0.010453 | | 3 1 1 1 | 25 42 4 4 | 118 210 | (-) 41082 | 0.007503 | | 3 1 1 1 | 27 42 4 4 | 120 210 | (-) 41084 | 0.008726 | | 3 1 1 1 | 2 43 1 4 | 2 211 | (-) 41162 | 0.009475 | | 3 1 1 1 | 3 43 1 4 | 3 211 | (-) 41163 | -0.008265 | | 3 1 1 1 | 26 45 3 4 | 88 213 | (+) 41640 | -0.007612 | | 3 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | -0.009391 | | 3 1 1 1 | 7 47 2 4 | 38 215 | (-) 41982 | -0.007743 | | 3 1 1 1 | 8 47 2 4 | 39 215 | (-) 41983 | 0.013048 | | 3 1 1 1 | 12 47 2 4 | 43 215 | (-) 41987 | 0.010809 | | 3 1 1 1 | 14 47 2 4 | 45 215 | (-) 41989 | -0.008776 | | 3 1 1 1 | 7 47 3 4 | 69 215 | (-) 42013 | -0.008896 | | 3 1 1 1 | 8 47 3 4 | 70 215 | (-) 42014 | 0.012872 | | 3 1 1 1 | 9 47 3 4 | 71 215 | (-) 42015 | -0.007387 | | 3 1 1 1 | 12 47 3 4 | 74 215 | (-) 42018 | 0.012375 | | 3 1 1 1 | 14 47 3 4 | 76 215 | (-) 42020 | -0.009863 | | 3 1 1 1 | 10 48 3 4 | 72 216 | (+) 42212 | 0.007467 | | 3 1 1 1 | 11 48 3 4 | 73 216 | (+) 42213 | 0.012669 | | 3 1 1 1 | 13 55 3 4 | 75 223 | (+) 43587 | -0.007378 | | 4 1 2 1 | 1 39 1 4 | 125 207 | (-) 40501 | 0.009384 | | 4 1 2 1 | 2 39 1 4 | 126 207 | (-) 40502 | 0.008919 | | 4 1 2 1 | 5 39 1 4 | 129 207 | (-) 40505 | 0.015643 | | 4 1 2 1 | 9 39 1 4 | 133 207 | (-) 40509 | 0.007212 | | 4 1 2 1 | 10 39 1 4 | 134 207 | (-) 40510 | -0.010034 | | 4 1 2 1 | 12 39 1 4 | 136 207 | (-) 40512 | -0.011731 | | 1 1 3 1 | 35 39 1 4 | 175 207 | (-) 40551 | 0.011384 | | 1 1 3 1 | 36 39 1 4 | 176 207 | (-) 40552 | -0.014431 | | 1 1 3 1 | 37 39 1 4 | 177 207 | (-) 40553 | 0.022575 | | 1 1 3 1 | 38 39 1 4 | 178 207 | (-) 40554 | -0.011270 | | 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | 0.018693 | | 1 1 3 1 | 43 39 1 4 | 183 207 | (-) 40559 | -0.012721 | | 1 1 3 1 | 44 39 1 4 | 184 207 | (-) 40560 | 0.008847 | | 1 1 3 1 | 19 40 1 4 | 159 208 | (-) 40731 | -0.007660 | | 1 1 3 1 | 25 40 1 4 | 165 208 | (-) 40737 | -0.009231 | | 1 1 3 1 | 35 40 1 4 | 175 208 | (-) 40747 | -0.007907 | | 1 1 3 1 | 19 42 1 4 | 159 210 | (-) 41123 | -0.008110 | | 1 1 3 1 | 20 42 1 4 | 160 210 | (-) 41124 | 0.010732 | | 1 1 3 1 | 21 42 1 4 | 161 210 | (-) 41125 | -0.015721 | | 1 1 3 1 | 22 42 1 4 | 162 210 | (-) 41126 | 0.009114 | | 1 1 3 1 | 25 42 1 4 | 165 210 | (-) 41129 | -0.013821 | | 1 1 3 1 | 27 42 1 4 | 167 210 | (-) 41131 | 0.007670 | | 1 1 3 1 | 50 42 1 4 | 190 210 | (-) 41154 | -0.008207 | | 1 1 3 1 | 51 42 1 4 | 191 210 | (-) 41155 | 0.011654 | | 1 1 3 1 | 52 42 1 4 | 192 210 | (-) 41156 | -0.016325 | | 1 1 3 1 | 53 42 1 4 | 193 210 | (-) 41157 | 0.010328 | | 1 1 3 1 | 56 42 1 4 | 196 210 | (-) 41160 | -0.015722 | | 1 1 3 1 | 38 46 1 4 | 178 214 | (+) 41926 | 0.009111 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.008299 | | 1 1 3 1 | 40 46 1 4 | 180 214 | (+) 41928 | -0.007719 | | 1 1 3 1 | 47 46 1 4 | 187 214 | (-) 41935 | 0.009494 | | 1 1 3 1 | 5 52 1 4 | 145 220 | (+) 43069 | -0.007489 | | 1 1 3 1 | 6 52 1 4 | 146 220 | (+) 43070 | 0.013658 | | 1 1 3 1 | 7 52 1 4 | 147 220 | (+) 43071 | 0.018531 | | 1 1 3 1 | 8 52 1 4 | 148 220 | (+) 43072 | -0.008937 | | 1 1 3 1 | 11 52 1 4 | 151 220 | (+) 43075 | 0.007337 | | 3 2 1 2 | 25 1 1 1 | 25 225 | (+) 43929 | 0.009135 | | 3 2 1 2 | 22 2 4 1 | 115 226 | (+) 44215 | 0.007204 | | 3 2 1 2 | 8 4 1 1 | 8 228 | (+) 44500 | -0.008477 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.011924 | | 1 2 3 2 | 48 6 1 1 | 188 230 | (+) 45072 | -0.009883 | | 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | -0.013728 | | 1 2 3 2 | 50 6 1 1 | 190 230 | (+) 45074 | 0.007379 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | 0.008856 | | 4 1 1 2 | 10 27 3 1 | 42 151 | (+) 74998 | -0.013275 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | -0.018963 | | 4 1 1 2 | 12 27 3 1 | 44 151 | (+) 75000 | 0.009909 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | 0.007279 | | 4 1 1 2 | 8 30 4 1 | 56 154 | (+) 75390 | -0.010061 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | -0.014774 | | 4 1 1 2 | 10 30 4 1 | 58 154 | (+) 75392 | 0.008394 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | -0.009656 | | 4 1 1 2 | 14 35 1 1 | 14 159 | (+) 75978 | 0.015733 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.022132 | | 4 1 1 2 | 16 35 1 1 | 16 159 | (+) 75980 | -0.011380 | | 4 1 1 2 | 3 35 2 1 | 19 159 | (+) 75983 | 0.008145 | | 4 1 1 2 | 12 38 2 1 | 28 162 | (+) 76370 | -0.010848 | | 4 1 1 2 | 13 38 2 1 | 29 162 | (+) 76371 | -0.013911 | | 2 1 3 2 | 3 25 1 1 | 98 149 | (+) 74802 | 0.010081 | | 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | 0.014727 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.012674 | | 2 1 3 2 | 17 28 1 1 | 112 152 | (+) 75194 | 0.019217 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.027777 | | 2 1 3 2 | 19 28 1 1 | 114 152 | (+) 75196 | -0.012541 | | 2 1 3 2 | 22 28 1 1 | 117 152 | (+) 75199 | 0.009090 | | 2 1 3 2 | 3 39 1 1 | 98 163 | (+) 76566 | 0.007160 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.010056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.196824 Printed all double excitations greater than 0.007100 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= 0.318183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237788 6.470549 2 0.315435 8.583428 3 0.318187 8.658311 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.056248635882426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5857 % Double Excitation Contribution (+/-): 1.0013 % / 2.4130 % ||T1||/||T2|| : 5.3187 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 | | 0.815760 | | 1 3 | 2 1 | 142 | | 0.436031 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.039368 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.043254 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.039069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.196556 Printed all double excitations greater than 0.036956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7536 % Double Excitation Contribution (+/-): 1.0156 % / 2.2308 % ||T1||/||T2|| : 5.4592 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 | | -0.745619 | | 3 1 | 2 4 | 95 | | 0.537790 | | 3 1 | 3 4 | 96 | | -0.251268 | | 3 1 | 4 4 | 97 | | 0.203897 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.009201 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007658 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.011579 | | 3 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | 0.009154 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.008424 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.007540 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.013278 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.014328 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.015051 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.017906 | | 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.009317 | | 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.028262 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.008931 | | 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.015453 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.017764 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.011019 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.023704 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.028574 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.035261 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.014618 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.019535 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.026204 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.030519 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.014978 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.017241 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.012113 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.013873 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007783 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.009730 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.009262 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.009747 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.009627 | | 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.013066 | | 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | 0.019351 | | 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | 0.012192 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.014352 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.017786 | | 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.007829 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.012705 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.017094 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.024084 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.014637 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021494 | | 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.010809 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010106 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007346 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.011575 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.016422 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.016483 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.023667 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.008276 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.014580 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018234 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021622 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.009129 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.010699 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008905 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010207 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007495 | | 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.008218 | | 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007442 | | 3 1 1 1 | 16 30 2 3 | 47 142 | (-) 27683 | 0.007689 | | 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007531 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007529 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.009331 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019752 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.024466 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.010364 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | -0.018531 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.024229 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.035469 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.019670 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.030385 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.017220 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.013816 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.009629 | | 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | -0.008066 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | -0.009596 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.008674 | | 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | -0.008756 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.008630 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | -0.017672 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.022987 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.032802 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.018402 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.026548 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.014780 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.012114 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.007565 | | 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | -0.008428 | | 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.007316 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.011991 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.016123 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.022026 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.013734 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.018729 | | 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | -0.008966 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.008901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.196727 Printed all double excitations greater than 0.007207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8517 % Double Excitation Contribution (+/-): 0.9190 % / 2.2293 % ||T1||/||T2|| : 5.5465 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 | | -0.245368 | | 1 3 | 2 1 | 142 | | 0.485128 | | 1 3 | 3 1 | 143 | | 0.642245 | | 1 3 | 4 1 | 144 | | -0.350394 | | 1 3 | 7 1 | 147 | | 0.318792 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 38 2 4 | 39 206 | (-) 40219 | -0.008126 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | 0.009033 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.012310 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | 0.007649 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | -0.010246 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | -0.007279 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | 0.009530 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.014288 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.008232 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.012347 | | 3 1 1 1 | 29 39 4 4 | 122 207 | (-) 40498 | 0.007132 | | 3 1 1 1 | 31 39 4 4 | 124 207 | (-) 40500 | -0.007958 | | 3 1 1 1 | 10 40 1 4 | 10 208 | (-) 40582 | 0.011782 | | 3 1 1 1 | 11 40 1 4 | 11 208 | (-) 40583 | -0.015901 | | 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | 0.024052 | | 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | -0.013227 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.021794 | | 3 1 1 1 | 18 40 1 4 | 18 208 | (-) 40590 | -0.015172 | | 3 1 1 1 | 19 40 1 4 | 19 208 | (-) 40591 | 0.011145 | | 3 1 1 1 | 16 41 1 4 | 16 209 | (-) 40784 | 0.010268 | | 3 1 1 1 | 18 41 1 4 | 18 209 | (-) 40786 | -0.010594 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.011816 | | 3 1 1 1 | 20 41 1 4 | 20 209 | (-) 40788 | 0.013046 | | 3 1 1 1 | 23 41 1 4 | 23 209 | (-) 40791 | 0.020794 | | 3 1 1 1 | 26 41 1 4 | 26 209 | (-) 40794 | 0.010191 | | 3 1 1 1 | 27 41 1 4 | 27 209 | (-) 40795 | 0.008588 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.013993 | | 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.016056 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | 0.015603 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.020182 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.030310 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | -0.016192 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.025190 | | 3 1 1 1 | 15 41 3 4 | 77 209 | (-) 40845 | -0.016202 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.012018 | | 3 1 1 1 | 21 41 3 4 | 83 209 | (-) 40851 | -0.007113 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | 0.016551 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.022017 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.033518 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | -0.018529 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.029862 | | 3 1 1 1 | 15 41 4 4 | 108 209 | (-) 40876 | -0.019706 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.015213 | | 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | -0.007647 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | -0.009250 | | 3 1 1 1 | 23 41 4 4 | 116 209 | (-) 40884 | 0.008376 | | 3 1 1 1 | 10 42 4 4 | 103 210 | (+) 41067 | -0.007969 | | 3 1 1 1 | 12 42 4 4 | 105 210 | (+) 41069 | 0.012162 | | 3 1 1 1 | 17 42 4 4 | 110 210 | (-) 41074 | -0.007207 | | 3 1 1 1 | 20 42 4 4 | 113 210 | (-) 41077 | -0.010449 | | 3 1 1 1 | 25 42 4 4 | 118 210 | (-) 41082 | 0.007502 | | 3 1 1 1 | 27 42 4 4 | 120 210 | (-) 41084 | 0.008726 | | 3 1 1 1 | 2 43 1 4 | 2 211 | (-) 41162 | 0.009473 | | 3 1 1 1 | 3 43 1 4 | 3 211 | (-) 41163 | -0.008265 | | 3 1 1 1 | 26 45 3 4 | 88 213 | (+) 41640 | -0.007606 | | 3 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | -0.009385 | | 3 1 1 1 | 7 47 2 4 | 38 215 | (-) 41982 | -0.007739 | | 3 1 1 1 | 8 47 2 4 | 39 215 | (-) 41983 | 0.013045 | | 3 1 1 1 | 12 47 2 4 | 43 215 | (-) 41987 | 0.010808 | | 3 1 1 1 | 14 47 2 4 | 45 215 | (-) 41989 | -0.008775 | | 3 1 1 1 | 7 47 3 4 | 69 215 | (-) 42013 | -0.008894 | | 3 1 1 1 | 8 47 3 4 | 70 215 | (-) 42014 | 0.012870 | | 3 1 1 1 | 9 47 3 4 | 71 215 | (-) 42015 | -0.007386 | | 3 1 1 1 | 12 47 3 4 | 74 215 | (-) 42018 | 0.012373 | | 3 1 1 1 | 14 47 3 4 | 76 215 | (-) 42020 | -0.009862 | | 3 1 1 1 | 10 48 3 4 | 72 216 | (+) 42212 | 0.007463 | | 3 1 1 1 | 11 48 3 4 | 73 216 | (+) 42213 | 0.012663 | | 3 1 1 1 | 13 55 3 4 | 75 223 | (+) 43587 | -0.007377 | | 4 1 2 1 | 1 39 1 4 | 125 207 | (-) 40501 | 0.009377 | | 4 1 2 1 | 2 39 1 4 | 126 207 | (-) 40502 | 0.008915 | | 4 1 2 1 | 5 39 1 4 | 129 207 | (-) 40505 | 0.015637 | | 4 1 2 1 | 9 39 1 4 | 133 207 | (-) 40509 | 0.007210 | | 4 1 2 1 | 10 39 1 4 | 134 207 | (-) 40510 | -0.010032 | | 4 1 2 1 | 12 39 1 4 | 136 207 | (-) 40512 | -0.011729 | | 1 1 3 1 | 35 39 1 4 | 175 207 | (-) 40551 | 0.011375 | | 1 1 3 1 | 36 39 1 4 | 176 207 | (-) 40552 | -0.014421 | | 1 1 3 1 | 37 39 1 4 | 177 207 | (-) 40553 | 0.022561 | | 1 1 3 1 | 38 39 1 4 | 178 207 | (-) 40554 | -0.011265 | | 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | 0.018688 | | 1 1 3 1 | 43 39 1 4 | 183 207 | (-) 40559 | -0.012720 | | 1 1 3 1 | 44 39 1 4 | 184 207 | (-) 40560 | 0.008847 | | 1 1 3 1 | 19 40 1 4 | 159 208 | (-) 40731 | -0.007659 | | 1 1 3 1 | 25 40 1 4 | 165 208 | (-) 40737 | -0.009231 | | 1 1 3 1 | 35 40 1 4 | 175 208 | (-) 40747 | -0.007908 | | 1 1 3 1 | 19 42 1 4 | 159 210 | (-) 41123 | -0.008104 | | 1 1 3 1 | 20 42 1 4 | 160 210 | (-) 41124 | 0.010726 | | 1 1 3 1 | 21 42 1 4 | 161 210 | (-) 41125 | -0.015714 | | 1 1 3 1 | 22 42 1 4 | 162 210 | (-) 41126 | 0.009110 | | 1 1 3 1 | 25 42 1 4 | 165 210 | (-) 41129 | -0.013818 | | 1 1 3 1 | 27 42 1 4 | 167 210 | (-) 41131 | 0.007670 | | 1 1 3 1 | 50 42 1 4 | 190 210 | (-) 41154 | -0.008200 | | 1 1 3 1 | 51 42 1 4 | 191 210 | (-) 41155 | 0.011651 | | 1 1 3 1 | 52 42 1 4 | 192 210 | (-) 41156 | -0.016317 | | 1 1 3 1 | 53 42 1 4 | 193 210 | (-) 41157 | 0.010324 | | 1 1 3 1 | 56 42 1 4 | 196 210 | (-) 41160 | -0.015719 | | 1 1 3 1 | 38 46 1 4 | 178 214 | (+) 41926 | 0.009102 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.008294 | | 1 1 3 1 | 40 46 1 4 | 180 214 | (+) 41928 | -0.007717 | | 1 1 3 1 | 47 46 1 4 | 187 214 | (-) 41935 | 0.009493 | | 1 1 3 1 | 5 52 1 4 | 145 220 | (+) 43069 | -0.007487 | | 1 1 3 1 | 6 52 1 4 | 146 220 | (+) 43070 | 0.013651 | | 1 1 3 1 | 7 52 1 4 | 147 220 | (+) 43071 | 0.018525 | | 1 1 3 1 | 8 52 1 4 | 148 220 | (+) 43072 | -0.008934 | | 1 1 3 1 | 11 52 1 4 | 151 220 | (+) 43075 | 0.007337 | | 3 2 1 2 | 25 1 1 1 | 25 225 | (+) 43929 | 0.009132 | | 3 2 1 2 | 22 2 4 1 | 115 226 | (+) 44215 | 0.007205 | | 3 2 1 2 | 8 4 1 1 | 8 228 | (+) 44500 | -0.008475 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.011922 | | 1 2 3 2 | 48 6 1 1 | 188 230 | (+) 45072 | -0.009881 | | 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | -0.013727 | | 1 2 3 2 | 50 6 1 1 | 190 230 | (+) 45074 | 0.007378 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | 0.008849 | | 4 1 1 2 | 10 27 3 1 | 42 151 | (+) 74998 | -0.013267 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | -0.018952 | | 4 1 1 2 | 12 27 3 1 | 44 151 | (+) 75000 | 0.009904 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | 0.007274 | | 4 1 1 2 | 8 30 4 1 | 56 154 | (+) 75390 | -0.010058 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | -0.014767 | | 4 1 1 2 | 10 30 4 1 | 58 154 | (+) 75392 | 0.008391 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | -0.009651 | | 4 1 1 2 | 14 35 1 1 | 14 159 | (+) 75978 | 0.015729 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | 0.022124 | | 4 1 1 2 | 16 35 1 1 | 16 159 | (+) 75980 | -0.011377 | | 4 1 1 2 | 3 35 2 1 | 19 159 | (+) 75983 | 0.008143 | | 4 1 1 2 | 12 38 2 1 | 28 162 | (+) 76370 | -0.010846 | | 4 1 1 2 | 13 38 2 1 | 29 162 | (+) 76371 | -0.013908 | | 2 1 3 2 | 3 25 1 1 | 98 149 | (+) 74802 | 0.010073 | | 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | 0.014717 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.012664 | | 2 1 3 2 | 17 28 1 1 | 112 152 | (+) 75194 | 0.019205 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.027760 | | 2 1 3 2 | 19 28 1 1 | 114 152 | (+) 75196 | -0.012536 | | 2 1 3 2 | 22 28 1 1 | 117 152 | (+) 75199 | 0.009087 | | 2 1 3 2 | 3 39 1 1 | 98 163 | (+) 76566 | 0.007161 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.010055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.196827 Printed all double excitations greater than 0.007097 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= 0.315435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237824 6.471519 2 0.315441 8.583596 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.058994341629415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5927 % Double Excitation Contribution (+/-): 0.9990 % / 2.4083 % ||T1||/||T2|| : 5.3244 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 | | 0.815801 | | 1 3 | 2 1 | 142 | | 0.436049 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.039309 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.043198 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.039041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.196563 Printed all double excitations greater than 0.036918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7577 % Double Excitation Contribution (+/-): 1.0141 % / 2.2282 % ||T1||/||T2|| : 5.4628 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 | | -0.745644 | | 3 1 | 2 4 | 95 | | 0.537802 | | 3 1 | 3 4 | 96 | | -0.251269 | | 3 1 | 4 4 | 97 | | 0.203882 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.009198 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007656 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.011577 | | 3 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | 0.009154 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.008411 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.007531 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.013263 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.014316 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.015039 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.017895 | | 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.009310 | | 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.028247 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.008927 | | 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.015447 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | -0.017738 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.011004 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.023675 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.028542 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.035227 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.014603 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.019517 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.026189 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.030504 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.014974 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.017236 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.012110 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.013870 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007783 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.009729 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.009255 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.009739 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.009620 | | 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.013057 | | 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | 0.019341 | | 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | 0.012188 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.014348 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.017783 | | 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.007829 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.012690 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.017077 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.024063 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.014626 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021484 | | 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.010807 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010103 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007346 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.011559 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.016404 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.016467 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.023647 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.008268 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.014568 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018223 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021612 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.009126 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.010696 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008903 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010205 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007494 | | 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.008216 | | 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007442 | | 3 1 1 1 | 16 30 2 3 | 47 142 | (-) 27683 | 0.007684 | | 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007529 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007526 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.009328 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.019746 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.024462 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.010365 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | -0.018506 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.024200 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.035434 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.019653 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.030369 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.017216 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.013813 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.009629 | | 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | -0.008064 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | -0.009591 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.008671 | | 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | -0.008752 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.008627 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | -0.017645 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.022956 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.032766 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.018383 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.026533 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.014776 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.012111 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.007565 | | 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | -0.008422 | | 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.007313 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.011975 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.016104 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.022004 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.013722 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.018719 | | 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | -0.008964 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.008899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.196731 Printed all double excitations greater than 0.007203 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.237824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237950 6.474939 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.237950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237951 6.474976 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.136484694069807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7151 % Double Excitation Contribution (+/-): 0.9559 % / 2.3290 % ||T1||/||T2|| : 5.4261 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 | | 0.816142 | | 1 3 | 2 1 | 142 | | 0.436496 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.038208 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.042216 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.038575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9281 Printed all single excitations greater than 0.196688 Printed all double excitations greater than 0.036249 ******************************************************************************* -------------------------- 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= 0.377187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3010329588 8.1915235029 2 0.3023664418 8.2278094203 3 0.3746051669 10.1935251231 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.073402750050747 @@ 4 2 -107.072069267079826 @@ 4 3 -106.999830542006166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9596 % Double Excitation Contribution : 9.0404 % ||T1||/||T2|| : 3.1720 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 | | 0.525625 | | 2 3 | 2 1 | 97 | | -0.360093 | | 3 2 | 1 1 | 65 | | 0.525626 | | 3 2 | 2 1 | 66 | | -0.360093 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012688 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.015059 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.012795 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.028478 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037723 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.056088 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.031949 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.049875 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.030799 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.025298 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012682 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015832 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012950 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.027584 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035602 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.051038 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.028886 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042769 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.024842 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.020306 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012597 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.018425 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.019324 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025755 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.036920 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.022481 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.033720 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.018972 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017502 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.017951 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.018234 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.022469 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.033761 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.018251 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.023143 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026519 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.027584 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035602 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.051038 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.028886 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.042769 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.024842 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.020306 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.012107 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.016022 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.021715 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.014279 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.016121 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.018425 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.017502 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012631 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.016183 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.014487 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.017508 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.017951 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.018234 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.022469 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.033761 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.018251 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.023143 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.026519 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019131 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024720 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.033437 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.020889 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.029128 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.014595 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014314 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.016183 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.014487 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.012688 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.015059 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.012795 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012597 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.028478 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037723 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.056088 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.031949 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.049875 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.030799 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.025298 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.019131 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024720 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.033437 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.020889 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.029128 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.014595 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.012107 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.016022 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.021715 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.014279 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.016121 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.014864 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012631 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.017508 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012682 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015832 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012950 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.014314 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.019324 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025755 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.036920 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.022481 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.033720 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.018972 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.014864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.190745 Printed all double excitations greater than 0.012027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1442 % Double Excitation Contribution : 8.8558 % ||T1||/||T2|| : 3.2081 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 | | -0.528207 | | 2 3 | 2 1 | 97 | | 0.358854 | | 3 2 | 1 1 | 65 | | 0.528206 | | 3 2 | 2 1 | 66 | | -0.358853 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012730 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.015117 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.012846 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.027663 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037155 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.055841 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.031764 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.049868 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.030881 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.025316 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012694 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015841 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012979 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.027663 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035708 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.051253 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.028993 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042989 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.025020 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.020417 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012674 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.018345 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.017474 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024419 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.035907 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.021941 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.033226 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.018785 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017296 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.018023 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.018327 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.022558 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.033913 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.018319 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.011940 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.023244 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026630 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.027664 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035708 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.051253 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.028993 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042989 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.025020 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.020417 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.012034 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.015940 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.021608 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.014218 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.016052 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018345 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.017296 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012390 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.014311 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013578 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.017576 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.018023 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.018327 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.022558 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.033913 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.018319 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.011940 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.023244 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.026630 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.018921 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024419 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.033201 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.020663 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.029008 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.014636 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014257 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.014311 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013578 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.012730 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.015117 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.012846 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012674 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.027664 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037155 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.055841 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.031764 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049868 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.030881 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.025316 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.018921 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.024420 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.033201 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.020663 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.029008 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.014636 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.012034 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.015940 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.021608 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.014218 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.016052 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.014311 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012390 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.017576 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.012694 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015841 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012979 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014257 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.017474 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024420 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.035907 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.021942 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033226 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.018785 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.014311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.190939 Printed all double excitations greater than 0.011903 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9219 % Double Excitation Contribution : 9.0781 % ||T1||/||T2|| : 3.1647 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 | | 0.400361 | | 2 3 | 2 1 | 97 | | 0.503698 | | 3 2 | 1 1 | 65 | | 0.400423 | | 3 2 | 2 1 | 66 | | 0.503776 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.022346 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.028253 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.044215 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.023359 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.038362 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.025696 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.019131 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.021741 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025548 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.040360 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.020187 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.032525 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.021444 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.015056 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.025662 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.025502 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.036133 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.052439 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.030774 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.047390 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.028859 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.024335 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012256 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.015355 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012296 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.014216 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.016041 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.015152 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.014245 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.016424 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.016326 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.027186 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.012065 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.017449 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.020046 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.021738 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025544 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.040353 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.020184 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.032520 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.021440 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.015054 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.016585 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.016720 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.016562 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.021550 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.031743 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.018080 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.022388 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.025659 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.024331 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012254 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.015353 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012294 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.013014 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.014247 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.016427 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.016329 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.027191 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.012067 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.017452 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.020049 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.014307 | | 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | 0.012325 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.023191 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.034547 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.047183 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.028120 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.040523 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.022963 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.019621 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.012291 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.022342 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.028248 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.044209 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.023356 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.038356 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.025692 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.019128 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.023187 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.034542 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.047175 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.028116 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.040516 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.022959 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.016588 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.016723 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.016565 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.021554 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.031747 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.018083 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.022392 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.014127 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.018187 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.012409 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.017425 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.013012 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | 0.014305 | | 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | 0.012323 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.019618 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.012289 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.025498 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.036128 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.052431 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.030769 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.047382 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.028854 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.014214 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.016038 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.015150 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.014125 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.018184 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.012408 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.017422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.190706 Printed all double excitations greater than 0.012052 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= 0.374605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301040 8.191724 2 0.302373 8.227991 3 0.374612 10.193716 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.999823516146577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9682 % Double Excitation Contribution : 9.0318 % ||T1||/||T2|| : 3.1736 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 | | 0.525651 | | 2 3 | 2 1 | 97 | | -0.360115 | | 3 2 | 1 1 | 65 | | 0.525651 | | 3 2 | 2 1 | 66 | | -0.360115 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012684 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.015056 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.012793 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.028452 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037692 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.056048 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.031929 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.049857 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.030792 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.025293 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012680 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015831 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012950 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.027556 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035569 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.050997 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.028864 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042750 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.024836 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.020302 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012596 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.018422 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.019311 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025739 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.036899 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.022469 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.033710 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.018970 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017498 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.017936 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.018218 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.022453 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.033742 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.018243 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.023135 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026513 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.027556 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035569 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.050997 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.028864 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.042750 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.024836 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.020302 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.012099 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.016014 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.021705 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.014275 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.016117 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.018422 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.017498 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012627 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.016177 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.014484 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.017491 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.017936 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.018218 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.022453 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.033742 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.018243 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.023135 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.026513 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.019117 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024702 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.033417 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.020875 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.029118 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.014594 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014312 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.016177 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.014484 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.012684 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.015056 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.012793 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012596 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.028452 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037692 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.056048 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.031929 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.049857 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.030792 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.025293 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.019117 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024702 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.033417 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.020875 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.029118 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.014594 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.012099 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.016014 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.021705 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.014275 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.016117 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.014859 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012627 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.017491 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012680 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015831 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012950 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.014312 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.019311 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025739 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.036899 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.022469 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.033710 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.018970 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.014859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.190755 Printed all double excitations greater than 0.012021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1532 % Double Excitation Contribution : 8.8468 % ||T1||/||T2|| : 3.2099 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 | | -0.528262 | | 2 3 | 2 1 | 97 | | 0.358840 | | 3 2 | 1 1 | 65 | | 0.528262 | | 3 2 | 2 1 | 66 | | -0.358839 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012726 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.015113 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.012844 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.027635 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037122 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.055802 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.031743 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.049852 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.030876 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.025311 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012692 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015839 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012978 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.027635 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035674 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.051212 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.028971 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042971 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.025015 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.020411 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012672 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.018340 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.017456 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024398 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.035882 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.021927 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.033214 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.018781 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017291 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.018008 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.018312 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.022543 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.033896 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.018313 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.011936 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.023237 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026625 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.027635 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035674 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.051212 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.028971 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042971 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.025015 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.020411 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.012024 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.015929 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.021597 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.014212 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.016046 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018341 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.017291 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012388 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.014307 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013577 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.017560 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.018008 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.018312 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.022543 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.033896 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.018313 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.011936 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.023237 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.026625 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.018904 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024398 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.033175 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.020648 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.028995 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.014631 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014253 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.014307 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013577 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.012726 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.015113 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.012844 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012672 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.027635 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037122 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.055802 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.031743 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049852 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.030876 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.025311 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.018904 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.024398 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.033175 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.020648 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028995 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.014631 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.012024 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.015929 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.021597 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.014212 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.016046 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.014307 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012388 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.017560 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.012692 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015839 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012978 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014253 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.017456 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024398 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.035882 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.021927 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033214 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.018781 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.014307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.190948 Printed all double excitations greater than 0.011897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9317 % Double Excitation Contribution : 9.0683 % ||T1||/||T2|| : 3.1666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.400383 | | 2 3 | 2 1 | 97 | | 0.503722 | | 3 2 | 1 1 | 65 | | 0.400444 | | 3 2 | 2 1 | 66 | | 0.503800 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.022320 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.028222 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.044178 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.023341 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.038346 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.025690 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.019126 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.021715 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025517 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.040322 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.020171 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.032509 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.021436 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.015052 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.025657 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.025478 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.036106 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.052403 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.030756 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.047373 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.028854 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.024328 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012254 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.015353 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012294 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.014209 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.016033 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.015148 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.014231 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.016410 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.016313 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.027170 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.012059 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.017442 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.020040 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.021712 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025513 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.040316 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.020168 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.032504 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.021433 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.015050 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | -0.016572 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.016706 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.016547 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.021537 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.031725 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.018074 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.022381 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.025653 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.024325 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012252 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.015350 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012292 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.012999 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.014233 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.016412 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.016315 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.027174 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.012061 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.017444 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.020043 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.014305 | | 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | 0.012324 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.023166 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.034518 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.047147 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.028100 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.040506 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.022958 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.019617 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.012289 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.022317 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.028218 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.044172 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.023337 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.038340 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.025686 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.019123 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.023162 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.034512 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.047140 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.028095 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.040499 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.022955 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.016574 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.016709 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.016550 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.021541 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.031730 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.018077 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.022385 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.014122 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.018177 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.012405 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.017420 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.012997 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | 0.014302 | | 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | 0.012322 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.019614 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.012287 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.025474 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.036100 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.052395 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.030752 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.047366 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.028849 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.014207 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.016031 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.015146 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.014120 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.018174 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.012403 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.017418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.190716 Printed all double excitations greater than 0.012045 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= 0.302373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301133 8.194252 2 0.302455 8.230220 Converged root to diff. -0.000082 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.071980692819537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2001 % Double Excitation Contribution : 8.7999 % ||T1||/||T2|| : 3.2193 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 | | 0.526356 | | 2 3 | 2 1 | 97 | | -0.360485 | | 3 2 | 1 1 | 65 | | 0.526356 | | 3 2 | 2 1 | 66 | | -0.360485 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012593 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.015014 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.012822 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.027755 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036827 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.054987 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.031355 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.049371 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.030676 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.025189 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012666 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015838 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013004 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.026752 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034579 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.049803 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.028218 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042207 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.024714 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.020188 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012598 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.018353 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018941 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025260 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.036282 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.022138 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.033409 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.018903 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017426 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.017440 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.017804 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.022019 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.033219 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.018061 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.022959 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026421 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.026752 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034579 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.049803 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.028218 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.042207 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.024714 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.020188 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.015740 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.021396 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.014144 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.016004 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.018353 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.017426 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012561 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.016042 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.014421 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.016994 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.017440 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.017804 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.022019 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.033219 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.018061 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.022959 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.026421 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.018700 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024171 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.032737 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.020514 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.028787 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.014529 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014235 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.016042 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.014421 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.012593 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.015014 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.012822 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012598 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.027755 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036827 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.054987 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.031355 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.049371 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.030676 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.025189 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.018700 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024171 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.032737 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.020514 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.028787 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.014529 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.015740 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.021396 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.014144 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.016004 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.014721 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012561 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.016994 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012666 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015837 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013004 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.014235 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.018941 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025260 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.036282 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.022138 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.033409 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.018903 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.014721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.190997 Printed all double excitations greater than 0.011866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3911 % Double Excitation Contribution : 8.6089 % ||T1||/||T2|| : 3.2582 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 | | -0.529018 | | 2 3 | 2 1 | 97 | | 0.359131 | | 3 2 | 1 1 | 65 | | 0.529018 | | 3 2 | 2 1 | 66 | | -0.359131 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012637 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.015073 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.012875 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.026812 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036185 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.054718 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.031149 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.049363 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.030763 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.025207 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012678 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015846 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013034 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.026812 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034664 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.050003 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.028316 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042428 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.024895 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.020299 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012676 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.018270 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.016949 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023843 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.035238 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.021575 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.032903 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.018711 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017214 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.017514 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.017899 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.022111 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.033377 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.018132 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.011853 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.023063 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026537 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.026812 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.034664 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.050003 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.028316 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042428 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.024895 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.020299 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.015657 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.021288 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.014082 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.015932 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018270 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.017214 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012330 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.014167 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013524 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.017065 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.017514 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.017899 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.022111 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.033377 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.018132 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.011853 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.023063 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.026537 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.018469 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023843 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.032477 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.020275 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.028658 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.014563 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014173 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.014167 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013524 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.012637 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.015073 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.012875 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012676 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.026812 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.036185 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.054718 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.031149 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049363 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.030763 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.025207 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.018469 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.023843 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.032477 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.020275 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028658 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.014563 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.015657 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.021288 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.014082 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015932 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.014167 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012330 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.017065 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.012678 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015846 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013034 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014173 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.016949 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.023843 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.035238 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.021575 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.032903 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.018711 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.014167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.191197 Printed all double excitations greater than 0.011736 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.301133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301135 8.194306 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.073300505087957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2036 % Double Excitation Contribution : 8.7964 % ||T1||/||T2|| : 3.2200 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 | | 0.526367 | | 2 3 | 2 1 | 97 | | -0.360494 | | 3 2 | 1 1 | 65 | | 0.526367 | | 3 2 | 2 1 | 66 | | -0.360494 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.012592 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.015013 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.012822 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.027743 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036813 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.054968 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.031344 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.049360 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.030672 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.025186 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012665 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015837 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013003 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.026740 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034564 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.049784 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.028207 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042198 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.024711 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.020186 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012598 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.018352 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018936 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025255 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.036273 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.022135 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.033405 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.018903 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017426 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.017433 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.017795 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.022013 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.033210 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.018058 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.022955 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.026418 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.026740 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034564 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.049784 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.028207 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.042198 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.024711 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.020186 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.015737 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.021392 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | 0.014143 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.016002 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.018352 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.017426 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012563 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.016043 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.014422 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.016988 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.017433 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.017795 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.022013 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.033210 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.018058 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.022955 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.026418 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.018695 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024165 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.032728 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.020510 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.028784 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.014529 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014234 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.016043 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.014422 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.012592 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.015013 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.012822 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012598 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.027743 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036813 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.054968 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.031344 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.049360 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.030672 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.025186 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.018695 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024165 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.032728 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.020510 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.028784 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.014529 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.015737 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.021392 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.014143 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.016002 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.014722 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012563 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.016988 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012665 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015837 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013003 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.014234 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.018936 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025255 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.036273 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.022135 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.033405 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.018903 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.014722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.191001 Printed all double excitations greater than 0.011864 ******************************************************************************* -------------------------- 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= 0.376428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2988871449 8.1331329366 2 0.3021768440 8.2226502023 3 0.3740722441 10.1790235575 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.075548563942192 @@ 4 2 -107.072258864858782 @@ 4 3 -107.000363464754287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9910 % Double Excitation Contribution (+/-): 0.7559 % / 2.2531 % ||T1||/||T2|| : 5.6775 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 | | 0.533057 | | 2 3 | 2 1 | 97 | | -0.374526 | | 3 2 | 1 1 | 65 | | 0.533057 | | 3 2 | 2 1 | 66 | | -0.374527 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007619 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.013885 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018653 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.028078 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.015970 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.025143 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.015601 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012792 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008028 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012781 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008140 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017114 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.020221 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.025231 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.010640 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.014237 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018450 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021423 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.010703 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.012549 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008505 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010215 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.008206 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009598 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009028 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012588 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.018639 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011317 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.017316 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.009875 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009036 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.008511 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.009092 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.008299 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.009186 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.010512 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.011394 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.015292 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.017094 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.008327 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.009266 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010090 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011733 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011525 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013453 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.012781 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017114 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.025231 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.014237 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021423 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.012549 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010215 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.007469 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.008364 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.009827 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.011295 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.007440 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007197 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008390 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008206 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009598 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009036 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.008002 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007723 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.008342 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.008889 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008511 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.009092 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.008299 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.009186 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.010512 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.011394 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.015292 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.017094 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.008327 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.009266 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010090 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011733 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011525 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.013453 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007957 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011417 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011025 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.016410 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010281 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.012358 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014767 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.007557 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007318 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008002 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007723 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007619 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.013885 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018654 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.028078 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.015970 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.025143 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.015601 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012792 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008140 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007957 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011417 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.016410 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010281 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014767 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.007557 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.007469 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.008364 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009827 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011295 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.007440 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007197 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008390 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.008342 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.008889 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008028 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007318 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.009028 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012588 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.018639 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011317 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017316 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.009875 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.020221 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.011025 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.010640 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.018450 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012358 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.010703 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.196968 Printed all double excitations greater than 0.006939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8717 % Double Excitation Contribution (+/-): 0.7918 % / 2.3365 % ||T1||/||T2|| : 5.5647 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 | | -0.544068 | | 2 3 | 2 1 | 97 | | 0.369819 | | 3 2 | 1 1 | 65 | | 0.544066 | | 3 2 | 2 1 | 66 | | -0.369818 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007785 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.014720 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019501 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.029031 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.016525 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.025837 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.015980 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013114 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008216 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013138 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008639 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017587 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.021181 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.025890 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.011155 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.014600 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.019286 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021907 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.011079 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.012793 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008855 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010417 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.008100 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009470 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009871 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.013141 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.018938 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011481 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.017336 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.009802 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009004 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.008724 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.009311 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.008497 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.009418 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.010760 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.011648 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.015651 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.017483 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.008496 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.009449 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.010302 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.011979 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011758 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013724 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.013138 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017587 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.025890 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.014600 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021907 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.012794 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010417 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.007428 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.008295 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.009737 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.011180 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.007360 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.007113 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008292 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008100 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009470 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009004 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.008206 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007470 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.008553 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.009102 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008724 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.009311 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.008497 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.009418 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.010760 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.011648 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.015651 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.017483 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.008496 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.009449 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010302 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011979 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011758 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.013724 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007957 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011457 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011336 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.016349 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010309 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.012728 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014642 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.007388 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007235 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008206 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007470 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.007785 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.014720 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019501 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.029031 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.016525 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025837 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.015980 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013114 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008639 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007957 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011457 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.016349 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.010309 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014642 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.007388 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.007428 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.008295 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009737 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011180 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.007360 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007113 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008292 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.008553 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.009102 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008216 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007235 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009871 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013141 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.018938 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.011481 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017336 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.009802 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.021181 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.011336 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.011155 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.019286 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012728 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.011079 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.196847 Printed all double excitations greater than 0.007075 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6261 % Double Excitation Contribution (+/-): 0.9952 % / 2.3787 % ||T1||/||T2|| : 5.3516 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 | | 0.423655 | | 2 3 | 2 1 | 97 | | 0.508866 | | 3 2 | 1 1 | 65 | | 0.423591 | | 3 2 | 2 1 | 66 | | 0.508785 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011497 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015538 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.023454 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.012683 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.020389 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.013543 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.010160 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010701 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.025199 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014754 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.020469 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.021475 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014139 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.011270 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015823 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.017382 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.009773 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.011287 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008039 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.011052 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.012965 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.013521 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017205 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.026338 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.015033 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.023761 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.014600 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.012216 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.007736 | | 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | 0.008120 | | 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | 0.007562 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.007515 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.007924 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.008672 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.008148 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.008650 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.013105 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.014370 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007951 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.009238 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009088 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010609 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010702 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014757 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.021479 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.011272 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.017384 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.011288 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008041 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.007774 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.008396 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | 0.007636 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.008496 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007499 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.008330 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.009844 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.010909 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.014166 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.016038 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.008136 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.009138 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.009664 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.011312 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.011054 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.012967 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.012218 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007737 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.007514 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.007923 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.008671 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.008147 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.008648 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013103 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.014367 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007950 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.009237 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009087 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010607 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.013124 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015508 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.021083 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.023624 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.013380 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.017193 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.020201 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.009879 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.011630 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.008063 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.009806 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011499 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015541 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.023458 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.012685 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.020392 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.013545 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.010162 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.025203 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.013126 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015510 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.023628 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.013382 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.020204 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.011632 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.007773 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.008394 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | 0.007635 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.008494 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.007498 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.008329 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.009843 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.010907 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.014164 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.016035 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.008135 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.009136 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.009663 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.011310 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.009249 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.008804 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.009808 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.013523 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017208 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.026342 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015035 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.023765 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.014603 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.020472 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.021087 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014141 | | 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | 0.008121 | | 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | 0.007563 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.009250 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.015825 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.017196 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.008806 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.009775 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.009881 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.008064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.196597 Printed all double excitations greater than 0.007347 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= 0.374072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298892 8.133271 2 0.302185 8.222886 3 0.374082 10.179278 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.000354122214148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9940 % Double Excitation Contribution (+/-): 0.7550 % / 2.2510 % ||T1||/||T2|| : 5.6804 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 | | 0.533064 | | 2 3 | 2 1 | 97 | | -0.374542 | | 3 2 | 1 1 | 65 | | 0.533062 | | 3 2 | 2 1 | 66 | | -0.374542 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007617 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.013870 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018636 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.028058 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.015961 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.025134 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.015598 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012790 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008028 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012766 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008130 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017097 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.020201 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.025211 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.010630 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.014227 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018439 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021414 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.010699 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.012546 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008502 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010213 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.008204 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009597 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009021 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012579 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.018629 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011311 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.017311 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.009873 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009035 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.008503 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.009083 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.008291 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.009177 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.010504 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.011386 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.015282 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.017085 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.008323 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.009262 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010087 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011729 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011522 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013451 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.012766 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017097 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.025211 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.014227 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021414 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.012546 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010213 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.007465 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.008359 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.009823 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.011291 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.007438 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007195 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008387 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008204 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009597 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009035 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.007999 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007722 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.008333 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.008881 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008503 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.009083 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.008291 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.009177 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.010503 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.011386 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.015282 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.017085 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.008323 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.009262 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010087 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011729 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011522 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.013451 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007949 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011407 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011017 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.016400 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010275 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.012352 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014763 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.007555 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007317 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.007999 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007722 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007617 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.013870 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018636 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.028059 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.015961 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.025134 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.015598 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012790 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008130 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007949 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011407 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.016400 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010275 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014763 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.007555 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.007465 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.008359 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009823 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011291 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.007438 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007195 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008387 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.008333 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.008881 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008028 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007317 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.009021 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012579 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.018629 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011311 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017311 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.009873 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.020201 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.011017 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.010630 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.018439 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012352 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.010699 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.196971 Printed all double excitations greater than 0.006935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8749 % Double Excitation Contribution (+/-): 0.7908 % / 2.3343 % ||T1||/||T2|| : 5.5677 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 | | -0.544100 | | 2 3 | 2 1 | 97 | | 0.369797 | | 3 2 | 1 1 | 65 | | 0.544100 | | 3 2 | 2 1 | 66 | | -0.369798 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007784 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.014708 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019484 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.029010 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.016515 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.025829 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.015977 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013111 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008214 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.013123 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008629 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017570 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.021161 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.025871 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.011144 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.014590 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.019276 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021899 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.011076 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.012791 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008851 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010415 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.008098 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009468 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009863 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.013132 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.018926 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011474 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.017329 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.009799 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009002 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.008716 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.009303 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.008489 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.009410 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.010753 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.011641 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.015642 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.017474 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.008493 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.009445 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.010299 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.011975 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011755 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013721 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.013123 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017570 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.025871 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.014590 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021899 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.012791 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010415 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.007423 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.008290 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.009731 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.011174 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.007357 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.007110 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008289 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008098 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009468 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009002 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.008205 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007468 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.008546 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.009094 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008716 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.009303 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.008489 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.009410 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.010753 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.011641 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.015642 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.017474 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.008493 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.009445 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010299 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011975 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011755 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.013721 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007949 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011448 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011325 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.016338 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010303 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.012721 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014637 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.007387 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007234 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008205 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007468 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.007784 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.014708 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019484 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.029010 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.016515 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025829 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.015977 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013111 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008629 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007949 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011448 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.016338 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.010303 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014637 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.007387 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.007423 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.008290 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009731 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011174 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.007357 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007110 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008289 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.008546 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.009094 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008214 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007234 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009863 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013132 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.018926 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.011474 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017329 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.009799 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.021161 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.011325 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.011144 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.019276 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012721 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.011076 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.196850 Printed all double excitations greater than 0.007071 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6300 % Double Excitation Contribution (+/-): 0.9939 % / 2.3761 % ||T1||/||T2|| : 5.3547 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 | | 0.423690 | | 2 3 | 2 1 | 97 | | 0.508858 | | 3 2 | 1 1 | 65 | | 0.423626 | | 3 2 | 2 1 | 66 | | 0.508777 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011484 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015525 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.023434 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.012672 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.020381 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.013540 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.010158 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010686 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.025172 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014738 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.020452 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.021455 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014129 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.011260 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015818 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.017373 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.009771 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.011284 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008037 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.011049 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.012962 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.013511 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017190 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.026320 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.015021 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.023752 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.014597 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.012213 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.007734 | | 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | 0.008115 | | 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | 0.007560 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.007508 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.007916 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.008664 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.008143 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.008644 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.013096 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.014361 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007948 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.009235 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009086 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010606 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010688 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014741 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.021459 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.011262 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.017376 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.011286 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008038 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | -0.007768 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | 0.008389 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | 0.007629 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.008488 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007492 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.008323 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.009838 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.010902 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.014159 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.016029 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.008133 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.009134 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.009661 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.011308 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.011051 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.012964 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.012215 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007735 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.007507 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.007915 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.008663 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.008141 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.008642 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013094 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.014359 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007946 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.009233 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009084 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010604 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.013112 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015492 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.021066 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.023607 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.013370 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.017184 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.020193 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.009877 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.011627 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.008060 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.009804 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011486 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015527 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.023438 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.012674 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.020384 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.013542 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.010160 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.025175 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.013114 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015495 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.023611 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.013373 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.020196 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.011629 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.007767 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.008388 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | 0.007628 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.008487 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.007491 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.008322 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.009837 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.010900 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.014157 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.016027 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.008132 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.009133 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.009659 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.011306 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.009245 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.008802 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.009805 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.013513 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017193 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.026324 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015024 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.023755 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.014599 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.020455 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.021070 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014131 | | 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | 0.008116 | | 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | 0.007562 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.009247 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.015820 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.017187 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.008803 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.009772 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.009878 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.008061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.196601 Printed all double excitations greater than 0.007343 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= 0.302185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298944 8.134686 2 0.302267 8.225116 Converged root to diff. -0.000082 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.072168230154929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0839 % Double Excitation Contribution (+/-): 0.7306 % / 2.1854 % ||T1||/||T2|| : 5.7700 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 | | 0.533275 | | 2 3 | 2 1 | 97 | | -0.374675 | | 3 2 | 1 1 | 65 | | 0.533275 | | 3 2 | 2 1 | 66 | | -0.374675 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007590 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.013443 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018149 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.027491 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.015648 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024864 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.015525 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012724 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008023 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012272 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007840 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016538 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.019616 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.024575 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.010337 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.013876 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018141 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021120 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.010625 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.012474 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008437 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010145 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.008165 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009557 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.008749 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012278 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.018283 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011121 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.017141 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.009832 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008989 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.008224 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.008832 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.008082 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.008969 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.010261 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.011163 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.014996 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.016814 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.008221 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.009165 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009989 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011633 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011465 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013395 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.012272 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016538 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.024575 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.013876 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021120 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.012474 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010145 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.007310 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.008217 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.009654 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.011130 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.007368 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007133 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008327 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008165 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009557 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008989 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.007897 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007677 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.008051 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.008629 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008224 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.008832 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.008082 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.008969 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.010261 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.011163 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.014996 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.016814 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.008221 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.009165 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009989 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011633 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011465 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.013395 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007640 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011074 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.010720 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.016022 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010068 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.012170 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014580 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.007518 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007271 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.007897 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007677 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007590 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.013443 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018149 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.027491 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.015648 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024864 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.015525 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012724 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.007840 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007640 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011074 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.016022 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010068 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014580 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.007518 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.007310 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.008217 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009654 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011130 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.007368 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007133 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008327 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.008051 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.008629 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008023 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007271 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008749 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012278 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.018283 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011121 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017141 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.009832 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.019616 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.010720 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.010337 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.018141 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012170 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.010625 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.197062 Printed all double excitations greater than 0.006831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9668 % Double Excitation Contribution (+/-): 0.7649 % / 2.2682 % ||T1||/||T2|| : 5.6541 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 | | -0.544421 | | 2 3 | 2 1 | 97 | | 0.369853 | | 3 2 | 1 1 | 65 | | 0.544421 | | 3 2 | 2 1 | 66 | | -0.369853 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007757 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.014337 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019021 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.028440 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.016203 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.025558 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.015906 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013047 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008211 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012625 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008327 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017009 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.020557 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.025228 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.010841 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.014235 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018969 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021601 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.011000 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.012720 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008784 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010346 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.008055 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009425 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009659 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012868 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.018585 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011290 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.017158 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.009756 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008956 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.008428 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.009043 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.008273 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.009195 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.010505 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.011412 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.015348 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.017195 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.008389 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.009346 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.010199 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.011878 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011698 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013665 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.012625 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017009 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.025228 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.014235 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021601 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.012720 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010346 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | -0.007265 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.008144 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.009558 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.011008 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.007285 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.007045 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008225 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008055 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009425 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008956 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.008119 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007427 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.008256 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.008834 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008428 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.009043 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.008273 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.009195 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.010505 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.011412 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.015348 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.017195 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.008389 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.009346 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010199 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011878 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011698 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.013665 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007647 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011126 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011019 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.015965 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010101 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.012533 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014453 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.007348 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007186 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.008119 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007427 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.007757 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.014337 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019021 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.028440 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.016203 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025558 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.015906 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013047 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008327 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007647 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011126 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.015965 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.010101 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014453 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.007348 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.007265 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.008144 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009558 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011008 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.007285 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007045 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008225 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.008256 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.008834 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008211 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007186 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009659 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012868 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.018585 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.011290 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017158 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.009756 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.020557 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.011019 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.010841 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018969 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012533 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.011000 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.196943 Printed all double excitations greater than 0.006966 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298941 8.134600 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.075494667052268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0873 % Double Excitation Contribution (+/-): 0.7297 % / 2.1831 % ||T1||/||T2|| : 5.7734 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 | | 0.533294 | | 2 3 | 2 1 | 97 | | -0.374672 | | 3 2 | 1 1 | 65 | | 0.533294 | | 3 2 | 2 1 | 66 | | -0.374672 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007588 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.013424 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018125 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.027460 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.015633 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024853 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.015521 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012722 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008023 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012255 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.007828 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016519 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.019589 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.024550 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.010325 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.013865 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018128 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021109 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.010620 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.012469 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008435 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010143 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.008164 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009556 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.008742 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012268 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.018270 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011113 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.017137 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.009832 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008990 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.008215 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.008822 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.008070 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.008956 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.010251 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.011153 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.014984 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.016800 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.008216 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.009160 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009984 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011627 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011461 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.013390 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.012255 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016519 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.024550 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.013865 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021109 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.012469 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010143 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.007305 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.008213 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.009649 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.011124 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | -0.007366 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007131 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008324 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008164 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009556 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008990 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.007898 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007680 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.008041 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.008619 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.008215 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.008822 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.008070 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.008956 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.010251 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.011153 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.014984 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.016800 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.008216 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.009160 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009984 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011627 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011461 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.013390 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007635 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011065 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.010708 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.016013 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010062 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.012163 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014577 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.007517 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007271 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.007898 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007680 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007588 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.013424 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018125 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.027460 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.015633 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024853 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.015521 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012722 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.007828 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007635 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011065 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.016013 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010062 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014577 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.007517 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.007305 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.008213 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009649 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.011124 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.007366 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007131 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008324 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.008041 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.008619 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008023 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007271 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008742 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012268 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.018270 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011113 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017137 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.009832 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.019589 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.010708 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.010325 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.018128 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012163 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.010620 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.197066 Printed all double excitations greater than 0.006827 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9905779197 Total MP2 energy: -107.3637443016 Total CC2 energy: -107.3682254506 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2183288 | 5.94103 | 47917.626 | 91.74 | | ^1A1 | 2 | 0.2699806 | 7.34655 | 59253.890 | 92.00 | | ^1A1 | 3 | 0.2750221 | 7.48373 | 60360.371 | 90.88 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2173221 | 5.91364 | 47696.691 | 96.73 | | ^3A1 | 2 | 0.2657024 | 7.23013 | 58314.939 | 97.26 | | ^3A1 | 3 | 0.2688995 | 7.31713 | 59016.616 | 97.11 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2062003 | 5.61100 | 45255.740 | 91.59 | | ^1B1 | 2 | 0.2830493 | 7.70216 | 62122.144 | 91.87 | | ^1B1 | 3 | 0.2871184 | 7.81289 | 63015.203 | 91.83 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2058007 | 5.60012 | 45168.032 | 96.91 | | ^3B1 | 2 | 0.2821747 | 7.67836 | 61930.180 | 96.87 | | ^3B1 | 3 | 0.2850829 | 7.75750 | 62568.465 | 96.97 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2062003 | 5.61100 | 45255.740 | 91.59 | | ^1B2 | 2 | 0.2830493 | 7.70216 | 62122.144 | 91.87 | | ^1B2 | 3 | 0.2871184 | 7.81289 | 63015.203 | 91.83 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2058007 | 5.60012 | 45168.032 | 96.91 | | ^3B2 | 2 | 0.2821747 | 7.67836 | 61930.180 | 96.87 | | ^3B2 | 3 | 0.2850829 | 7.75750 | 62568.465 | 96.97 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2699808 | 7.34655 | 59253.942 | 91.69 | | ^1A2 | 2 | 0.2712001 | 7.37973 | 59521.542 | 91.94 | | ^1A2 | 3 | 0.3362892 | 9.15089 | 73806.938 | 91.36 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2688974 | 7.31707 | 59016.166 | 97.11 | | ^3A2 | 2 | 0.2709690 | 7.37344 | 59470.816 | 96.97 | | ^3A2 | 3 | 0.3359438 | 9.14150 | 73731.150 | 96.72 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.1498966819 2 ^1A1 -107.0982448591 3 ^1A1 -107.0932033615 1 ^3A1 -107.1509033340 2 ^3A1 -107.1025230347 3 ^3A1 -107.0993259581 1 ^1B1 -107.1620251271 2 ^1B1 -107.0851761330 3 ^1B1 -107.0811070592 1 ^3B1 -107.1624247511 2 ^3B1 -107.0860507855 3 ^3B1 -107.0831425468 1 ^1B2 -107.1620251271 2 ^1B2 -107.0851761330 3 ^1B2 -107.0811070592 1 ^3B2 -107.1624247511 2 ^3B2 -107.0860507855 3 ^3B2 -107.0831425468 1 ^1A2 -107.0982446242 2 ^1A2 -107.0970253502 3 ^1A2 -107.0319362942 1 ^3A2 -107.0993280089 2 ^3A2 -107.0972564709 3 ^3A2 -107.0322816113 Total SCF energy: -106.9905779197 Total RSTAR energy: -107.3682254506 Total CCSD energy: -107.3632975584 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2594733 | 7.06063 | 56947.815 | 95.29 | | ^1A1 | 2 | 0.3031455 | 8.24901 | 66532.745 | 95.18 | | ^1A1 | 3 | 0.3186159 | 8.66998 | 69928.108 | 95.04 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2566723 | 6.98441 | 56333.063 | 98.35 | | ^3A1 | 2 | 0.2946578 | 8.01805 | 64669.903 | 98.56 | | ^3A1 | 3 | 0.3000667 | 8.16523 | 65857.023 | 98.47 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2430971 | 6.61501 | 53353.656 | 95.09 | | ^1B1 | 2 | 0.3206493 | 8.72531 | 70374.394 | 95.32 | | ^1B1 | 3 | 0.3234236 | 8.80081 | 70983.285 | 95.23 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2406934 | 6.54960 | 52826.098 | 98.37 | | ^3B1 | 2 | 0.3182699 | 8.66056 | 69852.171 | 98.42 | | ^3B1 | 3 | 0.3197097 | 8.69974 | 70168.159 | 98.42 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2430971 | 6.61501 | 53353.656 | 95.09 | | ^1B2 | 2 | 0.3206493 | 8.72531 | 70374.394 | 95.32 | | ^1B2 | 3 | 0.3234236 | 8.80081 | 70983.285 | 95.23 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2406934 | 6.54960 | 52826.098 | 98.37 | | ^3B2 | 2 | 0.3182699 | 8.66056 | 69852.171 | 98.42 | | ^3B2 | 3 | 0.3197097 | 8.69974 | 70168.159 | 98.42 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3031466 | 8.24904 | 66532.994 | 95.04 | | ^1A2 | 2 | 0.3043967 | 8.28306 | 66807.354 | 95.27 | | ^1A2 | 3 | 0.3771874 | 10.26379 | 82783.058 | 95.21 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3000655 | 8.16520 | 65856.755 | 98.47 | | ^3A2 | 2 | 0.3040019 | 8.27231 | 66720.710 | 98.40 | | ^3A2 | 3 | 0.3764284 | 10.24314 | 82616.473 | 98.38 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.1038242178 2 ^1A1 -107.0601520619 3 ^1A1 -107.0446816539 1 ^3A1 -107.1066252346 2 ^3A1 -107.0686397985 3 ^3A1 -107.0632308820 1 ^1B1 -107.1202004115 2 ^1B1 -107.0426482215 3 ^1B1 -107.0398739132 1 ^3B1 -107.1226041415 2 ^3B1 -107.0450276456 3 ^3B1 -107.0435878986 1 ^1B2 -107.1202004115 2 ^1B2 -107.0426482215 3 ^1B2 -107.0398739132 1 ^3B2 -107.1226041415 2 ^3B2 -107.0450276456 3 ^3B2 -107.0435878986 1 ^1A2 -107.0601509313 2 ^1A2 -107.0589008531 3 ^1A2 -106.9861101908 1 ^3A2 -107.0632321017 2 ^3A2 -107.0592956324 3 ^3A2 -106.9868692061 Total SCF energy: -106.9905779197 Total RSTAR energy: -107.3632975584 Total CC3 energy: -107.3744357089 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2541470 | 6.91569 | 55778.816 | 90.79 | | ^1A1 | 2 | 0.3011333 | 8.19425 | 66091.128 | 91.51 | | ^1A1 | 3 | 0.3130804 | 8.51935 | 68713.203 | 89.98 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2522214 | 6.86329 | 55356.193 | 96.41 | | ^3A1 | 2 | 0.2944774 | 8.01314 | 64630.327 | 97.26 | | ^3A1 | 3 | 0.2989306 | 8.13431 | 65607.675 | 97.09 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2394657 | 6.51619 | 52556.643 | 90.88 | | ^1B1 | 2 | 0.3170945 | 8.62858 | 69594.199 | 91.19 | | ^1B1 | 3 | 0.3212359 | 8.74127 | 70503.124 | 91.22 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2379510 | 6.47498 | 52224.211 | 96.72 | | ^3B1 | 2 | 0.3154414 | 8.58360 | 69231.377 | 96.76 | | ^3B1 | 3 | 0.3181871 | 8.65831 | 69833.990 | 96.85 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2394657 | 6.51619 | 52556.643 | 90.88 | | ^1B2 | 2 | 0.3170945 | 8.62858 | 69594.199 | 91.19 | | ^1B2 | 3 | 0.3212359 | 8.74127 | 70503.124 | 91.22 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2379510 | 6.47498 | 52224.211 | 96.72 | | ^3B2 | 2 | 0.3154414 | 8.58360 | 69231.377 | 96.76 | | ^3B2 | 3 | 0.3181871 | 8.65831 | 69833.990 | 96.85 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3011352 | 8.19431 | 66091.537 | 91.20 | | ^1A2 | 2 | 0.3024550 | 8.23022 | 66381.203 | 91.39 | | ^1A2 | 3 | 0.3746122 | 10.19372 | 82217.872 | 90.93 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2989410 | 8.13460 | 65609.974 | 97.09 | | ^3A2 | 2 | 0.3022675 | 8.22512 | 66340.043 | 96.97 | | ^3A2 | 3 | 0.3740816 | 10.17928 | 82101.418 | 96.63 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.1202887217 2 ^1A1 -107.0733023701 3 ^1A1 -107.0613553185 1 ^3A1 -107.1222143349 2 ^3A1 -107.0799582698 3 ^3A1 -107.0755051454 1 ^1B1 -107.1349700201 2 ^1B1 -107.0573412051 3 ^1B1 -107.0531998363 1 ^3B1 -107.1364846941 2 ^3B1 -107.0589943416 3 ^3B1 -107.0562486359 1 ^1B2 -107.1349700201 2 ^1B2 -107.0573412051 3 ^1B2 -107.0531998363 1 ^3B2 -107.1364846941 2 ^3B2 -107.0589943416 3 ^3B2 -107.0562486359 1 ^1A2 -107.0733005051 2 ^1A2 -107.0719806928 3 ^1A2 -106.9998235161 1 ^3A2 -107.0754946671 2 ^3A2 -107.0721682302 3 ^3A2 -107.0003541222 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 52528.826 13185.091 Date and time (Linux) : Thu Jan 23 11:11:57 2020 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 14 hours 35 minutes 36 seconds Total wall time used in DALTON: 3 hours 39 minutes 47 seconds Date and time (Linux) : Thu Jan 23 11:11:57 2020 Host name : nazare066.cluster