************************************************************************ *************** 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 07:31:38 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 2.100 ******************************************************************* *********** 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 0.56636347 Isotope 1 3 : 0.00000000 0.00000000 -1.53363653 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 12.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.5336365256 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5663634744 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 : 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.327525 0.000000 1.000000 0.000000 IC 6.327525 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 79869.93 MHz ( 2.664174 cm-1) @ Nuclear repulsion energy : 12.857142857143 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 0.49636169 1.26162550 4.20832969 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 4.11 seconds Total CPU time used in HERMIT: 4.39 seconds Total wall time used in HERMIT: 1.11 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 -26.383409 -2.629081 -1.527804 -0.663935 -0.180053 -0.104918 Huckel EWMO eigenvalues for symmetry : 2 -0.740977 -0.119023 Huckel EWMO eigenvalues for symmetry : 3 -0.740977 -0.119023 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 23 07:31:40 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 1.15 seconds WALL time used in FORMSUP is 0.55 seconds @ 1 -106.683178228 2.11D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.965330 @ MULPOP Li 0.90; F -0.90; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.819533968 7.41D-01 -1.36D-01 4 1 1 0 Virial theorem: -V/T = 1.999555 @ MULPOP Li 0.58; F -0.58; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.840583633 2.02D-01 -2.10D-02 4 1 1 0 Virial theorem: -V/T = 1.987048 @ MULPOP Li 0.59; F -0.59; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.843583574 4.28D-02 -3.00D-03 4 1 1 0 Virial theorem: -V/T = 1.989820 @ MULPOP Li 0.56; F -0.56; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.843971997 1.08D-02 -3.88D-04 4 1 1 0 Virial theorem: -V/T = 1.989718 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 6 -106.844001633 2.27D-03 -2.96D-05 4 1 1 0 Virial theorem: -V/T = 1.989733 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 7 -106.844002843 3.96D-04 -1.21D-06 4 1 1 0 Virial theorem: -V/T = 1.989742 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 8 -106.844002864 5.43D-05 -2.14D-08 4 1 1 0 Virial theorem: -V/T = 1.989742 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 9 -106.844002864 1.02D-05 -4.82D-10 4 1 1 0 Virial theorem: -V/T = 1.989742 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 10 -106.844002864 2.14D-06 -1.48D-11 4 1 1 0 Virial theorem: -V/T = 1.989742 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 11 -106.844002864 4.21D-07 -6.11D-13 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.844002864454 4.21D-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 -26.12614651 -2.40627478 -1.41212213 -0.53075513 0.00413036 0.04667403 0.06424533 0.13738652 0.17328820 0.19022262 0.21569426 0.34954310 0.43893448 0.44413112 0.47061266 0.50881351 0.59569444 0.74031536 0.86938701 0.96782252 1.00987536 1.03975952 1.21211306 1.26383359 2 B1 -0.54260394 0.03512362 0.12182156 0.19633998 0.32473136 0.46332242 0.49921429 0.57532230 0.69540089 0.95744741 1.12769341 1.26120804 1.37186929 1.37542868 1.46936013 1.59350354 1.97030601 2.59698143 3.23847315 4.33742660 4.80023016 3 B2 -0.54260394 0.03512362 0.12182156 0.19633998 0.32473136 0.46332242 0.49921429 0.57532230 0.69540089 0.95744741 1.12769341 1.26120804 1.37186929 1.37542868 1.46936013 1.59350354 1.97030601 2.59698143 3.23847315 4.33742660 4.80023016 4 A2 0.17328820 0.47061266 0.50881351 1.00987536 1.21211306 1.26383359 1.33388620 2.00030603 2.41741069 4.85166842 5.96863049 12.06085630 12.07636729 15.23437765 15.55461992 31.90080677 E(LUMO) : 0.00413036 au (symmetry 1) - E(HOMO) : -0.53075513 au (symmetry 1) ------------------------------------------ gap : 0.53488549 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.467 0.884 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.844002864454 @ Nuclear repulsion: 12.857142857143 @ Electronic energy: -119.701145721597 @ Final gradient norm: 0.000000420744 Date and time (Linux) : Thu Jan 23 07:31:40 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 0.0001 0.9783 0.1598 -0.0492 -0.0059 0.0355 -0.0454 2 Li :s 0.0002 0.0302 -0.1429 0.2509 -0.0997 0.0736 0.0582 3 Li :s 0.0007 0.0126 -0.0702 -0.0044 -11.7880 12.9434 -36.8002 4 Li :s 0.0012 -0.0775 0.0258 -0.0115 20.5667 -26.8581 63.3846 5 Li :s -0.0000 0.0030 -0.0012 0.0007 -2.9334 2.9828 -6.1480 6 Li :pz 0.0000 -0.0021 -0.0802 0.1640 0.0198 0.0090 -0.0264 7 Li :pz 0.0010 -0.1113 0.1225 -0.0919 -0.2462 -2.4977 -1.2889 8 Li :pz 0.0000 -0.0029 0.0013 -0.0268 -0.0733 -1.0998 -1.0843 9 Li :pz -0.0000 0.0005 -0.0002 0.0027 0.4952 1.3783 0.7192 10 Li :dxx 0.0000 0.0005 0.0035 -0.0122 0.0362 0.0312 0.0869 11 Li :dyy 0.0000 0.0005 0.0035 -0.0122 0.0362 0.0312 0.0869 12 Li :dzz 0.0000 -0.0082 -0.0092 0.0127 -0.0433 -0.4384 -0.1442 13 Li :dxx -0.0003 0.0022 0.0063 0.0079 -0.1254 0.3437 -0.2006 14 Li :dyy -0.0003 0.0022 0.0063 0.0079 -0.1254 0.3437 -0.2006 15 Li :dzz -0.0001 0.0042 0.0118 0.0231 0.0461 1.0750 0.0947 16 Li :dxx -0.0002 0.0106 -0.0022 0.0016 -2.2242 3.0660 -6.9215 17 Li :dyy -0.0002 0.0106 -0.0022 0.0016 -2.2242 3.0660 -6.9215 18 Li :dzz -0.0002 0.0113 -0.0052 -0.0158 -2.2735 2.8912 -6.9142 19 Li :fxxz -0.0000 0.0084 -0.0109 0.0060 0.0183 0.1374 0.0664 20 Li :fyyz -0.0000 0.0084 -0.0109 0.0060 0.0183 0.1374 0.0664 21 Li :fzzz -0.0000 0.0053 -0.0147 0.0140 -0.0025 0.0077 -0.0110 22 Li :fxxz -0.0001 0.0081 -0.0096 0.0095 0.0366 0.2733 0.1524 23 Li :fyyz -0.0001 0.0081 -0.0096 0.0095 0.0366 0.2733 0.1524 24 Li :fzzz -0.0001 0.0088 -0.0105 0.0067 0.0417 0.2902 0.1667 25 Li :g500 0.0000 0.0003 0.0000 -0.0010 0.0073 0.0041 0.0132 26 Li :g500 0.0000 0.0006 0.0001 -0.0020 0.0146 0.0083 0.0263 27 Li :g500 0.0000 0.0001 -0.0006 -0.0035 -0.0014 -0.0716 -0.0086 28 Li :g500 0.0000 0.0003 0.0000 -0.0010 0.0073 0.0041 0.0132 29 Li :g500 0.0000 0.0001 -0.0006 -0.0035 -0.0014 -0.0716 -0.0086 30 Li :g500 0.0000 -0.0006 -0.0014 -0.0017 -0.0117 -0.0929 -0.0330 31 F :s 1.0018 -0.0027 0.0080 0.0019 -0.0007 -0.0002 -0.0014 32 F :s 0.0079 0.1392 -0.9380 -0.0168 0.0208 -0.0343 -0.0343 33 F :s 0.0003 -0.0048 0.0044 -0.0265 0.0096 0.0052 0.0158 34 F :s -0.0025 0.0001 -0.0032 0.0096 0.0150 -0.0147 0.0105 35 F :s -0.0049 0.0386 0.0097 -0.0053 0.1841 1.9500 0.9604 36 F :pz -0.0003 -0.0816 0.0353 -0.9777 0.0150 -0.0400 -0.0193 37 F :pz -0.0000 0.0006 -0.0019 -0.0139 0.0090 0.0977 0.0423 38 F :pz 0.0000 -0.0007 0.0086 0.0941 -0.0416 -0.4173 -0.1821 39 F :pz 0.0004 0.0011 -0.0011 -0.0482 -0.0464 -0.4748 -0.2647 46 F :dxx 0.0003 -0.0028 -0.0007 -0.0177 0.0087 -0.0028 0.0144 47 F :dyy 0.0003 -0.0028 -0.0007 -0.0177 0.0087 -0.0028 0.0144 48 F :dzz 0.0003 0.0039 -0.0093 -0.0070 0.0108 0.0265 0.0202 52 F :fxxz 0.0000 0.0005 0.0001 -0.0095 0.0038 0.0357 0.0153 53 F :fyyz 0.0000 0.0005 0.0001 -0.0095 0.0038 0.0357 0.0153 54 F :fzzz 0.0000 -0.0013 0.0016 -0.0128 0.0033 0.0346 0.0148 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0457 -0.0000 0.0584 0.0245 -0.0929 0.0306 0.2476 2 Li :s 0.0796 -0.0000 0.2536 -0.0721 -0.0520 0.2717 0.4524 3 Li :s 23.8612 -0.0000 61.0500 -15.0867 -37.9262 -58.0392 -25.9296 4 Li :s -50.9220 0.0000-101.3336 19.3761 87.3105 92.0354 18.8927 5 Li :s 3.6288 -0.0000 6.5173 -1.1629 -4.2513 -4.3879 -1.0535 6 Li :pz 0.0030 0.0000 -0.0524 0.0232 -0.0629 -0.0433 -0.0244 7 Li :pz -5.8222 -0.0000 1.8564 -4.3455 13.5507 -6.1342 -15.9283 8 Li :pz -2.3399 -0.0000 0.6479 -2.6346 2.6021 -1.5683 -1.2785 9 Li :pz 1.0288 0.0000 -0.2270 0.8835 -0.6755 0.4065 0.2799 10 Li :dxx -0.0888 0.4173 0.0409 0.3422 -0.0209 -0.3324 0.0212 11 Li :dyy -0.0888 -0.4173 0.0409 0.3422 -0.0209 -0.3324 0.0212 12 Li :dzz -0.5627 -0.0000 0.0092 -1.2385 1.3232 -0.7163 -2.4670 13 Li :dxx 1.5310 -1.8735 -0.4433 -0.6197 -2.4965 2.6667 1.8766 14 Li :dyy 1.5310 1.8735 -0.4433 -0.6197 -2.4965 2.6667 1.8766 15 Li :dzz 0.6784 0.0000 0.7367 3.4454 -1.4353 0.7703 6.2500 16 Li :dxx 5.6535 0.9180 11.9848 -1.8077 -10.8130 -11.7397 -1.9048 17 Li :dyy 5.6535 -0.9180 11.9848 -1.8077 -10.8130 -11.7397 -1.9048 18 Li :dzz 6.4745 0.0000 11.2984 -3.0968 -11.4831 -11.0771 -2.5191 19 Li :fxxz 0.2886 0.0131 -0.0760 0.3403 -0.6323 0.3711 0.3297 20 Li :fyyz 0.2886 -0.0131 -0.0760 0.3403 -0.6323 0.3711 0.3297 21 Li :fzzz 0.0354 -0.0000 0.0076 -0.0168 -0.0567 -0.0046 -0.0663 22 Li :fxxz 0.6440 -0.0356 -0.2649 0.5150 -1.5326 0.6367 2.0071 23 Li :fyyz 0.6440 0.0356 -0.2649 0.5150 -1.5326 0.6367 2.0071 24 Li :fzzz 0.6283 0.0000 -0.2218 0.7282 -1.4483 0.8932 1.0372 25 Li :g500 -0.0480 0.1423 0.0360 0.0840 0.0380 -0.1552 0.0161 26 Li :g500 -0.0960 0.0000 0.0720 0.1679 0.0760 -0.3104 0.0322 27 Li :g500 -0.0916 0.1432 0.0110 -0.1656 0.1564 -0.2119 -0.5722 28 Li :g500 -0.0480 -0.1423 0.0360 0.0840 0.0380 -0.1552 0.0161 29 Li :g500 -0.0916 -0.1432 0.0110 -0.1656 0.1564 -0.2119 -0.5722 30 Li :g500 -0.0767 -0.0000 -0.0112 -0.2934 0.1964 -0.0975 -0.6939 31 F :s 0.0074 0.0000 -0.0033 -0.0135 -0.0160 -0.0070 0.0398 32 F :s 0.1019 0.0000 -0.0234 0.0404 0.0814 -0.1057 0.1355 33 F :s -0.0786 -0.0000 0.0467 0.1953 0.2037 0.0948 -0.5566 34 F :s -0.1854 -0.0000 0.1325 0.4102 0.6037 0.1978 -1.9068 35 F :s 5.3204 0.0000 -2.2075 2.0128 -12.8058 3.6458 19.9378 36 F :pz -0.0273 -0.0000 0.0552 0.0943 0.0436 0.0270 0.0587 37 F :pz 0.2178 -0.0000 -0.0361 0.2463 -0.4452 0.2527 0.0979 38 F :pz -0.9090 0.0000 0.1498 -1.0742 1.8664 -1.0602 -0.4815 39 F :pz -1.1324 -0.0000 0.4588 -0.7519 2.7759 -1.2495 -3.3581 40 F :dxx -0.0020 0.0003 0.0014 0.0054 0.0054 0.0030 -0.0146 41 F :dyy -0.0020 -0.0003 0.0014 0.0054 0.0054 0.0030 -0.0146 42 F :dzz -0.0031 0.0000 0.0009 0.0054 0.0086 0.0008 -0.0154 43 F :dxx -0.0074 0.0002 0.0040 0.0144 0.0178 0.0066 -0.0407 44 F :dyy -0.0074 -0.0002 0.0040 0.0144 0.0178 0.0066 -0.0407 45 F :dzz -0.0026 -0.0000 0.0026 0.0145 0.0084 0.0084 -0.0440 46 F :dxx -0.1079 -0.0002 0.0605 0.2038 0.2794 0.0906 -0.7198 47 F :dyy -0.1079 0.0002 0.0605 0.2038 0.2794 0.0906 -0.7198 48 F :dzz -0.0241 -0.0000 0.0418 0.2527 0.1152 0.1620 -0.6817 52 F :fxxz 0.0764 -0.0001 -0.0119 0.0936 -0.1564 0.0861 0.0416 53 F :fyyz 0.0764 0.0001 -0.0119 0.0936 -0.1564 0.0861 0.0416 54 F :fzzz 0.0741 -0.0000 -0.0102 0.0902 -0.1531 0.0858 0.0366 56 F :g500 -0.0009 -0.0000 0.0009 0.0036 0.0026 0.0024 -0.0112 57 F :g500 -0.0020 0.0001 0.0010 0.0041 0.0050 0.0016 -0.0104 59 F :g500 -0.0020 -0.0001 0.0010 0.0041 0.0050 0.0016 -0.0104 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.0773 -0.0017 0.0397 -0.0051 0.0744 -0.0003 -0.0000 2 Li :px 0.0039 -0.1554 -0.3657 -0.3722 1.4470 0.3889 0.0000 3 Li :px -0.0196 0.6767 2.2495 1.2125 -2.4917 0.0975 0.0000 4 Li :px 0.0028 -1.3638 -1.2287 -0.4825 0.8171 -0.0355 0.0000 5 Li :dxz -0.0306 0.0883 -0.2179 0.8964 0.4773 0.8286 -0.0000 6 Li :dxz 0.0106 -0.3486 1.0410 -3.9983 -2.5108 -3.6951 0.0000 7 Li :dxz -0.0197 0.1744 -0.6265 1.7726 0.6616 0.9255 0.0000 8 Li :fxxx -0.0031 0.0092 0.0277 0.0054 -0.0726 0.0953 0.0840 9 Li :fxyy -0.0031 0.0092 0.0277 0.0054 -0.0726 0.0953 -0.2519 10 Li :fxzz -0.0128 0.0176 0.0425 0.0636 -0.0940 -0.1985 -0.0000 11 Li :fxxx -0.0040 -0.0287 -0.0834 -0.0296 0.2327 -0.2429 -0.2643 12 Li :fxyy -0.0040 -0.0287 -0.0834 -0.0296 0.2327 -0.2429 0.7929 13 Li :fxzz -0.0031 -0.0318 -0.0751 -0.1760 0.1775 0.9401 -0.0000 14 Li :g500 -0.0006 0.0265 -0.0804 0.2971 0.1846 0.3328 0.0062 15 Li :g500 -0.0006 0.0265 -0.0804 0.2971 0.1846 0.3328 -0.0185 16 Li :g500 -0.0026 0.0288 -0.0747 0.2994 0.1720 0.3566 -0.0000 17 F :px -0.9058 0.0524 -0.1117 -0.1378 -0.1905 0.0405 -0.0000 18 F :px 0.0039 0.0143 0.0165 0.0795 -0.0329 -0.2656 0.0000 19 F :px 0.0163 -0.0643 -0.0719 -0.3416 0.1487 1.1197 0.0000 20 F :px -0.0315 0.0132 -0.0616 0.1418 0.0188 -1.3116 -0.0000 23 F :dxz 0.0179 0.0030 0.0113 0.0185 -0.0276 -0.0644 0.0000 27 F :fxxx -0.0023 0.0065 0.0066 0.0339 -0.0146 -0.1080 -0.0014 28 F :fxyy -0.0023 0.0065 0.0066 0.0339 -0.0146 -0.1080 0.0041 29 F :fxzz -0.0071 0.0073 0.0067 0.0340 -0.0171 -0.1000 0.0000 Orbital 8 9 10 11 1 Li :px 0.0661 -0.3215 0.0147 0.1046 2 Li :px -1.5357 -1.3219 -5.0609 -3.6257 3 Li :px 1.1712 -1.9860 0.1945 0.1674 4 Li :px -0.3168 0.5341 -0.0487 -0.0406 5 Li :dxz 1.8833 0.7327 -1.9189 1.8262 6 Li :dxz -8.8407 -4.0479 3.2175 -10.2213 7 Li :dxz 1.4260 0.5094 -0.7459 0.9946 8 Li :fxxx 0.0072 -0.1469 0.1386 0.2637 9 Li :fxyy 0.0072 -0.1469 0.1386 0.2637 10 Li :fxzz 0.2240 -0.2162 -0.3255 -0.7087 11 Li :fxxx 0.0118 0.5793 0.3919 0.1714 12 Li :fxyy 0.0118 0.5793 0.3919 0.1714 13 Li :fxzz -0.8369 0.1641 -0.6024 -0.0026 14 Li :g500 0.6133 0.2883 -0.5538 0.8106 15 Li :g500 0.6133 0.2883 -0.5538 0.8106 16 Li :g500 0.6009 0.2368 -0.6960 0.7590 17 F :px 0.2781 0.2028 -0.1302 -0.3467 18 F :px 0.3871 0.0579 0.5209 0.3413 19 F :px -1.6547 -0.2441 -2.3249 -1.6177 20 F :px 1.8690 1.5080 6.1943 4.1120 22 F :dxz -0.0009 0.0015 -0.0042 -0.0322 23 F :dxz 0.0129 -0.0482 -0.1737 -0.3454 27 F :fxxx 0.1648 0.0277 0.2350 0.1666 28 F :fxyy 0.1648 0.0277 0.2350 0.1666 29 F :fxzz 0.1666 0.0217 0.2321 0.1833 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.0773 -0.0017 0.0397 -0.0051 0.0744 -0.0003 -0.0000 2 Li :py 0.0039 -0.1554 -0.3657 -0.3722 1.4470 0.3889 0.0000 3 Li :py -0.0196 0.6767 2.2495 1.2125 -2.4917 0.0975 0.0000 4 Li :py 0.0028 -1.3638 -1.2287 -0.4825 0.8171 -0.0355 0.0000 5 Li :dyz -0.0306 0.0883 -0.2179 0.8964 0.4773 0.8286 -0.0000 6 Li :dyz 0.0106 -0.3486 1.0410 -3.9983 -2.5108 -3.6951 0.0000 7 Li :dyz -0.0197 0.1744 -0.6265 1.7726 0.6616 0.9255 0.0000 8 Li :fxxy -0.0031 0.0092 0.0277 0.0054 -0.0726 0.0953 -0.2519 9 Li :fyyy -0.0031 0.0092 0.0277 0.0054 -0.0726 0.0953 0.0840 10 Li :fyzz -0.0128 0.0176 0.0425 0.0636 -0.0940 -0.1985 -0.0000 11 Li :fxxy -0.0040 -0.0287 -0.0834 -0.0296 0.2327 -0.2429 0.7929 12 Li :fyyy -0.0040 -0.0287 -0.0834 -0.0296 0.2327 -0.2429 -0.2643 13 Li :fyzz -0.0031 -0.0318 -0.0751 -0.1760 0.1775 0.9401 -0.0000 14 Li :g500 -0.0006 0.0265 -0.0804 0.2971 0.1846 0.3328 -0.0185 15 Li :g500 -0.0006 0.0265 -0.0804 0.2971 0.1846 0.3328 0.0062 16 Li :g500 -0.0026 0.0288 -0.0747 0.2994 0.1720 0.3566 0.0000 17 F :py -0.9058 0.0524 -0.1117 -0.1378 -0.1905 0.0405 -0.0000 18 F :py 0.0039 0.0143 0.0165 0.0795 -0.0329 -0.2656 0.0000 19 F :py 0.0163 -0.0643 -0.0719 -0.3416 0.1487 1.1197 0.0000 20 F :py -0.0315 0.0132 -0.0616 0.1418 0.0188 -1.3116 -0.0000 23 F :dyz 0.0179 0.0030 0.0113 0.0185 -0.0276 -0.0644 0.0000 27 F :fxxy -0.0023 0.0065 0.0066 0.0339 -0.0146 -0.1080 0.0041 28 F :fyyy -0.0023 0.0065 0.0066 0.0339 -0.0146 -0.1080 -0.0014 29 F :fyzz -0.0071 0.0073 0.0067 0.0340 -0.0171 -0.1000 0.0000 Orbital 8 9 10 11 1 Li :py 0.0661 -0.3215 0.0147 0.1046 2 Li :py -1.5357 -1.3219 -5.0609 -3.6257 3 Li :py 1.1712 -1.9860 0.1945 0.1674 4 Li :py -0.3168 0.5341 -0.0487 -0.0406 5 Li :dyz 1.8833 0.7327 -1.9189 1.8262 6 Li :dyz -8.8407 -4.0479 3.2175 -10.2213 7 Li :dyz 1.4260 0.5094 -0.7459 0.9946 8 Li :fxxy 0.0072 -0.1469 0.1386 0.2637 9 Li :fyyy 0.0072 -0.1469 0.1386 0.2637 10 Li :fyzz 0.2240 -0.2162 -0.3255 -0.7087 11 Li :fxxy 0.0118 0.5793 0.3919 0.1714 12 Li :fyyy 0.0118 0.5793 0.3919 0.1714 13 Li :fyzz -0.8369 0.1641 -0.6024 -0.0026 14 Li :g500 0.6133 0.2883 -0.5538 0.8106 15 Li :g500 0.6133 0.2883 -0.5538 0.8106 16 Li :g500 0.6009 0.2368 -0.6960 0.7590 17 F :py 0.2781 0.2028 -0.1302 -0.3467 18 F :py 0.3871 0.0579 0.5209 0.3413 19 F :py -1.6547 -0.2441 -2.3249 -1.6177 20 F :py 1.8690 1.5080 6.1943 4.1120 22 F :dyz -0.0009 0.0015 -0.0042 -0.0322 23 F :dyz 0.0129 -0.0482 -0.1737 -0.3454 27 F :fxxy 0.1648 0.0277 0.2350 0.1666 28 F :fyyy 0.1648 0.0277 0.2350 0.1666 29 F :fyzz 0.1666 0.0217 0.2321 0.1833 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8347 -1.6994 0.8409 -3.0751 -0.0789 -0.0000 0.1078 2 Li :dxy 3.7470 7.8630 -3.8493 11.4949 0.6503 0.0000 -0.2154 3 Li :dxy -1.8360 -1.6411 0.7516 -1.4322 -0.0790 -0.0000 0.0229 4 Li :fxyz -0.0262 0.1901 0.4115 0.0635 0.3642 0.0000 1.5940 5 Li :fxyz 0.0712 -0.6073 -1.1541 -0.0221 -0.1433 -0.0000 -1.0301 6 Li :g500 -0.2846 -0.5971 0.2822 -1.0706 -0.1800 -0.2887 0.0326 7 Li :g500 -0.2846 -0.5971 0.2822 -1.0706 -0.1800 0.2887 0.0326 8 Li :g500 -0.2864 -0.5764 0.3309 -1.1114 0.6483 -0.0000 -0.0705 9 F :dxy -0.0005 0.0013 -0.0002 -0.0035 0.0140 0.0000 0.0090 10 F :dxy -0.0003 -0.0014 -0.0120 -0.0051 -0.0168 -0.0000 0.0046 11 F :dxy 0.0004 -0.0142 -0.0758 -0.0094 -0.2518 -0.0000 -0.0175 13 F :fxyz 0.0002 0.0086 0.0160 0.0084 0.0337 0.0000 0.0285 Orbital 8 9 10 1 Li :dxy -0.8579 -0.5721 0.1700 2 Li :dxy 9.8767 -0.1489 1.0481 3 Li :dxy -0.9514 0.0232 -0.0892 4 Li :fxyz -0.1285 -1.0797 0.3307 5 Li :fxyz 0.0423 0.3149 -0.2192 6 Li :g500 -1.0855 0.0806 -0.1306 7 Li :g500 -1.0855 0.0806 -0.1306 8 Li :g500 -1.1383 -0.4121 -0.1188 9 F :dxy 0.0020 -0.0048 -0.0400 10 F :dxy 0.0197 0.1719 -0.0194 11 F :dxy 0.1489 1.6693 -0.0427 12 F :fxyz -0.0032 0.0015 -0.0916 13 F :fxyz 0.0033 0.0028 1.0664 14 F :g500 -0.0026 -0.0339 -0.0264 15 F :g500 -0.0026 -0.0339 -0.0264 16 F :g500 -0.0030 -0.0324 -0.0296 Total CPU time used in SIRIUS : 2.56 seconds Total wall time used in SIRIUS : 0.91 seconds Date and time (Linux) : Thu Jan 23 07:31:40 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 : -107.2141569140278392 Iter. 1: Coupled cluster CC2 energy : -107.2140600051478856 Iter. 2: Coupled cluster CC2 energy : -107.2167883424184964 Iter. 3: Coupled cluster CC2 energy : -107.2175538946958397 Iter. 4: Coupled cluster CC2 energy : -107.2174264949568538 Iter. 5: Coupled cluster CC2 energy : -107.2174143363455556 Iter. 6: Coupled cluster CC2 energy : -107.2174357500813926 Iter. 7: Coupled cluster CC2 energy : -107.2174386649812163 Iter. 8: Coupled cluster CC2 energy : -107.2174364266786313 Iter. 9: Coupled cluster CC2 energy : -107.2174364529688546 Iter. 10: Coupled cluster CC2 energy : -107.2174363996018087 Iter. 11: Coupled cluster CC2 energy : -107.2174363759286280 Iter. 12: Coupled cluster CC2 energy : -107.2174364004438303 Iter. 13: Coupled cluster CC2 energy : -107.2174364085129668 CC2 energy converged to within 0.10D-07 is -107.217436408513 Final 2-norm of the CC vector function: 7.70117846D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8440028645 Total MP2 energy: -107.2141569140 Total CC2 energy: -107.2174364085 +--------------------------------------------+ ! 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.170 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 0.2417086848 6.5772278903 2 0.3215575623 8.7500263735 3 0.3497395680 9.5168977586 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.975727723663539 @@ 1 2 -106.895878846206543 @@ 1 3 -106.867696840500528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7791 % Double Excitation Contribution : 7.2209 % ||T1||/||T2|| : 3.5845 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 | | 0.763902 | | 1 1 | 3 4 | 171 | | -0.497039 | | 1 1 | 6 4 | 174 | | -0.200496 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.055416 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.055416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.192644 Printed all double excitations greater than 0.053744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6102 % Double Excitation Contribution : 7.3898 % ||T1||/||T2|| : 3.5401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.842124 | | 1 1 | 4 4 | 172 | | -0.350706 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.065501 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.061302 | | 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | 0.055865 | | 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | -0.061441 | | 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | 0.055865 | | 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | -0.061441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9241 Printed all single excitations greater than 0.192468 Printed all double excitations greater than 0.054368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1057 % Double Excitation Contribution : 7.8943 % ||T1||/||T2|| : 3.4158 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 | | 0.566062 | | 1 1 | 3 4 | 171 | | 0.709508 | | 1 1 | 6 4 | 174 | | 0.258222 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 4 4 3 | 171 116 | 14651 | -0.011568 | | 1 1 1 1 | 3 7 4 3 | 171 119 | 14654 | -0.012417 | | 1 1 1 1 | 1 8 4 3 | 169 120 | 14316 | -0.015319 | | 1 1 1 1 | 3 8 4 3 | 171 120 | 14655 | -0.018627 | | 1 1 1 1 | 1 14 4 3 | 169 126 | 14322 | 0.017926 | | 1 1 1 1 | 3 14 4 3 | 171 126 | 14661 | 0.021978 | | 1 1 1 1 | 3 15 4 3 | 171 127 | 14662 | -0.011721 | | 1 1 1 1 | 1 24 4 3 | 169 136 | 14332 | 0.015391 | | 1 1 1 1 | 3 24 4 3 | 171 136 | 14671 | 0.018669 | | 1 1 1 1 | 3 25 4 3 | 171 137 | 14672 | 0.011712 | | 1 1 1 1 | 3 31 4 3 | 171 143 | 14678 | -0.013028 | | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.013470 | | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.014885 | | 1 1 1 1 | 6 1 4 4 | 174 169 | 15220 | -0.019728 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.042240 | | 1 1 1 1 | 9 1 4 4 | 177 169 | 15745 | -0.013503 | | 1 1 1 1 | 10 1 4 4 | 178 169 | 15922 | -0.012905 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.043241 | | 1 1 1 1 | 16 1 4 4 | 184 169 | 17005 | -0.032366 | | 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | 0.014887 | | 1 1 1 1 | 21 1 4 4 | 189 169 | 17935 | -0.022531 | | 1 1 1 1 | 24 1 4 4 | 192 169 | 18505 | 0.011966 | | 1 1 1 1 | 30 1 4 4 | 198 169 | 19672 | -0.018466 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.017430 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.014030 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.052400 | | 1 1 1 1 | 9 3 4 4 | 177 171 | 15747 | -0.013254 | | 1 1 1 1 | 10 3 4 4 | 178 171 | 15924 | -0.012532 | | 1 1 1 1 | 13 3 4 4 | 181 171 | 16461 | -0.051679 | | 1 1 1 1 | 16 3 4 4 | 184 171 | 17007 | -0.039141 | | 1 1 1 1 | 18 3 4 4 | 186 171 | 17376 | 0.015399 | | 1 1 1 1 | 21 3 4 4 | 189 171 | 17937 | -0.028564 | | 1 1 1 1 | 23 3 4 4 | 191 171 | 18316 | -0.011629 | | 1 1 1 1 | 24 3 4 4 | 192 171 | 18507 | 0.013860 | | 1 1 1 1 | 25 3 4 4 | 193 171 | 18699 | -0.013844 | | 1 1 1 1 | 26 3 4 4 | 194 171 | 18892 | -0.012200 | | 1 1 1 1 | 30 3 4 4 | 198 171 | 19674 | -0.022243 | | 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | -0.013662 | | 1 1 1 1 | 13 6 4 4 | 181 174 | 16464 | -0.016923 | | 1 1 1 1 | 16 6 4 4 | 184 174 | 17010 | -0.013139 | | 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.022973 | | 2 1 2 1 | 2 1 1 4 | 226 169 | 25594 | 0.038511 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.039578 | | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.041720 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.043855 | | 2 1 2 1 | 8 1 1 4 | 232 169 | 26965 | -0.022724 | | 2 1 2 1 | 10 1 1 4 | 234 169 | 27430 | 0.026101 | | 2 1 2 1 | 13 1 1 4 | 237 169 | 28135 | -0.016884 | | 2 1 2 1 | 15 1 1 4 | 239 169 | 28610 | 0.016526 | | 2 1 2 1 | 17 1 1 4 | 241 169 | 29089 | 0.011273 | | 2 1 2 1 | 18 1 1 4 | 242 169 | 29330 | 0.011348 | | 2 1 2 1 | 1 3 1 4 | 225 171 | 25371 | -0.025163 | | 2 1 2 1 | 2 3 1 4 | 226 171 | 25596 | 0.044718 | | 2 1 2 1 | 3 3 1 4 | 227 171 | 25822 | 0.044320 | | 2 1 2 1 | 4 3 1 4 | 228 171 | 26049 | 0.051703 | | 2 1 2 1 | 7 3 1 4 | 231 171 | 26736 | -0.050534 | | 2 1 2 1 | 8 3 1 4 | 232 171 | 26967 | -0.030534 | | 2 1 2 1 | 9 3 1 4 | 233 171 | 27199 | 0.011730 | | 2 1 2 1 | 10 3 1 4 | 234 171 | 27432 | 0.031819 | | 2 1 2 1 | 13 3 1 4 | 237 171 | 28137 | -0.020603 | | 2 1 2 1 | 15 3 1 4 | 239 171 | 28612 | 0.020355 | | 2 1 2 1 | 17 3 1 4 | 241 171 | 29091 | 0.013439 | | 2 1 2 1 | 18 3 1 4 | 242 171 | 29332 | 0.014109 | | 2 1 2 1 | 2 6 1 4 | 226 174 | 25599 | 0.015101 | | 2 1 2 1 | 3 6 1 4 | 227 174 | 25825 | 0.013260 | | 2 1 2 1 | 4 6 1 4 | 228 174 | 26052 | 0.018622 | | 2 1 2 1 | 7 6 1 4 | 231 174 | 26739 | -0.015717 | | 2 1 2 1 | 8 6 1 4 | 232 174 | 26970 | -0.012093 | | 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.022973 | | 3 1 3 1 | 2 1 1 4 | 257 169 | 33065 | 0.038511 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.039579 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.041720 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.043855 | | 3 1 3 1 | 8 1 1 4 | 263 169 | 34622 | -0.022724 | | 3 1 3 1 | 10 1 1 4 | 265 169 | 35149 | 0.026100 | | 3 1 3 1 | 13 1 1 4 | 268 169 | 35947 | -0.016884 | | 3 1 3 1 | 15 1 1 4 | 270 169 | 36484 | 0.016526 | | 3 1 3 1 | 17 1 1 4 | 272 169 | 37025 | 0.011273 | | 3 1 3 1 | 18 1 1 4 | 273 169 | 37297 | 0.011348 | | 3 1 3 1 | 1 3 1 4 | 256 171 | 32811 | -0.025162 | | 3 1 3 1 | 2 3 1 4 | 257 171 | 33067 | 0.044718 | | 3 1 3 1 | 3 3 1 4 | 258 171 | 33324 | 0.044319 | | 3 1 3 1 | 4 3 1 4 | 259 171 | 33582 | 0.051702 | | 3 1 3 1 | 7 3 1 4 | 262 171 | 34362 | -0.050534 | | 3 1 3 1 | 8 3 1 4 | 263 171 | 34624 | -0.030534 | | 3 1 3 1 | 9 3 1 4 | 264 171 | 34887 | 0.011730 | | 3 1 3 1 | 10 3 1 4 | 265 171 | 35151 | 0.031819 | | 3 1 3 1 | 13 3 1 4 | 268 171 | 35949 | -0.020603 | | 3 1 3 1 | 15 3 1 4 | 270 171 | 36486 | 0.020355 | | 3 1 3 1 | 17 3 1 4 | 272 171 | 37027 | 0.013439 | | 3 1 3 1 | 18 3 1 4 | 273 171 | 37299 | 0.014109 | | 3 1 3 1 | 2 6 1 4 | 257 174 | 33070 | 0.015101 | | 3 1 3 1 | 3 6 1 4 | 258 174 | 33327 | 0.013262 | | 3 1 3 1 | 4 6 1 4 | 259 174 | 33585 | 0.018622 | | 3 1 3 1 | 7 6 1 4 | 262 174 | 34365 | -0.015717 | | 3 1 3 1 | 8 6 1 4 | 263 174 | 34627 | -0.012093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.191943 Printed all double excitations greater than 0.011239 -------------------------- 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.170 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 0.2408689355 6.5543771478 2 0.3193038605 8.6887000274 3 0.3490791634 9.4989272361 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.976567473026549 @@ 1 2 -106.898132548028570 @@ 1 3 -106.868357245071238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1861 % Double Excitation Contribution (+/-): 1.0074 % / 1.8064 % ||T1||/||T2|| : 5.8769 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 | | 0.776183 | | 1 1 | 3 4 | 171 | | -0.508535 | | 1 1 | 6 4 | 174 | | -0.203872 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.007498 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.009425 | | 1 1 1 1 | 24 1 4 3 | 192 113 | (+) 18449 | -0.006772 | | 1 1 1 1 | 25 1 4 3 | 193 113 | (+) 18641 | -0.006881 | | 1 1 1 1 | 28 1 4 3 | 196 113 | (+) 19223 | -0.006792 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009902 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.011806 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.007572 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.009994 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.007004 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007079 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.008741 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024565 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.007668 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.026677 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.020459 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.007576 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.015466 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | 0.007398 | | 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.007622 | | 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.006864 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.011886 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.014184 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.016354 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.012746 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.010172 | | 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | 0.007504 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.011277 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.013220 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.020417 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.023936 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.020479 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.022570 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.024675 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.028198 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.023790 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.026188 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.015358 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.016957 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.015803 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.016958 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.010231 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.011032 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.009685 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.010948 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | 0.007272 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | 0.007116 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.006800 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.007655 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.007976 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.012003 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.015025 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.011871 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.013294 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.015545 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.018505 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.014221 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.015792 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.010542 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.011741 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.010064 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.010801 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | 0.007047 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007057 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.007691 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.011277 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.013220 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.020417 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.023936 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.020479 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.022570 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.024675 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.028198 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.023790 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.026188 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.015358 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.016957 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.015803 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.016958 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.010231 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.011032 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.009685 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.010948 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | 0.007272 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | 0.007116 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.006800 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.007655 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.007976 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.012003 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.015025 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.011871 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.013294 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.015545 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.018505 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.014221 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.015792 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.010542 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.011741 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.010064 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.010801 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | 0.007047 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007057 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.007691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.197166 Printed all double excitations greater than 0.006710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1126 % Double Excitation Contribution (+/-): 1.0532 % / 1.8342 % ||T1||/||T2|| : 5.7994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.844468 | | 1 1 | 4 4 | 172 | | -0.366511 | | 1 1 | 7 4 | 175 | | -0.216270 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 3 | 176 114 | (+) 15514 | 0.008049 | | 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | -0.010215 | | 1 1 1 1 | 24 2 4 3 | 192 114 | (+) 18450 | -0.007498 | | 1 1 1 1 | 25 2 4 3 | 193 114 | (+) 18642 | -0.007321 | | 1 1 1 1 | 28 2 4 3 | 196 114 | (+) 19224 | -0.007162 | | 1 1 1 1 | 2 7 4 3 | 170 119 | (-) 14484 | 0.006916 | | 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | 0.010765 | | 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | -0.012791 | | 1 1 1 1 | 2 15 4 3 | 170 127 | (-) 14492 | 0.006797 | | 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | -0.011118 | | 1 1 1 1 | 2 31 4 3 | 170 143 | (-) 14508 | 0.007808 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.010000 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.008726 | | 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | -0.008502 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.028273 | | 1 1 1 1 | 9 2 4 4 | 177 170 | (-) 15746 | -0.008568 | | 1 1 1 1 | 10 2 4 4 | 178 170 | (-) 15923 | -0.008994 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.030504 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | -0.023341 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.010961 | | 1 1 1 1 | 21 2 4 4 | 189 170 | (-) 17936 | -0.016085 | | 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | 0.008615 | | 1 1 1 1 | 25 2 4 4 | 193 170 | (-) 18698 | -0.007203 | | 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.013532 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.010304 | | 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | 0.011935 | | 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | 0.009273 | | 1 1 1 1 | 21 4 4 4 | 189 172 | (-) 17938 | 0.006825 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.013185 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.014403 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.022829 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.024783 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.024019 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.026714 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.025446 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.027917 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.027944 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.030720 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | -0.014247 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | -0.015796 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | 0.008438 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | 0.008194 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | 0.017267 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | 0.018585 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.011113 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.012027 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | 0.010310 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | 0.011801 | | 2 1 2 1 | 17 2 1 4 | 241 170 | (+) 29090 | 0.008547 | | 2 1 2 1 | 17 2 1 4 | 241 170 | (-) 29090 | 0.008269 | | 2 1 2 1 | 18 2 1 4 | 242 170 | (+) 29331 | 0.007182 | | 2 1 2 1 | 18 2 1 4 | 242 170 | (-) 29331 | 0.008189 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.009058 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.009974 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.007819 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.010114 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | -0.010719 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | -0.011693 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | 0.010558 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | 0.012180 | | 2 1 2 1 | 8 4 1 4 | 232 172 | (-) 26968 | 0.006902 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (+) 27433 | -0.007022 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | -0.007572 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | 0.006864 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.013185 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.014404 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.022829 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.024783 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.024019 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.026714 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.025446 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.027917 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.027944 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.030720 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | -0.014247 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | -0.015796 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | 0.008438 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | 0.008194 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | 0.017267 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | 0.018585 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.011113 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.012027 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | 0.010310 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | 0.011801 | | 3 1 3 1 | 17 2 1 4 | 272 170 | (+) 37026 | 0.008547 | | 3 1 3 1 | 17 2 1 4 | 272 170 | (-) 37026 | 0.008269 | | 3 1 3 1 | 18 2 1 4 | 273 170 | (+) 37298 | 0.007182 | | 3 1 3 1 | 18 2 1 4 | 273 170 | (-) 37298 | 0.008189 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.009058 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.009974 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.007819 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.010114 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | -0.010719 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | -0.011693 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | 0.010558 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | 0.012180 | | 3 1 3 1 | 8 4 1 4 | 263 172 | (-) 34625 | 0.006902 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (+) 35152 | -0.007022 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | -0.007572 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | 0.006864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.197091 Printed all double excitations greater than 0.006797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8622 % Double Excitation Contribution (+/-): 1.1542 % / 1.9836 % ||T1||/||T2|| : 5.5560 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 | | 0.551357 | | 1 1 | 3 4 | 171 | | 0.673401 | | 1 1 | 6 4 | 174 | | 0.255748 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 3 4 3 | 182 115 | (+) 16586 | -0.008265 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.007507 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.008773 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.008748 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.010401 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.007503 | | 1 1 1 1 | 3 24 4 3 | 171 136 | (-) 14671 | -0.008845 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007761 | | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.013036 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.022734 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.021387 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.015913 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.007138 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.011036 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.008951 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.007688 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.009446 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.022762 | | 1 1 1 1 | 9 3 4 4 | 177 171 | (-) 15747 | -0.007242 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.024082 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.018351 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.007432 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.013451 | | 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | -0.010599 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.008264 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.008071 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.011282 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.009304 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.018553 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.017592 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.018124 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.019029 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.019660 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.020024 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.019579 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.021367 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.010347 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.011098 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.011885 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.012784 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.007600 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.008249 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.008081 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.010177 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.013572 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.018160 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.022280 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.019068 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.021172 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.021203 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.024835 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.021898 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.023917 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.012854 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.014479 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.014000 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.015008 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (+) 28137 | -0.009051 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | -0.009751 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (+) 28612 | 0.008544 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | 0.009631 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | 0.007582 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.009046 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (+) 26739 | -0.007097 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.007733 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.007163 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.011281 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.009305 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.018553 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.017592 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.018125 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.019029 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.019659 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.020024 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.019579 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.021367 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.010347 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.011099 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.011885 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.012784 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.007600 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.008249 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.008081 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.010177 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.013571 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.018160 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.022280 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.019068 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.021172 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.021203 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.024834 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.021898 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.023917 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.012854 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.014479 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.014000 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.015008 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (+) 35949 | -0.009051 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | -0.009751 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (+) 36486 | 0.008544 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | 0.009631 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | 0.007582 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.009046 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (+) 34365 | -0.007097 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.007732 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.007163 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.007134 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.007134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9198 Printed all single excitations greater than 0.196837 Printed all double excitations greater than 0.007086 ******************************************************************************* -------------------------- 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. 94 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2876544555 7.8274759096 2 0.3133956260 8.5279287882 3 0.3671640573 9.9910422321 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.929781952965811 @@ 2 2 -106.904040782535716 @@ 2 3 -106.850272351184231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1345 % Double Excitation Contribution : 6.8655 % ||T1||/||T2|| : 3.6831 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 | | 0.765464 | | 1 2 | 3 1 | 127 | | -0.493875 | | 1 2 | 6 1 | 130 | | -0.196131 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | 0.055123 | | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.063029 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.055597 | | 2 1 1 1 | 20 15 2 4 | 51 183 | 35723 | 0.053194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.193012 Printed all double excitations greater than 0.052404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7072 % Double Excitation Contribution : 7.2928 % ||T1||/||T2|| : 3.5654 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 | | 0.818647 | | 2 1 | 2 4 | 95 | | -0.452163 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.057601 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.058577 | | 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.057154 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.058345 | | 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.058066 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.058908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.192569 Printed all double excitations greater than 0.054010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1286 % Double Excitation Contribution : 6.8714 % ||T1||/||T2|| : 3.6815 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 | | 0.836964 | | 1 2 | 4 1 | 128 | | -0.359373 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 16 4 4 | 108 184 | 35976 | 0.054789 | | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.060751 | | 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | 0.060812 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.065820 | | 1 1 2 1 | 17 16 1 4 | 141 184 | 36009 | 0.052549 | | 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.057538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9222 Printed all single excitations greater than 0.193006 Printed all double excitations greater than 0.052427 ******************************************************************************* -------------------------- 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. 94 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2864140965 7.7937240235 2 0.3123457507 8.4993602295 3 0.3655194032 9.9462889164 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.931022311993942 @@ 2 2 -106.905090657782921 @@ 2 3 -106.851917005324708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5996 % Double Excitation Contribution (+/-): 0.7493 % / 1.6511 % ||T1||/||T2|| : 6.3765 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 | | 0.774384 | | 1 2 | 3 1 | 127 | | -0.504328 | | 1 2 | 6 1 | 130 | | -0.200310 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.009029 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.010761 | | 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | -0.008143 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.013730 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.024604 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.024588 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.029359 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.027821 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | 0.017944 | | 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.008230 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.018090 | | 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.011335 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | -0.010382 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | -0.008764 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.010997 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.012815 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.019818 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.023006 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.019760 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.021706 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.023736 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.026834 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.022599 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.024476 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | -0.014513 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | 0.015888 | | 2 1 1 1 | 25 15 2 4 | 56 183 | (-) 35728 | -0.006856 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.014736 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.015858 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.009424 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.010049 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | 0.008955 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | -0.009370 | | 2 1 1 1 | 2 15 3 4 | 64 183 | (+) 35736 | 0.007128 | | 2 1 1 1 | 2 15 3 4 | 64 183 | (-) 35736 | -0.007658 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.006868 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.007771 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.014457 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.014254 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.018347 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.016604 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | -0.012128 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.011447 | | 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | -0.007207 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.006704 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.007645 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.011533 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.014329 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.011294 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.012633 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.014873 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.017555 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.013350 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.014592 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | 0.009977 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | -0.011042 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.009328 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010047 | | 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | -0.006387 | | 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.006598 | | 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.006658 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.007363 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.018949 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.010693 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.020139 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.012191 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.009250 | | 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | -0.006257 | | 2 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | -0.007562 | | 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | -0.006567 | | 1 1 2 1 | 1 14 1 4 | 125 182 | (-) 35601 | -0.006910 | | 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.006838 | | 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.006702 | | 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | -0.006571 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.021471 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.021723 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.017304 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.007035 | | 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | 0.012144 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.012561 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.013295 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.010749 | | 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | -0.008035 | | 1 1 2 1 | 46 17 1 4 | 170 185 | (-) 36234 | -0.006436 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.007836 | | 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.016015 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.009844 | | 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | 0.010366 | | 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | 0.011590 | | 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | -0.007673 | | 2 2 1 2 | 23 1 1 1 | 23 225 | (+) 43927 | 0.009816 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.006567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.197585 Printed all double excitations greater than 0.006197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1560 % Double Excitation Contribution (+/-): 0.9936 % / 1.8504 % ||T1||/||T2|| : 5.8448 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 | | 0.828802 | | 2 1 | 2 4 | 95 | | -0.470996 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.006980 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.008224 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.010696 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.010096 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.012607 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | 0.007241 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.010814 | | 2 1 1 1 | 17 25 3 3 | 79 137 | (+) 26735 | 0.007242 | | 2 1 1 1 | 20 25 3 3 | 82 137 | (+) 26738 | 0.007123 | | 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.007580 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.008538 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.009779 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.007563 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009023 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.029096 | | 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.008368 | | 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.007973 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.029646 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.013327 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.014591 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.023210 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.025424 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.023741 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.025799 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.026352 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.028890 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.027004 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.029485 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.015160 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.016638 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.007256 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.007057 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.016980 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.018219 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.010946 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011816 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.010219 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011649 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.008039 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.007816 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.007132 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.008099 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.014008 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.015064 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011562 | | 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.008949 | | 2 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.006783 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.012780 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.008498 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.012207 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.012097 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.016234 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.013965 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.014748 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.009234 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.009831 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.009664 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.009732 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.007212 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.011905 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.013275 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.011230 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.012341 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.014464 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.015915 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.013300 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.014594 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.008996 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.009735 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008993 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.009639 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.022412 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.009564 | | 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.016139 | | 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.008221 | | 1 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.007601 | | 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.012935 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.013704 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.016866 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.025244 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.022240 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.025931 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.025335 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.029037 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.027469 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.029705 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.015336 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.016636 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.007210 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.006996 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.017347 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.018264 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.011199 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.011838 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.006754 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.010457 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.011659 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | 0.008160 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | -0.007806 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | 0.007289 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | -0.008101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.197135 Printed all double excitations greater than 0.006746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4533 % Double Excitation Contribution (+/-): 0.8114 % / 1.7353 % ||T1||/||T2|| : 6.1860 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 | | 0.838008 | | 1 2 | 4 1 | 128 | | -0.381414 | | 1 2 | 7 1 | 131 | | -0.205748 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.032316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.197437 Printed all double excitations greater than 0.031917 ******************************************************************************* -------------------------- 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. 94 Start vector guessed from diagonal ... selected element no.142 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2876544555 7.8274759096 2 0.3133956260 8.5279287882 3 0.3671640573 9.9910422321 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.929781952965840 @@ 3 2 -106.904040782535716 @@ 3 3 -106.850272351184231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1345 % Double Excitation Contribution : 6.8655 % ||T1||/||T2|| : 3.6831 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 | | 0.765464 | | 1 3 | 3 1 | 143 | | -0.493875 | | 1 3 | 6 1 | 146 | | -0.196131 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 38 3 4 | 88 206 | 40268 | 0.053194 | | 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | 0.055123 | | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.063029 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.055597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.193012 Printed all double excitations greater than 0.052404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7072 % Double Excitation Contribution : 7.2928 % ||T1||/||T2|| : 3.5654 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 | | 0.818647 | | 3 1 | 2 4 | 95 | | -0.452163 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.057601 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.058577 | | 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.058066 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.058908 | | 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | 0.057154 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.058345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.192569 Printed all double excitations greater than 0.054010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1286 % Double Excitation Contribution : 6.8714 % ||T1||/||T2|| : 3.6815 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 | | 0.836964 | | 1 3 | 4 1 | 144 | | -0.359373 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 40 1 4 | 11 208 | 40583 | 0.054789 | | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.060751 | | 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | 0.060812 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.065820 | | 1 1 3 1 | 38 39 1 4 | 178 207 | 40554 | 0.052549 | | 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.057538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9222 Printed all single excitations greater than 0.193006 Printed all double excitations greater than 0.052427 ******************************************************************************* -------------------------- 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. 94 Start vector guessed from diagonal ... selected element no.142 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2864140965 7.7937240235 2 0.3123457507 8.4993602295 3 0.3655194032 9.9462889164 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.931022311993956 @@ 3 2 -106.905090657782921 @@ 3 3 -106.851917005324694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5996 % Double Excitation Contribution (+/-): 0.7493 % / 1.6511 % ||T1||/||T2|| : 6.3765 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 | | 0.774384 | | 1 3 | 3 1 | 143 | | -0.504328 | | 1 3 | 6 1 | 146 | | -0.200310 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.006567 | | 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.006838 | | 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.006702 | | 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | -0.006571 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.021471 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.021723 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.017304 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.007035 | | 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | 0.012144 | | 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | 0.010366 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.012815 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.023006 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.021706 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.026834 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.024476 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | 0.015888 | | 3 1 1 1 | 31 38 3 4 | 93 206 | (-) 40273 | -0.006856 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.015858 | | 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.010049 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | -0.009370 | | 3 1 1 1 | 8 38 4 4 | 101 206 | (-) 40281 | -0.007658 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.013730 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.024604 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.024588 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.029359 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.027821 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | 0.017944 | | 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.008230 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.012561 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.013295 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.010749 | | 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | -0.008035 | | 3 1 1 1 | 11 41 2 4 | 42 209 | (-) 40810 | -0.006436 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.007645 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.014329 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.012633 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.017555 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.014592 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | -0.011042 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010047 | | 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | -0.006387 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.007771 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.014457 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.014254 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.018347 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.016604 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | -0.012128 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.011447 | | 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | -0.007207 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.006704 | | 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.006598 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.007836 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.018090 | | 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.011335 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | -0.010382 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | -0.008764 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.020139 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.012191 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.009029 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.010761 | | 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | -0.008143 | | 1 1 3 1 | 53 37 1 4 | 193 205 | (-) 40177 | -0.006910 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.006868 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.007363 | | 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.006658 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.018949 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.010693 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.009250 | | 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.016015 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.009844 | | 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | 0.011590 | | 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | -0.007673 | | 3 2 1 2 | 21 15 3 1 | 83 239 | (+) 46731 | -0.007562 | | 3 2 1 2 | 29 24 3 1 | 91 248 | (+) 48503 | 0.009816 | | 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | -0.006257 | | 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | 0.006567 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.019818 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.011533 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.023736 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.014873 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.022599 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.013350 | | 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.009424 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | 0.014513 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | -0.009977 | | 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | -0.008955 | | 3 1 2 2 | 19 50 1 1 | 83 174 | (+) 77937 | -0.007128 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.010997 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.019760 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.011294 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.014736 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.009328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.197585 Printed all double excitations greater than 0.006197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1560 % Double Excitation Contribution (+/-): 0.9936 % / 1.8504 % ||T1||/||T2|| : 5.8448 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 | | 0.828802 | | 3 1 | 2 4 | 95 | | -0.470996 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.006980 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.008224 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.010696 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.010096 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.012607 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | 0.007241 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.010814 | | 3 1 1 1 | 17 25 3 3 | 79 137 | (+) 26735 | 0.007242 | | 3 1 1 1 | 20 25 3 3 | 82 137 | (+) 26738 | 0.007123 | | 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.007580 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.008538 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.009779 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.007563 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009023 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.029096 | | 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.008368 | | 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.007973 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.029646 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.013704 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.016866 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.025244 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.022240 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.025931 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.025335 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.029037 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.027469 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.029705 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.015336 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.016636 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.007210 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.006996 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.017347 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.018264 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.011199 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011838 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.010457 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011659 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.008160 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.007806 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.007289 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.008101 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.014008 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.015064 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011562 | | 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.008949 | | 3 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.006783 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.007212 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.013275 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.012341 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.015915 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.014594 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.009735 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.009639 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.012780 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.008498 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.012207 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.012097 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.016234 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.013965 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.014748 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.009234 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.009831 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009664 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.009732 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.022412 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.009564 | | 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.016139 | | 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.008221 | | 4 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.007601 | | 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.012935 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.014591 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.025424 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.025799 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.028890 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.029485 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.016638 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.007057 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.018219 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.011816 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.011649 | | 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | -0.007816 | | 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | -0.008099 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.006754 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.013327 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.023210 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.023741 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.026352 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.027004 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.015160 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.007256 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.016980 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.010946 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.010219 | | 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | -0.008039 | | 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | -0.007132 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.011905 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.011230 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.014464 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.013300 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.008996 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.008993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.197135 Printed all double excitations greater than 0.006746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4533 % Double Excitation Contribution (+/-): 0.8114 % / 1.7353 % ||T1||/||T2|| : 6.1860 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 | | 0.838008 | | 1 3 | 4 1 | 144 | | -0.381414 | | 1 3 | 7 1 | 147 | | -0.205748 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.032316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.197437 Printed all double excitations greater than 0.031917 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no. 96 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3576574915 9.7323554181 2 0.3588649567 9.7652122150 3 0.4178790289 11.3710668097 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.859778916965610 @@ 4 2 -106.858571451859518 @@ 4 3 -106.799557379574892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1301 % Double Excitation Contribution : 6.8699 % ||T1||/||T2|| : 3.6819 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 | | 0.575548 | | 2 3 | 2 1 | 97 | | -0.326302 | | 3 2 | 1 1 | 65 | | 0.575602 | | 3 2 | 2 1 | 66 | | -0.326331 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.013515 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.015968 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.012253 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.024217 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.039949 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.040005 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.044166 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.043822 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.024926 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.013697 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027046 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.016852 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015210 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.013410 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.021744 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035577 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.035492 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.038830 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.038852 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.021481 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.011452 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.023732 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.014963 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.013795 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.011758 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.013941 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.022015 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.019563 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.024650 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.021715 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.014540 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.014301 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.034186 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.033391 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.026213 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.012642 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.017424 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.015820 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.021745 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035572 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.035486 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038825 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.038850 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.021480 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.011451 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.023729 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.016039 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.016727 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.013291 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.014300 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.010503 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.011538 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.034192 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.033392 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.026215 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.012643 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.012859 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.020289 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.017297 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.022494 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.019182 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.012890 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.012614 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.013513 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.015965 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012251 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.014961 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013793 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.011757 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.024218 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.039945 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.039999 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.044160 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.043821 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.024926 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.013696 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027043 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.012857 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.020288 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.017297 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.022492 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.019179 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.012889 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.017426 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.015822 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.016039 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.016729 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.013292 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.010506 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.011539 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016849 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015207 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013408 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.012613 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.013938 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.022013 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.019562 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.024648 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.021713 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.014538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.193008 Printed all double excitations greater than 0.010484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3135 % Double Excitation Contribution : 6.6865 % ||T1||/||T2|| : 3.7357 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 | | 0.578632 | | 2 3 | 2 1 | 97 | | -0.323243 | | 3 2 | 1 1 | 65 | | -0.578590 | | 3 2 | 2 1 | 66 | | 0.323217 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.013590 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.016057 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.012320 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.021518 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.038750 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.039762 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.044047 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.044002 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.025000 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.013779 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027178 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.016936 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015287 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013480 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.021518 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.035417 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.035541 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.038976 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.039161 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.021712 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.011557 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.023950 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.015117 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013946 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.011855 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.019276 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.018489 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.023744 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.021339 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.014286 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014115 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.034417 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.033598 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.026371 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.012722 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.017524 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.015910 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.021520 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035418 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.035543 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038979 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.039165 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.021714 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.011558 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.023951 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.015879 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.016562 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.013158 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.014116 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.010578 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.011619 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.034415 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.033594 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.026370 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.012722 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.012193 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.019276 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.016942 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.021900 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.019139 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.012927 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.012602 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.013591 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.016058 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012321 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.015118 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013947 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.011855 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.021521 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.038752 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.039764 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.044050 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.044007 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.025002 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.013780 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027179 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.012196 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.019277 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.016942 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.021900 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.019141 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.012928 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.017523 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.015909 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.015879 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.016560 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013156 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.010581 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.011620 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016937 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015287 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013481 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.012604 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.019277 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.018489 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.023745 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.021342 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.014288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.193198 Printed all double excitations greater than 0.010343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6199 % Double Excitation Contribution : 7.3801 % ||T1||/||T2|| : 3.5426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | -0.948115 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.064048 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.066533 | | 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | -0.065788 | | 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | 0.067291 | | 3 1 2 1 | 30 55 1 2 | 94 111 | 52370 | -0.057468 | | 3 1 2 1 | 31 55 1 2 | 95 111 | 52371 | -0.058089 | | 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | -0.065788 | | 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | 0.067291 | | 2 1 3 1 | 30 55 1 2 | 125 111 | 52401 | -0.057468 | | 2 1 3 1 | 31 55 1 2 | 126 111 | 52402 | -0.058089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.192478 Printed all double excitations greater than 0.054333 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no. 96 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3556583540 9.6779561175 2 0.3585924016 9.7577956150 3 0.4181224301 11.3776900920 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.861778054536785 @@ 4 2 -106.858844006901549 @@ 4 3 -106.799313978422276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6142 % Double Excitation Contribution (+/-): 0.7216 % / 1.6642 % ||T1||/||T2|| : 6.3964 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 | | 0.577134 | | 2 3 | 2 1 | 97 | | -0.343970 | | 3 2 | 1 1 | 65 | | 0.577147 | | 3 2 | 2 1 | 66 | | -0.343972 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006756 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | 0.006906 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007985 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010485 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019018 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.019623 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021826 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.021887 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.012487 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006857 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013554 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008457 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007640 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006720 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009250 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011128 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016835 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.014800 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.017368 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.016774 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.019161 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018117 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.019402 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.009985 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.010763 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.011242 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011894 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.007171 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.007511 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | 0.006721 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006931 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.009740 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.009683 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012314 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.011382 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.007621 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007537 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.015690 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.017064 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.015571 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.016683 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.012251 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.013100 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.006313 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.008283 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.008716 | | 4 1 1 1 | 10 50 2 4 | 26 218 | (+) 65784 | -0.007501 | | 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | 0.007910 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009250 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016834 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.017366 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.019161 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.019402 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.010763 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011893 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.007719 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.008407 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.008156 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.008767 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006517 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006970 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007538 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.015691 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.017065 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.015571 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.016682 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.012251 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.013101 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.006313 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.008824 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.008488 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008298 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.011175 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009526 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.010045 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006287 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.006755 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006522 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006647 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006756 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | 0.006905 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007985 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.007510 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006930 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010486 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019017 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.019622 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.021826 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.021888 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.012487 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.006857 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013553 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011126 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.008824 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.008488 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011175 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.010046 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.006756 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.008283 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.008716 | | 2 1 3 1 | 11 35 1 3 | 106 147 | (+) 56918 | -0.007501 | | 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | 0.007910 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.007719 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.008407 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008156 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.008766 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006516 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006969 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.008457 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007640 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006720 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006647 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.009739 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.009683 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.012314 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.011383 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.007622 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.014799 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.016774 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008298 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.018117 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.009527 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.009985 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.006287 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.006721 | | 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | 0.007171 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.011241 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.197600 Printed all double excitations greater than 0.006178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4934 % Double Excitation Contribution (+/-): 0.7536 % / 1.7529 % ||T1||/||T2|| : 6.2366 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 | | -0.590397 | | 2 3 | 2 1 | 97 | | 0.331465 | | 3 2 | 1 1 | 65 | | 0.590438 | | 3 2 | 2 1 | 66 | | -0.331486 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006933 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | 0.007082 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.008191 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012244 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.020311 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.020445 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.022621 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.022527 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.012845 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.007047 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013919 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008681 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007840 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006895 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009706 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011823 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017518 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.015554 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.017962 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.017551 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.019728 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018876 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.019893 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.010336 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.010985 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.011611 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.012163 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.007404 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.007671 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | 0.006930 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.007072 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006791 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010752 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.009836 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012315 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.011098 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.007462 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007317 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.016137 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.017551 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.015992 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.017135 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.012578 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.013450 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.006488 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.008494 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.008938 | | 4 1 1 1 | 10 50 2 4 | 26 218 | (+) 65784 | 0.007695 | | 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | -0.008115 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.009705 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017517 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.017960 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.019727 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.019893 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.010985 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.012162 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007467 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.008141 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.007892 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.008489 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.006744 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007317 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.016139 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.017552 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.015993 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.017136 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.012579 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.013452 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.006489 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009006 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.008327 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008472 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.011079 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009539 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009654 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006338 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.006486 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006460 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006380 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.006932 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | -0.007081 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.008190 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.007670 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.007072 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.012243 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.020309 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.020443 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.022619 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.022526 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.012844 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.007046 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013917 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.011822 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.009007 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.008328 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.011078 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.009653 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.006486 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.008495 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.008940 | | 2 1 3 1 | 11 35 1 3 | 106 147 | (+) 56918 | -0.007696 | | 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | 0.008116 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.007467 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.008141 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.007893 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.008490 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006745 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.008680 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007839 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006894 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006379 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006791 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.010753 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.009836 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.012314 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.011097 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.007461 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.015553 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.017550 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008472 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018876 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.009537 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.010335 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.006337 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.006929 | | 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | -0.007403 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.011610 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.197478 Printed all double excitations greater than 0.006333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9908 % Double Excitation Contribution (+/-): 1.0893 % / 1.9198 % ||T1||/||T2|| : 5.6773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | -0.966849 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 41 1 1 4 | 181 94 | (+) 18409 | -0.014399 | | 1 2 3 1 | 41 2 1 4 | 181 95 | (+) 18605 | 0.025730 | | 1 2 3 1 | 41 3 1 4 | 181 96 | (+) 18801 | 0.026421 | | 1 2 3 1 | 41 4 1 4 | 181 97 | (+) 18997 | 0.030454 | | 1 2 3 1 | 41 7 1 4 | 181 100 | (+) 19585 | -0.031180 | | 1 2 3 1 | 41 8 1 4 | 181 101 | (+) 19781 | -0.017790 | | 1 2 3 1 | 41 9 1 4 | 181 102 | (+) 19977 | 0.008117 | | 1 2 3 1 | 41 10 1 4 | 181 103 | (+) 20173 | 0.019808 | | 1 2 3 1 | 41 13 1 4 | 181 106 | (+) 20761 | -0.012794 | | 1 2 3 1 | 41 15 1 4 | 181 108 | (+) 21153 | 0.011997 | | 1 2 3 1 | 41 17 1 4 | 181 110 | (+) 21545 | 0.009348 | | 1 2 3 1 | 41 18 1 4 | 181 111 | (+) 21741 | 0.008417 | | 3 1 1 2 | 1 1 4 1 | 94 125 | (+) 24398 | -0.014399 | | 3 1 1 2 | 2 1 4 1 | 95 125 | (+) 24399 | 0.025730 | | 3 1 1 2 | 3 1 4 1 | 96 125 | (+) 24400 | 0.026421 | | 3 1 1 2 | 4 1 4 1 | 97 125 | (+) 24401 | 0.030454 | | 3 1 1 2 | 7 1 4 1 | 100 125 | (+) 24404 | -0.031180 | | 3 1 1 2 | 8 1 4 1 | 101 125 | (+) 24405 | -0.017790 | | 3 1 1 2 | 9 1 4 1 | 102 125 | (+) 24406 | 0.008117 | | 3 1 1 2 | 10 1 4 1 | 103 125 | (+) 24407 | 0.019808 | | 3 1 1 2 | 13 1 4 1 | 106 125 | (+) 24410 | -0.012794 | | 3 1 1 2 | 15 1 4 1 | 108 125 | (+) 24412 | 0.011997 | | 3 1 1 2 | 17 1 4 1 | 110 125 | (+) 24414 | 0.009348 | | 3 1 1 2 | 18 1 4 1 | 111 125 | (+) 24415 | 0.008417 | | 4 1 1 1 | 8 19 2 2 | 24 75 | (-) 47764 | -0.007130 | | 4 1 1 1 | 4 55 1 2 | 4 111 | (+) 52280 | -0.008462 | | 4 1 1 1 | 4 55 1 2 | 4 111 | (-) 52280 | 0.012624 | | 4 1 1 1 | 5 55 1 2 | 5 111 | (+) 52281 | -0.008401 | | 4 1 1 1 | 5 55 1 2 | 5 111 | (-) 52281 | 0.007691 | | 4 1 1 1 | 8 55 1 2 | 8 111 | (+) 52284 | -0.008217 | | 4 1 1 1 | 11 55 1 2 | 11 111 | (-) 52287 | -0.008875 | | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | -0.009610 | | 4 1 1 1 | 6 55 3 2 | 38 111 | (-) 52314 | 0.010900 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | 0.008489 | | 4 1 1 1 | 10 55 3 2 | 42 111 | (-) 52318 | -0.010061 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.032584 | | 4 1 1 1 | 13 55 3 2 | 45 111 | (-) 52321 | -0.009531 | | 4 1 1 1 | 14 55 3 2 | 46 111 | (-) 52322 | -0.008960 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.033834 | | 4 1 1 1 | 4 55 4 2 | 52 111 | (-) 52328 | -0.025642 | | 4 1 1 1 | 6 55 4 2 | 54 111 | (-) 52330 | 0.010881 | | 4 1 1 1 | 9 55 4 2 | 57 111 | (-) 52333 | -0.018736 | | 4 1 1 1 | 11 55 4 2 | 59 111 | (-) 52335 | -0.007698 | | 4 1 1 1 | 12 55 4 2 | 60 111 | (-) 52336 | 0.009570 | | 4 1 1 1 | 13 55 4 2 | 61 111 | (-) 52337 | -0.008894 | | 4 1 1 1 | 14 55 4 2 | 62 111 | (-) 52338 | -0.007679 | | 4 1 1 1 | 16 55 4 2 | 64 111 | (-) 52340 | -0.007196 | | 4 1 1 1 | 1 56 1 2 | 1 112 | (-) 52403 | 0.033550 | | 4 1 1 1 | 4 56 1 2 | 4 112 | (-) 52406 | -0.034315 | | 4 1 1 1 | 5 56 1 2 | 5 112 | (-) 52407 | -0.019367 | | 4 1 1 1 | 6 56 1 2 | 6 112 | (-) 52408 | 0.007818 | | 4 1 1 1 | 7 56 1 2 | 7 112 | (-) 52409 | 0.021246 | | 4 1 1 1 | 10 56 1 2 | 10 112 | (-) 52412 | -0.013855 | | 4 1 1 1 | 12 56 1 2 | 12 112 | (-) 52414 | 0.013662 | | 4 1 1 1 | 14 56 1 2 | 14 112 | (-) 52416 | 0.009116 | | 4 1 1 1 | 15 56 1 2 | 15 112 | (-) 52417 | 0.009546 | | 3 1 2 1 | 2 55 1 2 | 66 111 | (-) 52342 | -0.015032 | | 3 1 2 1 | 29 55 1 2 | 93 111 | (-) 52369 | -0.016656 | | 3 1 2 1 | 30 55 1 2 | 94 111 | (-) 52370 | 0.029313 | | 3 1 2 1 | 31 55 1 2 | 95 111 | (-) 52371 | 0.029618 | | 2 1 3 1 | 15 54 1 2 | 110 110 | (-) 52260 | -0.007601 | | 2 1 3 1 | 18 54 1 2 | 113 110 | (-) 52263 | -0.008099 | | 2 1 3 1 | 19 54 1 2 | 114 110 | (+) 52264 | 0.009421 | | 2 1 3 1 | 19 54 1 2 | 114 110 | (-) 52264 | -0.012415 | | 2 1 3 1 | 24 54 1 2 | 119 110 | (-) 52269 | -0.007481 | | 2 1 3 1 | 25 54 1 2 | 120 110 | (+) 52270 | -0.011682 | | 2 1 3 1 | 25 54 1 2 | 120 110 | (-) 52270 | 0.014669 | | 2 1 3 1 | 26 54 1 2 | 121 110 | (+) 52271 | 0.007163 | | 2 1 3 1 | 26 54 1 2 | 121 110 | (-) 52271 | -0.007784 | | 2 1 3 1 | 1 55 1 2 | 96 111 | (-) 52372 | 0.033550 | | 2 1 3 1 | 4 55 1 2 | 99 111 | (-) 52375 | -0.034315 | | 2 1 3 1 | 5 55 1 2 | 100 111 | (-) 52376 | -0.019367 | | 2 1 3 1 | 6 55 1 2 | 101 111 | (-) 52377 | 0.007818 | | 2 1 3 1 | 7 55 1 2 | 102 111 | (-) 52378 | 0.021246 | | 2 1 3 1 | 10 55 1 2 | 105 111 | (-) 52381 | -0.013855 | | 2 1 3 1 | 12 55 1 2 | 107 111 | (-) 52383 | 0.013662 | | 2 1 3 1 | 14 55 1 2 | 109 111 | (-) 52385 | 0.009116 | | 2 1 3 1 | 15 55 1 2 | 110 111 | (-) 52386 | 0.009546 | | 2 1 3 1 | 29 55 1 2 | 124 111 | (-) 52400 | -0.016656 | | 2 1 3 1 | 30 55 1 2 | 125 111 | (-) 52401 | 0.029313 | | 2 1 3 1 | 31 55 1 2 | 126 111 | (-) 52402 | 0.029618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196968 Printed all double excitations greater than 0.006939 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 : -107.2174364085129668 Iter. 1: Coupled cluster CCSD energy : -107.2113296167370038 Iter. 2: Coupled cluster CCSD energy : -107.2147580894761489 Iter. 3: Coupled cluster CCSD energy : -107.2162777513964329 Iter. 4: Coupled cluster CCSD energy : -107.2161753603539438 Iter. 5: Coupled cluster CCSD energy : -107.2161392419630914 Iter. 6: Coupled cluster CCSD energy : -107.2161318468982358 Iter. 7: Coupled cluster CCSD energy : -107.2161261552497677 Iter. 8: Coupled cluster CCSD energy : -107.2161244593808220 Iter. 9: Coupled cluster CCSD energy : -107.2161255106108086 Iter. 10: Coupled cluster CCSD energy : -107.2161254850152119 Iter. 11: Coupled cluster CCSD energy : -107.2161255941738602 Iter. 12: Coupled cluster CCSD energy : -107.2161256705115591 Iter. 13: Coupled cluster CCSD energy : -107.2161256534922984 Iter. 14: Coupled cluster CCSD energy : -107.2161256226315942 Iter. 15: Coupled cluster CCSD energy : -107.2161256167917713 CCSD energy converged to within 0.10D-07 is -107.216125616792 Final 2-norm of the CC vector function: 1.19102356D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8440028645 Total RSTAR energy: -107.2174364085 Total CCSD energy: -107.2161256168 +--------------------------------------------+ ! 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 0.2791356917 7.5956685543 2 0.3619880851 9.8501968628 3 0.3975056789 10.8166797550 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.936989925063997 @@ 1 2 -106.854137531703913 @@ 1 3 -106.818619937862366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5459 % Double Excitation Contribution : 4.4541 % ||T1||/||T2|| : 4.6316 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 | | 0.745451 | | 1 1 | 3 4 | 171 | | -0.517927 | | 1 1 | 6 4 | 174 | | -0.218441 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 18 1 4 3 | 186 113 | 17318 | -0.008858 | | 1 1 1 1 | 28 1 4 3 | 196 113 | 19223 | -0.010567 | | 1 1 1 1 | 30 1 4 3 | 198 113 | 19616 | 0.009950 | | 1 1 1 1 | 1 4 4 3 | 169 116 | 14312 | -0.009575 | | 1 1 1 1 | 1 7 4 3 | 169 119 | 14315 | -0.009928 | | 1 1 1 1 | 1 8 4 3 | 169 120 | 14316 | -0.015745 | | 1 1 1 1 | 3 8 4 3 | 171 120 | 14655 | 0.011027 | | 1 1 1 1 | 1 13 4 3 | 169 125 | 14321 | -0.009072 | | 1 1 1 1 | 1 14 4 3 | 169 126 | 14322 | 0.019173 | | 1 1 1 1 | 3 14 4 3 | 171 126 | 14661 | -0.013434 | | 1 1 1 1 | 1 15 4 3 | 169 127 | 14323 | -0.010304 | | 1 1 1 1 | 1 24 4 3 | 169 136 | 14332 | 0.016658 | | 1 1 1 1 | 3 24 4 3 | 171 136 | 14671 | -0.011394 | | 1 1 1 1 | 1 25 4 3 | 169 137 | 14333 | 0.010434 | | 1 1 1 1 | 1 31 4 3 | 169 143 | 14339 | -0.012007 | | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.010334 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.012158 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.032305 | | 1 1 1 1 | 9 1 4 4 | 177 169 | 15745 | -0.009345 | | 1 1 1 1 | 10 1 4 4 | 178 169 | 15922 | -0.009151 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.038922 | | 1 1 1 1 | 16 1 4 4 | 184 169 | 17005 | -0.032427 | | 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | 0.013320 | | 1 1 1 1 | 21 1 4 4 | 189 169 | 17935 | -0.024997 | | 1 1 1 1 | 23 1 4 4 | 191 169 | 18314 | -0.010342 | | 1 1 1 1 | 24 1 4 4 | 192 169 | 18505 | 0.013333 | | 1 1 1 1 | 25 1 4 4 | 193 169 | 18697 | -0.012595 | | 1 1 1 1 | 26 1 4 4 | 194 169 | 18890 | -0.011254 | | 1 1 1 1 | 28 1 4 4 | 196 169 | 19279 | -0.011116 | | 1 1 1 1 | 30 1 4 4 | 198 169 | 19672 | -0.021003 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.008641 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.008887 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.022038 | | 1 1 1 1 | 13 3 4 4 | 181 171 | 16461 | 0.026589 | | 1 1 1 1 | 16 3 4 4 | 184 171 | 17007 | 0.022229 | | 1 1 1 1 | 21 3 4 4 | 189 171 | 17937 | 0.017885 | | 1 1 1 1 | 24 3 4 4 | 192 171 | 18507 | -0.008768 | | 1 1 1 1 | 25 3 4 4 | 193 171 | 18699 | 0.009630 | | 1 1 1 1 | 28 3 4 4 | 196 171 | 19281 | 0.008623 | | 1 1 1 1 | 30 3 4 4 | 198 171 | 19674 | 0.014259 | | 1 1 1 1 | 13 6 4 4 | 181 174 | 16464 | 0.010241 | | 1 1 1 1 | 16 6 4 4 | 184 174 | 17010 | 0.008996 | | 2 1 2 1 | 16 1 1 3 | 240 113 | 28793 | 0.010234 | | 2 1 2 1 | 17 1 1 3 | 241 113 | 29033 | -0.009506 | | 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.014016 | | 2 1 2 1 | 2 1 1 4 | 226 169 | 25594 | 0.026961 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.027683 | | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.035883 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.037670 | | 2 1 2 1 | 8 1 1 4 | 232 169 | 26965 | -0.024999 | | 2 1 2 1 | 10 1 1 4 | 234 169 | 27430 | 0.027088 | | 2 1 2 1 | 13 1 1 4 | 237 169 | 28135 | -0.018104 | | 2 1 2 1 | 15 1 1 4 | 239 169 | 28610 | 0.018440 | | 2 1 2 1 | 17 1 1 4 | 241 169 | 29089 | 0.011234 | | 2 1 2 1 | 18 1 1 4 | 242 169 | 29330 | 0.013516 | | 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | 0.008746 | | 2 1 2 1 | 1 3 1 4 | 225 171 | 25371 | 0.009562 | | 2 1 2 1 | 2 3 1 4 | 226 171 | 25596 | -0.018828 | | 2 1 2 1 | 3 3 1 4 | 227 171 | 25822 | -0.018509 | | 2 1 2 1 | 4 3 1 4 | 228 171 | 26049 | -0.025741 | | 2 1 2 1 | 7 3 1 4 | 231 171 | 26736 | 0.025278 | | 2 1 2 1 | 8 3 1 4 | 232 171 | 26967 | 0.018708 | | 2 1 2 1 | 10 3 1 4 | 234 171 | 27432 | -0.018865 | | 2 1 2 1 | 13 3 1 4 | 237 171 | 28137 | 0.012617 | | 2 1 2 1 | 15 3 1 4 | 239 171 | 28612 | -0.012959 | | 2 1 2 1 | 18 3 1 4 | 242 171 | 29332 | -0.009511 | | 2 1 2 1 | 4 6 1 4 | 228 174 | 26052 | -0.012093 | | 2 1 2 1 | 7 6 1 4 | 231 174 | 26739 | 0.009772 | | 2 1 2 1 | 8 6 1 4 | 232 174 | 26970 | 0.009694 | | 3 1 3 1 | 16 1 1 3 | 271 113 | 36698 | 0.010234 | | 3 1 3 1 | 17 1 1 3 | 272 113 | 36969 | -0.009506 | | 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.014016 | | 3 1 3 1 | 2 1 1 4 | 257 169 | 33065 | 0.026961 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.027683 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.035883 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.037670 | | 3 1 3 1 | 8 1 1 4 | 263 169 | 34622 | -0.024999 | | 3 1 3 1 | 10 1 1 4 | 265 169 | 35149 | 0.027088 | | 3 1 3 1 | 13 1 1 4 | 268 169 | 35947 | -0.018104 | | 3 1 3 1 | 15 1 1 4 | 270 169 | 36484 | 0.018440 | | 3 1 3 1 | 17 1 1 4 | 272 169 | 37025 | 0.011234 | | 3 1 3 1 | 18 1 1 4 | 273 169 | 37297 | 0.013516 | | 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | 0.008746 | | 3 1 3 1 | 1 3 1 4 | 256 171 | 32811 | 0.009562 | | 3 1 3 1 | 2 3 1 4 | 257 171 | 33067 | -0.018828 | | 3 1 3 1 | 3 3 1 4 | 258 171 | 33324 | -0.018509 | | 3 1 3 1 | 4 3 1 4 | 259 171 | 33582 | -0.025741 | | 3 1 3 1 | 7 3 1 4 | 262 171 | 34362 | 0.025278 | | 3 1 3 1 | 8 3 1 4 | 263 171 | 34624 | 0.018708 | | 3 1 3 1 | 10 3 1 4 | 265 171 | 35151 | -0.018865 | | 3 1 3 1 | 13 3 1 4 | 268 171 | 35949 | 0.012617 | | 3 1 3 1 | 15 3 1 4 | 270 171 | 36486 | -0.012959 | | 3 1 3 1 | 18 3 1 4 | 273 171 | 37299 | -0.009511 | | 3 1 3 1 | 4 6 1 4 | 259 174 | 33585 | -0.012093 | | 3 1 3 1 | 7 6 1 4 | 262 174 | 34365 | 0.009772 | | 3 1 3 1 | 8 6 1 4 | 263 174 | 34627 | 0.009694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.195495 Printed all double excitations greater than 0.008442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6164 % Double Excitation Contribution : 4.3836 % ||T1||/||T2|| : 4.6704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.809508 | | 1 1 | 4 4 | 172 | | -0.389317 | | 1 1 | 7 4 | 175 | | -0.224480 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.044537 | | 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | -0.042980 | | 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | -0.042980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.195567 Printed all double excitations greater than 0.041874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6378 % Double Excitation Contribution : 4.3622 % ||T1||/||T2|| : 4.6823 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 | | 0.594155 | | 1 1 | 3 4 | 171 | | 0.654723 | | 1 1 | 6 4 | 174 | | 0.264874 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 28 1 4 3 | 196 113 | 19223 | -0.008677 | | 1 1 1 1 | 28 3 4 3 | 196 115 | 19225 | -0.009340 | | 1 1 1 1 | 30 3 4 3 | 198 115 | 19618 | 0.008616 | | 1 1 1 1 | 3 7 4 3 | 171 119 | 14654 | -0.009023 | | 1 1 1 1 | 1 8 4 3 | 169 120 | 14316 | -0.012291 | | 1 1 1 1 | 3 8 4 3 | 171 120 | 14655 | -0.013756 | | 1 1 1 1 | 1 14 4 3 | 169 126 | 14322 | 0.015000 | | 1 1 1 1 | 3 14 4 3 | 171 126 | 14661 | 0.016752 | | 1 1 1 1 | 3 15 4 3 | 171 127 | 14662 | -0.009062 | | 1 1 1 1 | 1 24 4 3 | 169 136 | 14332 | 0.013611 | | 1 1 1 1 | 3 24 4 3 | 171 136 | 14671 | 0.014780 | | 1 1 1 1 | 3 25 4 3 | 171 137 | 14672 | 0.008970 | | 1 1 1 1 | 1 31 4 3 | 169 143 | 14339 | -0.009897 | | 1 1 1 1 | 3 31 4 3 | 171 143 | 14678 | -0.010675 | | 1 1 1 1 | 6 1 4 4 | 174 169 | 15220 | -0.011456 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.024971 | | 1 1 1 1 | 9 1 4 4 | 177 169 | 15745 | -0.008968 | | 1 1 1 1 | 10 1 4 4 | 178 169 | 15922 | -0.009268 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.031807 | | 1 1 1 1 | 16 1 4 4 | 184 169 | 17005 | -0.026541 | | 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | 0.013101 | | 1 1 1 1 | 21 1 4 4 | 189 169 | 17935 | -0.018907 | | 1 1 1 1 | 24 1 4 4 | 192 169 | 18505 | 0.011684 | | 1 1 1 1 | 30 1 4 4 | 198 169 | 19672 | -0.017336 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.029110 | | 1 1 1 1 | 10 3 4 4 | 178 171 | 15924 | -0.008751 | | 1 1 1 1 | 13 3 4 4 | 181 171 | 16461 | -0.034689 | | 1 1 1 1 | 16 3 4 4 | 184 171 | 17007 | -0.028856 | | 1 1 1 1 | 18 3 4 4 | 186 171 | 17376 | 0.012693 | | 1 1 1 1 | 21 3 4 4 | 189 171 | 17937 | -0.021670 | | 1 1 1 1 | 23 3 4 4 | 191 171 | 18316 | -0.008875 | | 1 1 1 1 | 24 3 4 4 | 192 171 | 18507 | 0.012105 | | 1 1 1 1 | 25 3 4 4 | 193 171 | 18699 | -0.010489 | | 1 1 1 1 | 26 3 4 4 | 194 171 | 18892 | -0.009558 | | 1 1 1 1 | 28 3 4 4 | 196 171 | 19281 | -0.009137 | | 1 1 1 1 | 30 3 4 4 | 198 171 | 19674 | -0.018762 | | 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | -0.008764 | | 1 1 1 1 | 13 6 4 4 | 181 174 | 16464 | -0.013213 | | 1 1 1 1 | 16 6 4 4 | 184 174 | 17010 | -0.011349 | | 1 1 1 1 | 21 6 4 4 | 189 174 | 17940 | -0.009163 | | 1 1 1 1 | 13 7 4 4 | 181 175 | 16465 | 0.008444 | | 2 1 2 1 | 16 3 1 3 | 240 115 | 28795 | 0.009030 | | 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.012847 | | 2 1 2 1 | 2 1 1 4 | 226 169 | 25594 | 0.022044 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.023702 | | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.027134 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.031729 | | 2 1 2 1 | 8 1 1 4 | 232 169 | 26965 | -0.017250 | | 2 1 2 1 | 9 1 1 4 | 233 169 | 27197 | 0.008547 | | 2 1 2 1 | 10 1 1 4 | 234 169 | 27430 | 0.021438 | | 2 1 2 1 | 13 1 1 4 | 237 169 | 28135 | -0.014314 | | 2 1 2 1 | 15 1 1 4 | 239 169 | 28610 | 0.014381 | | 2 1 2 1 | 17 1 1 4 | 241 169 | 29089 | 0.009543 | | 2 1 2 1 | 18 1 1 4 | 242 169 | 29330 | 0.010567 | | 2 1 2 1 | 1 3 1 4 | 225 171 | 25371 | -0.011287 | | 2 1 2 1 | 2 3 1 4 | 226 171 | 25596 | 0.022825 | | 2 1 2 1 | 3 3 1 4 | 227 171 | 25822 | 0.024806 | | 2 1 2 1 | 4 3 1 4 | 228 171 | 26049 | 0.030525 | | 2 1 2 1 | 7 3 1 4 | 231 171 | 26736 | -0.033798 | | 2 1 2 1 | 8 3 1 4 | 232 171 | 26967 | -0.020933 | | 2 1 2 1 | 10 3 1 4 | 234 171 | 27432 | 0.023826 | | 2 1 2 1 | 13 3 1 4 | 237 171 | 28137 | -0.015885 | | 2 1 2 1 | 15 3 1 4 | 239 171 | 28612 | 0.016097 | | 2 1 2 1 | 17 3 1 4 | 241 171 | 29091 | 0.010156 | | 2 1 2 1 | 18 3 1 4 | 242 171 | 29332 | 0.011785 | | 2 1 2 1 | 2 6 1 4 | 226 174 | 25599 | 0.010414 | | 2 1 2 1 | 3 6 1 4 | 227 174 | 25825 | 0.009742 | | 2 1 2 1 | 4 6 1 4 | 228 174 | 26052 | 0.013271 | | 2 1 2 1 | 7 6 1 4 | 231 174 | 26739 | -0.012820 | | 2 1 2 1 | 8 6 1 4 | 232 174 | 26970 | -0.009641 | | 2 1 2 1 | 10 6 1 4 | 234 174 | 27435 | 0.009656 | | 3 1 3 1 | 16 3 1 3 | 271 115 | 36700 | 0.009030 | | 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.012844 | | 3 1 3 1 | 2 1 1 4 | 257 169 | 33065 | 0.022042 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.023701 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.027133 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.031729 | | 3 1 3 1 | 8 1 1 4 | 263 169 | 34622 | -0.017250 | | 3 1 3 1 | 9 1 1 4 | 264 169 | 34885 | 0.008547 | | 3 1 3 1 | 10 1 1 4 | 265 169 | 35149 | 0.021438 | | 3 1 3 1 | 13 1 1 4 | 268 169 | 35947 | -0.014314 | | 3 1 3 1 | 15 1 1 4 | 270 169 | 36484 | 0.014381 | | 3 1 3 1 | 17 1 1 4 | 272 169 | 37025 | 0.009543 | | 3 1 3 1 | 18 1 1 4 | 273 169 | 37297 | 0.010567 | | 3 1 3 1 | 1 3 1 4 | 256 171 | 32811 | -0.011291 | | 3 1 3 1 | 2 3 1 4 | 257 171 | 33067 | 0.022828 | | 3 1 3 1 | 3 3 1 4 | 258 171 | 33324 | 0.024807 | | 3 1 3 1 | 4 3 1 4 | 259 171 | 33582 | 0.030526 | | 3 1 3 1 | 7 3 1 4 | 262 171 | 34362 | -0.033798 | | 3 1 3 1 | 8 3 1 4 | 263 171 | 34624 | -0.020933 | | 3 1 3 1 | 10 3 1 4 | 265 171 | 35151 | 0.023826 | | 3 1 3 1 | 13 3 1 4 | 268 171 | 35949 | -0.015885 | | 3 1 3 1 | 15 3 1 4 | 270 171 | 36486 | 0.016097 | | 3 1 3 1 | 17 3 1 4 | 272 171 | 37027 | 0.010156 | | 3 1 3 1 | 18 3 1 4 | 273 171 | 37299 | 0.011785 | | 3 1 3 1 | 2 6 1 4 | 257 174 | 33070 | 0.010411 | | 3 1 3 1 | 3 6 1 4 | 258 174 | 33327 | 0.009740 | | 3 1 3 1 | 4 6 1 4 | 259 174 | 33585 | 0.013271 | | 3 1 3 1 | 7 6 1 4 | 262 174 | 34365 | -0.012820 | | 3 1 3 1 | 8 6 1 4 | 263 174 | 34627 | -0.009641 | | 3 1 3 1 | 10 6 1 4 | 265 174 | 35154 | 0.009656 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.008933 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.009587 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.009870 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.008906 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.009559 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.009841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.195589 Printed all double excitations greater than 0.008354 -------------------------- 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 0.2765414397 7.5250753648 2 0.3573236942 9.7232723305 3 0.3740787875 10.1792016107 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.939584177122015 @@ 1 2 -106.858801922580312 @@ 1 3 -106.842046829319429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4162 % Double Excitation Contribution (+/-): 0.4712 % / 1.1126 % ||T1||/||T2|| : 7.8828 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 | | 0.747158 | | 1 1 | 3 4 | 171 | | -0.526001 | | 1 1 | 6 4 | 174 | | -0.219107 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.005117 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.006526 | | 1 1 1 1 | 28 1 4 3 | 196 113 | (+) 19223 | -0.005625 | | 1 1 1 1 | 28 1 4 3 | 196 113 | (-) 19223 | -0.005319 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.007749 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | -0.005425 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.009538 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.006736 | | 1 1 1 1 | 1 15 4 3 | 169 127 | (-) 14323 | 0.005132 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.008307 | | 1 1 1 1 | 3 24 4 3 | 171 136 | (-) 14671 | 0.005740 | | 1 1 1 1 | 1 25 4 3 | 169 137 | (-) 14333 | -0.005224 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.005996 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.005766 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.014678 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.005360 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.019121 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.016122 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.006759 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.012430 | | 1 1 1 1 | 23 1 4 4 | 191 169 | (-) 18314 | -0.005155 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | 0.006690 | | 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.006256 | | 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.005627 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.005602 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.010517 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.009741 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.013079 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.011102 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.008950 | | 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | 0.007237 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.005220 | | 2 1 2 1 | 16 1 1 3 | 240 113 | (-) 28793 | 0.005134 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.005737 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.007183 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.011009 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.013804 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.011602 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.013951 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.014754 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.018247 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.015431 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.018937 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.010344 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.012639 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.011160 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.013614 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.007361 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.009095 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.007090 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.009258 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | 0.005128 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | 0.005635 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.005054 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.006784 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.007397 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.009873 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.007630 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.009486 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.010404 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.013355 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.010244 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.012906 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.007832 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.009610 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.007802 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.009619 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (+) 28137 | 0.005163 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | 0.006431 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (+) 28612 | -0.005050 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.006598 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.006133 | | 3 1 3 1 | 16 1 1 3 | 271 113 | (-) 36698 | 0.005134 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.005737 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.007183 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.011009 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.013804 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.011602 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.013951 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.014754 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.018247 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.015431 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.018937 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.010344 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.012639 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.011160 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.013614 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.007361 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.009095 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.007090 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.009258 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | 0.005128 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | 0.005635 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.005054 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.006784 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.007397 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.009873 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.007630 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.009486 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.010404 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.013355 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.010244 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.012906 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.007832 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.009610 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.007802 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.009619 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (+) 35949 | 0.005163 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | 0.006431 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (+) 36486 | -0.005050 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.006598 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.006133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.005034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4685 % Double Excitation Contribution (+/-): 0.4740 % / 1.0575 % ||T1||/||T2|| : 8.0184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.788478 | | 1 1 | 4 4 | 172 | | -0.397036 | | 1 1 | 7 4 | 175 | | -0.269780 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 3 | 176 114 | (+) 15514 | 0.005226 | | 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | -0.006769 | | 1 1 1 1 | 28 2 4 3 | 196 114 | (+) 19224 | -0.005598 | | 1 1 1 1 | 28 2 4 3 | 196 114 | (-) 19224 | -0.005730 | | 1 1 1 1 | 2 7 4 3 | 170 119 | (-) 14484 | 0.005070 | | 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | 0.008002 | | 1 1 1 1 | 2 13 4 3 | 170 125 | (-) 14490 | 0.005295 | | 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | -0.009879 | | 1 1 1 1 | 2 15 4 3 | 170 127 | (-) 14492 | 0.005329 | | 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | -0.009033 | | 1 1 1 1 | 2 25 4 3 | 170 137 | (-) 14502 | -0.005038 | | 1 1 1 1 | 2 31 4 3 | 170 143 | (-) 14508 | 0.006563 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.015575 | | 1 1 1 1 | 9 2 4 4 | 177 170 | (-) 15746 | -0.005428 | | 1 1 1 1 | 10 2 4 4 | 178 170 | (-) 15923 | -0.006041 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.020908 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | -0.017694 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.008976 | | 1 1 1 1 | 21 2 4 4 | 189 170 | (-) 17936 | -0.012450 | | 1 1 1 1 | 23 2 4 4 | 191 170 | (-) 18315 | -0.004979 | | 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | 0.007766 | | 1 1 1 1 | 25 2 4 4 | 193 170 | (-) 18698 | -0.005388 | | 1 1 1 1 | 26 2 4 4 | 194 170 | (-) 18891 | -0.005239 | | 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.011688 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.007408 | | 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | 0.010100 | | 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | 0.008563 | | 1 1 1 1 | 21 4 4 4 | 189 172 | (-) 17938 | 0.006341 | | 1 1 1 1 | 30 4 4 4 | 198 172 | (-) 19675 | 0.005686 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.006177 | | 1 1 1 1 | 16 7 4 4 | 184 175 | (-) 17011 | 0.006035 | | 2 1 2 1 | 16 2 1 3 | 240 114 | (-) 28794 | 0.005518 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.006479 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.007132 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.011759 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.013334 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.013005 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.015336 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.014416 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.017079 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.017488 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.021002 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | -0.008826 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | -0.011005 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | 0.005731 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | 0.006013 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | 0.011677 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | 0.014162 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.007654 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.009424 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | 0.007160 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | 0.009438 | | 2 1 2 1 | 17 2 1 4 | 241 170 | (+) 29090 | 0.006069 | | 2 1 2 1 | 17 2 1 4 | 241 170 | (-) 29090 | 0.006473 | | 2 1 2 1 | 18 2 1 4 | 242 170 | (+) 29331 | 0.005049 | | 2 1 2 1 | 18 2 1 4 | 242 170 | (-) 29331 | 0.006902 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.005852 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.006868 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.005400 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.007532 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | -0.007504 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | -0.008921 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | 0.008027 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | 0.010366 | | 2 1 2 1 | 8 4 1 4 | 232 172 | (-) 26968 | 0.005915 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (+) 27433 | -0.005728 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | -0.007087 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (+) 26740 | 0.005836 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | 0.007238 | | 3 1 3 1 | 16 2 1 3 | 271 114 | (-) 36699 | 0.005518 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.006479 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.007132 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.011759 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.013334 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.013005 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.015336 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.014416 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.017079 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.017488 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.021002 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | -0.008826 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | -0.011005 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | 0.005731 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | 0.006013 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | 0.011677 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | 0.014162 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.007654 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.009424 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | 0.007160 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | 0.009438 | | 3 1 3 1 | 17 2 1 4 | 272 170 | (+) 37026 | 0.006069 | | 3 1 3 1 | 17 2 1 4 | 272 170 | (-) 37026 | 0.006473 | | 3 1 3 1 | 18 2 1 4 | 273 170 | (+) 37298 | 0.005049 | | 3 1 3 1 | 18 2 1 4 | 273 170 | (-) 37298 | 0.006902 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.005852 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.006868 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.005400 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.007532 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | -0.007504 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | -0.008921 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | 0.008027 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | 0.010366 | | 3 1 3 1 | 8 4 1 4 | 263 172 | (-) 34625 | 0.005915 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (+) 35152 | -0.005728 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | -0.007087 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (+) 34366 | 0.005836 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | 0.007238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9286 Printed all single excitations greater than 0.198463 Printed all double excitations greater than 0.004950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7195 % Double Excitation Contribution (+/-): 0.4484 % / 0.8321 % ||T1||/||T2|| : 8.7805 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 | | -0.500631 | | 2 2 | 2 1 | 226 | | 0.396741 | | 3 3 | 1 1 | 256 | | -0.500662 | | 3 3 | 2 1 | 257 | | 0.396763 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 3 | 225 120 | (-) 25320 | -0.004732 | | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.005796 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.007529 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.008843 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.005477 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.006585 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.008770 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.009993 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | -0.006668 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | 0.007399 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.007217 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.008366 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.005460 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006204 | | 2 1 2 1 | 1 21 1 4 | 225 189 | (+) 25389 | 0.005065 | | 2 1 2 1 | 1 21 1 4 | 225 189 | (-) 25389 | -0.005729 | | 2 1 2 1 | 2 21 1 4 | 226 189 | (-) 25614 | 0.004639 | | 2 1 2 1 | 1 30 1 4 | 225 198 | (+) 25398 | 0.004654 | | 2 1 2 1 | 1 30 1 4 | 225 198 | (-) 25398 | -0.005501 | | 3 1 3 1 | 1 8 1 3 | 256 120 | (-) 32760 | -0.004733 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.005797 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.007530 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.008844 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.005477 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.006586 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.008770 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.009994 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | -0.006668 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | 0.007399 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.007217 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.008367 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.005460 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.006204 | | 3 1 3 1 | 1 21 1 4 | 256 189 | (+) 32829 | 0.005066 | | 3 1 3 1 | 1 21 1 4 | 256 189 | (-) 32829 | -0.005729 | | 3 1 3 1 | 2 21 1 4 | 257 189 | (-) 33085 | 0.004639 | | 3 1 3 1 | 1 30 1 4 | 256 198 | (+) 32838 | 0.004655 | | 3 1 3 1 | 1 30 1 4 | 256 198 | (-) 32838 | -0.005501 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.006459 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.009796 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.012564 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.015259 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.009398 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.004913 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.011089 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.007186 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.006638 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.005806 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.005307 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.008009 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.011013 | | 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | -0.007426 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008555 | | 2 2 2 2 | 13 2 1 1 | 237 226 | (-) 28192 | -0.005617 | | 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | 0.005263 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.004543 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | 0.008436 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.011085 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.005197 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.009671 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.007903 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.011140 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.009897 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.011011 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.012008 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | 0.006499 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | 0.007135 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.007188 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.008464 | | 3 2 3 2 | 13 1 1 1 | 268 225 | (+) 36003 | 0.004594 | | 3 2 3 2 | 13 1 1 1 | 268 225 | (-) 36003 | 0.005488 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.005144 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.011085 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.005198 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | 0.012571 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.008658 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.010909 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.006325 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.008560 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.008537 | | 3 2 3 2 | 8 2 1 1 | 263 226 | (+) 34679 | -0.006182 | | 3 2 3 2 | 8 2 1 1 | 263 226 | (-) 34679 | -0.005726 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.005709 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006487 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.009671 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.007904 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.008659 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | 0.005870 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.005298 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.004640 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.011140 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.009898 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.010909 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.006326 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.005299 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | 0.007636 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.011012 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.012009 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.008560 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.008537 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.004640 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | 0.006499 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | -0.007135 | | 3 2 3 2 | 2 8 1 1 | 257 232 | (+) 33128 | -0.006182 | | 3 2 3 2 | 2 8 1 1 | 257 232 | (-) 33128 | 0.005727 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.007188 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.008464 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.005710 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.006487 | | 3 2 3 2 | 1 13 1 1 | 256 237 | (+) 32877 | 0.004595 | | 3 2 3 2 | 1 13 1 1 | 256 237 | (-) 32877 | -0.005488 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.005145 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.006460 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.009796 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.012564 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.015260 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | 0.009399 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.004914 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.011090 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.007187 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.006638 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.005806 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.005307 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.008010 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.011014 | | 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | -0.007426 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.008556 | | 3 3 3 3 | 13 2 1 1 | 268 257 | (-) 36035 | -0.005617 | | 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | 0.005263 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.004543 | | 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | 0.004640 | | 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | 0.004640 | | 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.004641 | | 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | -0.004641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9079 Printed all single excitations greater than 0.198715 Printed all double excitations greater than 0.004526 ******************************************************************************* -------------------------- 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 0.3151711141 8.5762422778 2 0.3507637742 9.5447678269 3 0.3971223009 10.8062475068 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.900954502685536 @@ 2 2 -106.865361842582786 @@ 2 3 -106.819003315941458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4689 % Double Excitation Contribution : 4.5311 % ||T1||/||T2|| : 4.5902 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 | | 0.751371 | | 1 2 | 3 1 | 127 | | -0.512139 | | 1 2 | 6 1 | 130 | | -0.209884 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.046455 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.046997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.195416 Printed all double excitations greater than 0.042573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6322 % Double Excitation Contribution : 4.3678 % ||T1||/||T2|| : 4.6792 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 | | 0.764029 | | 2 1 | 2 4 | 95 | | -0.525372 | | 2 1 | 3 4 | 96 | | -0.212730 | | 2 1 | 4 4 | 97 | | -0.204601 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 36 3 2 | 82 92 | 17918 | -0.008849 | | 2 1 1 1 | 30 36 3 2 | 92 92 | 17928 | -0.011079 | | 2 1 1 1 | 1 36 4 2 | 94 92 | 17930 | 0.009922 | | 2 1 1 1 | 27 25 2 3 | 58 137 | 26714 | -0.009491 | | 2 1 1 1 | 30 25 2 3 | 61 137 | 26717 | -0.010196 | | 2 1 1 1 | 31 25 2 3 | 62 137 | 26718 | -0.015830 | | 2 1 1 1 | 5 25 3 3 | 67 137 | 26723 | -0.009850 | | 2 1 1 1 | 6 25 3 3 | 68 137 | 26724 | 0.019263 | | 2 1 1 1 | 7 25 3 3 | 69 137 | 26725 | -0.010328 | | 2 1 1 1 | 16 25 3 3 | 78 137 | 26734 | 0.017186 | | 2 1 1 1 | 17 25 3 3 | 79 137 | 26735 | 0.009959 | | 2 1 1 1 | 23 25 3 3 | 85 137 | 26741 | -0.012443 | | 2 1 1 1 | 19 25 4 3 | 112 137 | 26768 | 0.009853 | | 2 1 1 1 | 23 25 4 3 | 116 137 | 26772 | -0.010775 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.032778 | | 2 1 1 1 | 26 25 4 3 | 119 137 | 26775 | -0.010504 | | 2 1 1 1 | 27 25 4 3 | 120 137 | 26776 | -0.010919 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.040291 | | 2 1 1 1 | 2 26 1 3 | 2 138 | 26854 | -0.014519 | | 2 1 1 1 | 3 26 1 3 | 3 138 | 26855 | 0.027156 | | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.029279 | | 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.035006 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.039620 | | 2 1 1 1 | 9 26 1 3 | 9 138 | 26861 | -0.023221 | | 2 1 1 1 | 10 26 1 3 | 10 138 | 26862 | 0.009782 | | 2 1 1 1 | 11 26 1 3 | 11 138 | 26863 | 0.027324 | | 2 1 1 1 | 14 26 1 3 | 14 138 | 26866 | -0.018221 | | 2 1 1 1 | 16 26 1 3 | 16 138 | 26868 | 0.018404 | | 2 1 1 1 | 18 26 1 3 | 18 138 | 26870 | 0.011764 | | 2 1 1 1 | 19 26 1 3 | 19 138 | 26871 | 0.013457 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.021160 | | 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.026514 | | 2 1 1 1 | 20 27 1 3 | 20 139 | 27068 | 0.021940 | | 2 1 1 1 | 22 27 1 3 | 22 139 | 27070 | -0.008995 | | 2 1 1 1 | 25 27 1 3 | 25 139 | 27073 | 0.017216 | | 2 1 1 1 | 28 27 1 3 | 28 139 | 27076 | -0.009087 | | 2 1 1 1 | 29 27 1 3 | 29 139 | 27077 | 0.008777 | | 2 1 1 1 | 3 27 2 3 | 34 139 | 27082 | 0.014036 | | 2 1 1 1 | 30 27 2 3 | 61 139 | 27109 | 0.013739 | | 2 1 1 1 | 31 27 2 3 | 62 139 | 27110 | -0.022116 | | 2 1 1 1 | 1 27 3 3 | 63 139 | 27111 | -0.020649 | | 2 1 1 1 | 2 27 3 3 | 64 139 | 27112 | -0.027090 | | 2 1 1 1 | 5 27 3 3 | 67 139 | 27115 | 0.026747 | | 2 1 1 1 | 6 27 3 3 | 68 139 | 27116 | 0.018358 | | 2 1 1 1 | 8 27 3 3 | 70 139 | 27118 | -0.019038 | | 2 1 1 1 | 11 27 3 3 | 73 139 | 27121 | 0.012636 | | 2 1 1 1 | 13 27 3 3 | 75 139 | 27123 | -0.012797 | | 2 1 1 1 | 16 27 3 3 | 78 139 | 27126 | -0.009238 | | 2 1 1 1 | 30 27 3 3 | 92 139 | 27140 | 0.009830 | | 2 1 1 1 | 31 27 3 3 | 93 139 | 27141 | -0.018948 | | 2 1 1 1 | 1 27 4 3 | 94 139 | 27142 | -0.019058 | | 2 1 1 1 | 2 27 4 3 | 95 139 | 27143 | -0.025104 | | 2 1 1 1 | 5 27 4 3 | 98 139 | 27146 | 0.025733 | | 2 1 1 1 | 6 27 4 3 | 99 139 | 27147 | 0.017408 | | 2 1 1 1 | 8 27 4 3 | 101 139 | 27149 | -0.018419 | | 2 1 1 1 | 11 27 4 3 | 104 139 | 27152 | 0.012275 | | 2 1 1 1 | 13 27 4 3 | 106 139 | 27154 | -0.012509 | | 2 1 1 1 | 16 27 4 3 | 109 139 | 27157 | -0.009108 | | 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.009331 | | 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.011071 | | 2 1 1 1 | 17 28 4 3 | 110 140 | 27354 | 0.008763 | | 2 1 1 1 | 1 30 1 3 | 1 142 | 27637 | 0.008935 | | 2 1 1 1 | 14 30 2 3 | 45 142 | 27681 | 0.008927 | | 2 1 1 1 | 15 30 2 3 | 46 142 | 27682 | -0.011183 | | 2 1 1 1 | 17 30 2 3 | 48 142 | 27684 | -0.012396 | | 2 1 1 1 | 20 30 2 3 | 51 142 | 27687 | 0.008966 | | 2 1 1 1 | 21 30 2 3 | 52 142 | 27688 | 0.009090 | | 2 1 1 1 | 17 30 3 3 | 79 142 | 27715 | -0.010073 | | 1 1 2 1 | 12 36 1 2 | 136 92 | 17972 | 0.010644 | | 1 1 2 1 | 13 36 1 2 | 137 92 | 17973 | -0.009521 | | 1 1 2 1 | 43 36 1 2 | 167 92 | 18003 | 0.010635 | | 1 1 2 1 | 44 36 1 2 | 168 92 | 18004 | -0.009504 | | 1 1 2 1 | 2 25 1 3 | 126 137 | 26782 | -0.033405 | | 1 1 2 1 | 4 25 1 3 | 128 137 | 26784 | 0.015541 | | 1 1 2 1 | 7 25 1 3 | 131 137 | 26787 | -0.024603 | | 1 1 2 1 | 9 25 1 3 | 133 137 | 26789 | -0.010052 | | 1 1 2 1 | 10 25 1 3 | 134 137 | 26790 | 0.014391 | | 1 1 2 1 | 11 25 1 3 | 135 137 | 26791 | -0.011458 | | 1 1 2 1 | 12 25 1 3 | 136 137 | 26792 | -0.010466 | | 1 1 2 1 | 14 25 1 3 | 138 137 | 26794 | -0.009969 | | 1 1 2 1 | 16 25 1 3 | 140 137 | 26796 | -0.021715 | | 1 1 2 1 | 43 25 1 3 | 167 137 | 26823 | -0.016545 | | 1 1 2 1 | 44 25 1 3 | 168 137 | 26824 | 0.028861 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.030261 | | 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.036072 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.040347 | | 1 1 2 1 | 50 25 1 3 | 174 137 | 26830 | -0.023677 | | 1 1 2 1 | 51 25 1 3 | 175 137 | 26831 | 0.009740 | | 1 1 2 1 | 52 25 1 3 | 176 137 | 26832 | 0.027689 | | 1 1 2 1 | 55 25 1 3 | 179 137 | 26835 | -0.018449 | | 1 1 2 1 | 28 26 1 3 | 152 138 | 27004 | 0.010791 | | 1 1 2 1 | 34 26 1 3 | 158 138 | 27010 | -0.013124 | | 1 1 2 1 | 44 26 1 3 | 168 138 | 27020 | -0.011328 | | 1 1 2 1 | 28 28 1 3 | 152 140 | 27396 | -0.009771 | | 1 1 2 1 | 29 28 1 3 | 153 140 | 27397 | -0.009688 | | 1 1 2 1 | 30 28 1 3 | 154 140 | 27398 | -0.009758 | | 1 1 2 1 | 33 28 1 3 | 157 140 | 27401 | 0.012080 | | 4 1 3 1 | 1 25 1 3 | 181 137 | 26837 | 0.018610 | | 4 1 3 1 | 3 25 1 3 | 183 137 | 26839 | 0.011823 | | 4 1 3 1 | 4 25 1 3 | 184 137 | 26840 | 0.013547 | | 4 1 3 1 | 8 28 1 3 | 188 140 | 27432 | 0.010877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.195583 Printed all double excitations greater than 0.008360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6601 % Double Excitation Contribution : 4.3399 % ||T1||/||T2|| : 4.6949 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 | | 0.810364 | | 1 2 | 4 1 | 128 | | -0.393591 | | 1 2 | 7 1 | 131 | | -0.222384 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | 0.044788 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.052592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9305 Printed all single excitations greater than 0.195612 Printed all double excitations greater than 0.041665 ******************************************************************************* -------------------------- 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 0.3114034790 8.4737197104 2 0.3485402451 9.4842625232 3 0.3944434131 10.7333512624 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.904722137829424 @@ 2 2 -106.867585371649653 @@ 2 3 -106.821682203712143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5459 % Double Excitation Contribution (+/-): 0.3620 % / 1.0922 % ||T1||/||T2|| : 8.2322 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 | | 0.746802 | | 1 2 | 3 1 | 127 | | -0.519338 | | 1 2 | 6 1 | 130 | | -0.215235 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 47 2 3 | 33 159 | (-) 31001 | 0.004986 | | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.007351 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.008944 | | 2 1 1 1 | 22 14 4 4 | 115 182 | (-) 35591 | 0.005193 | | 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | -0.006725 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.008336 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.016038 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.016909 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.021716 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.022844 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | 0.015539 | | 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.006694 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.016812 | | 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.010859 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | -0.010086 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | -0.008432 | | 2 1 1 1 | 3 15 2 4 | 34 183 | (-) 35706 | -0.005577 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.005833 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.007242 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.011178 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.013856 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.011578 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.013895 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.014862 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.018199 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.015070 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.018244 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | -0.010246 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | 0.012466 | | 2 1 1 1 | 25 15 2 4 | 56 183 | (-) 35728 | -0.004973 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.010686 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.013098 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.006914 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.008464 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | 0.006632 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | -0.007973 | | 2 1 1 1 | 2 15 3 4 | 64 183 | (+) 35736 | 0.005137 | | 2 1 1 1 | 2 15 3 4 | 64 183 | (-) 35736 | -0.006387 | | 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | 0.004887 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.005824 | | 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | -0.005122 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.006262 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.005551 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.010860 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.011292 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.015128 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.015327 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | -0.011317 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.011648 | | 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | -0.007542 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007073 | | 2 1 1 1 | 17 18 1 4 | 17 186 | (-) 36277 | 0.005624 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.004999 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.007426 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.009788 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.007494 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.009323 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.010380 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.013180 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.009847 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.012257 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | 0.007713 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | -0.009422 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.007390 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.009165 | | 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | -0.005931 | | 2 1 1 1 | 15 18 2 4 | 46 186 | (-) 36306 | 0.005638 | | 2 1 1 1 | 4 19 4 4 | 97 187 | (-) 36553 | 0.004983 | | 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.006295 | | 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.005781 | | 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | -0.005353 | | 2 1 1 1 | 22 22 3 4 | 84 190 | (-) 37128 | 0.004833 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.006145 | | 2 1 1 1 | 20 22 4 4 | 113 190 | (-) 37157 | -0.004911 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.010128 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.006421 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.012422 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.008265 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.006527 | | 2 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | -0.005251 | | 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | -0.006898 | | 1 1 2 1 | 1 14 1 4 | 125 182 | (-) 35601 | -0.005959 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.012433 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.014677 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.012440 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.005357 | | 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | 0.009084 | | 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | -0.004876 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.008206 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.009895 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.008443 | | 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | -0.006581 | | 1 1 2 1 | 46 17 1 4 | 170 185 | (-) 36234 | -0.005417 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.005431 | | 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.010405 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.006975 | | 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | 0.008077 | | 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | 0.007943 | | 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | -0.005770 | | 2 2 1 2 | 23 1 1 1 | 23 225 | (+) 43927 | 0.006734 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.006898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.004824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4830 % Double Excitation Contribution (+/-): 0.4377 % / 1.0792 % ||T1||/||T2|| : 8.0573 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 | | 0.759782 | | 2 1 | 2 4 | 95 | | -0.542279 | | 2 1 | 3 4 | 96 | | -0.225809 | | 2 1 | 4 4 | 97 | | -0.222280 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 36 3 2 | 92 92 | (-) 17928 | 0.005451 | | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.005070 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.005311 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.007876 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.006597 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.009578 | | 2 1 1 1 | 7 25 3 3 | 69 137 | (-) 26725 | 0.005137 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.008540 | | 2 1 1 1 | 17 25 3 3 | 79 137 | (-) 26735 | -0.004953 | | 2 1 1 1 | 20 25 3 3 | 82 137 | (+) 26738 | 0.005501 | | 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.006184 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.005363 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.016272 | | 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.005224 | | 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.005432 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.020041 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.006280 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.007244 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.011656 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.013546 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.012552 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.014585 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.014769 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.017457 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.016511 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.019721 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.009519 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.011581 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.011287 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.013601 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.007412 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.009068 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007014 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.009159 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.005451 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.005846 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.004950 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.006694 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.011005 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.013733 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011404 | | 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.008874 | | 2 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.007329 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.008975 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.005508 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.009543 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.008031 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.013008 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.010735 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.013418 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.007134 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.009151 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.008060 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.009644 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (+) 27121 | 0.005393 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.006412 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | -0.005176 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.006498 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.005120 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.008368 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.009861 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.008342 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.009898 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.011042 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.013045 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.010989 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.013340 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.007601 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.009038 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.007909 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.009545 | | 2 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | 0.005208 | | 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.006357 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.004987 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.006476 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.005864 | | 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.004975 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.005365 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.005586 | | 1 1 2 1 | 12 36 1 2 | 136 92 | (-) 17972 | -0.005289 | | 1 1 2 1 | 43 36 1 2 | 167 92 | (-) 18003 | -0.005289 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.016652 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.007732 | | 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.012247 | | 1 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | 0.005010 | | 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.007181 | | 1 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.005722 | | 1 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.005231 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.004974 | | 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.010833 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.006478 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.007358 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.013135 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.011016 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.014503 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.013364 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.017434 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.016418 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.019861 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.009339 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.011607 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.011384 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.013668 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.007517 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.009115 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.005575 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.006774 | | 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | 0.005843 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.005994 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.007126 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.009197 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | 0.005505 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | -0.005842 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | 0.005047 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | -0.006704 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.005838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.004927 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5538 % Double Excitation Contribution (+/-): 0.3668 % / 1.0794 % ||T1||/||T2|| : 8.2552 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 | | 0.208723 | | 1 2 | 2 1 | 126 | | 0.793805 | | 1 2 | 4 1 | 128 | | -0.414275 | | 1 2 | 7 1 | 131 | | -0.242463 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.025194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.198549 Printed all double excitations greater than 0.024051 ******************************************************************************* -------------------------- 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 0.3151711141 8.5762422778 2 0.3507637742 9.5447678269 3 0.3971223009 10.8062475068 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.900954502685551 @@ 3 2 -106.865361842582786 @@ 3 3 -106.819003315941472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4689 % Double Excitation Contribution : 4.5311 % ||T1||/||T2|| : 4.5902 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 | | 0.751371 | | 1 3 | 3 1 | 143 | | -0.512139 | | 1 3 | 6 1 | 146 | | -0.209884 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.046455 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.046997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.195416 Printed all double excitations greater than 0.042573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6322 % Double Excitation Contribution : 4.3678 % ||T1||/||T2|| : 4.6792 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 | | 0.764029 | | 3 1 | 2 4 | 95 | | -0.525372 | | 3 1 | 3 4 | 96 | | -0.212730 | | 3 1 | 4 4 | 97 | | -0.204601 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 36 3 2 | 82 92 | 17918 | -0.008849 | | 3 1 1 1 | 30 36 3 2 | 92 92 | 17928 | -0.011079 | | 3 1 1 1 | 1 36 4 2 | 94 92 | 17930 | 0.009922 | | 3 1 1 1 | 27 25 2 3 | 58 137 | 26714 | -0.009491 | | 3 1 1 1 | 30 25 2 3 | 61 137 | 26717 | -0.010196 | | 3 1 1 1 | 31 25 2 3 | 62 137 | 26718 | -0.015830 | | 3 1 1 1 | 5 25 3 3 | 67 137 | 26723 | -0.009850 | | 3 1 1 1 | 6 25 3 3 | 68 137 | 26724 | 0.019263 | | 3 1 1 1 | 7 25 3 3 | 69 137 | 26725 | -0.010328 | | 3 1 1 1 | 16 25 3 3 | 78 137 | 26734 | 0.017186 | | 3 1 1 1 | 17 25 3 3 | 79 137 | 26735 | 0.009959 | | 3 1 1 1 | 23 25 3 3 | 85 137 | 26741 | -0.012443 | | 3 1 1 1 | 19 25 4 3 | 112 137 | 26768 | 0.009853 | | 3 1 1 1 | 23 25 4 3 | 116 137 | 26772 | -0.010775 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.032778 | | 3 1 1 1 | 26 25 4 3 | 119 137 | 26775 | -0.010504 | | 3 1 1 1 | 27 25 4 3 | 120 137 | 26776 | -0.010919 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.040291 | | 3 1 1 1 | 2 26 1 3 | 2 138 | 26854 | -0.016545 | | 3 1 1 1 | 3 26 1 3 | 3 138 | 26855 | 0.028861 | | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.030261 | | 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.036072 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.040347 | | 3 1 1 1 | 9 26 1 3 | 9 138 | 26861 | -0.023677 | | 3 1 1 1 | 10 26 1 3 | 10 138 | 26862 | 0.009740 | | 3 1 1 1 | 11 26 1 3 | 11 138 | 26863 | 0.027689 | | 3 1 1 1 | 14 26 1 3 | 14 138 | 26866 | -0.018449 | | 3 1 1 1 | 16 26 1 3 | 16 138 | 26868 | 0.018610 | | 3 1 1 1 | 18 26 1 3 | 18 138 | 26870 | 0.011823 | | 3 1 1 1 | 19 26 1 3 | 19 138 | 26871 | 0.013547 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.021160 | | 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.026514 | | 3 1 1 1 | 20 27 1 3 | 20 139 | 27068 | 0.021940 | | 3 1 1 1 | 22 27 1 3 | 22 139 | 27070 | -0.008995 | | 3 1 1 1 | 25 27 1 3 | 25 139 | 27073 | 0.017216 | | 3 1 1 1 | 28 27 1 3 | 28 139 | 27076 | -0.009087 | | 3 1 1 1 | 29 27 1 3 | 29 139 | 27077 | 0.008777 | | 3 1 1 1 | 3 27 2 3 | 34 139 | 27082 | 0.014036 | | 3 1 1 1 | 30 27 2 3 | 61 139 | 27109 | 0.009830 | | 3 1 1 1 | 31 27 2 3 | 62 139 | 27110 | -0.018948 | | 3 1 1 1 | 1 27 3 3 | 63 139 | 27111 | -0.019058 | | 3 1 1 1 | 2 27 3 3 | 64 139 | 27112 | -0.025104 | | 3 1 1 1 | 5 27 3 3 | 67 139 | 27115 | 0.025733 | | 3 1 1 1 | 6 27 3 3 | 68 139 | 27116 | 0.017408 | | 3 1 1 1 | 8 27 3 3 | 70 139 | 27118 | -0.018419 | | 3 1 1 1 | 11 27 3 3 | 73 139 | 27121 | 0.012275 | | 3 1 1 1 | 13 27 3 3 | 75 139 | 27123 | -0.012509 | | 3 1 1 1 | 16 27 3 3 | 78 139 | 27126 | -0.009108 | | 3 1 1 1 | 30 27 3 3 | 92 139 | 27140 | 0.013739 | | 3 1 1 1 | 31 27 3 3 | 93 139 | 27141 | -0.022116 | | 3 1 1 1 | 1 27 4 3 | 94 139 | 27142 | -0.020649 | | 3 1 1 1 | 2 27 4 3 | 95 139 | 27143 | -0.027090 | | 3 1 1 1 | 5 27 4 3 | 98 139 | 27146 | 0.026747 | | 3 1 1 1 | 6 27 4 3 | 99 139 | 27147 | 0.018358 | | 3 1 1 1 | 8 27 4 3 | 101 139 | 27149 | -0.019038 | | 3 1 1 1 | 11 27 4 3 | 104 139 | 27152 | 0.012636 | | 3 1 1 1 | 13 27 4 3 | 106 139 | 27154 | -0.012797 | | 3 1 1 1 | 16 27 4 3 | 109 139 | 27157 | -0.009238 | | 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.009331 | | 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.011071 | | 3 1 1 1 | 17 28 4 3 | 110 140 | 27354 | 0.008763 | | 3 1 1 1 | 1 30 1 3 | 1 142 | 27637 | 0.008935 | | 3 1 1 1 | 17 30 2 3 | 48 142 | 27684 | -0.010073 | | 3 1 1 1 | 14 30 3 3 | 76 142 | 27712 | 0.008927 | | 3 1 1 1 | 15 30 3 3 | 77 142 | 27713 | -0.011183 | | 3 1 1 1 | 17 30 3 3 | 79 142 | 27715 | -0.012396 | | 3 1 1 1 | 20 30 3 3 | 82 142 | 27718 | 0.008966 | | 3 1 1 1 | 21 30 3 3 | 83 142 | 27719 | 0.009090 | | 4 1 2 1 | 12 36 1 2 | 136 92 | 17972 | 0.010635 | | 4 1 2 1 | 13 36 1 2 | 137 92 | 17973 | -0.009504 | | 4 1 2 1 | 2 25 1 3 | 126 137 | 26782 | -0.033405 | | 4 1 2 1 | 4 25 1 3 | 128 137 | 26784 | 0.015541 | | 4 1 2 1 | 7 25 1 3 | 131 137 | 26787 | -0.024603 | | 4 1 2 1 | 9 25 1 3 | 133 137 | 26789 | -0.010052 | | 4 1 2 1 | 10 25 1 3 | 134 137 | 26790 | 0.014391 | | 4 1 2 1 | 11 25 1 3 | 135 137 | 26791 | -0.011458 | | 4 1 2 1 | 12 25 1 3 | 136 137 | 26792 | -0.010466 | | 4 1 2 1 | 14 25 1 3 | 138 137 | 26794 | -0.009969 | | 4 1 2 1 | 16 25 1 3 | 140 137 | 26796 | -0.021715 | | 1 1 3 1 | 27 36 1 2 | 167 92 | 18003 | 0.010644 | | 1 1 3 1 | 28 36 1 2 | 168 92 | 18004 | -0.009521 | | 1 1 3 1 | 27 25 1 3 | 167 137 | 26823 | -0.014519 | | 1 1 3 1 | 28 25 1 3 | 168 137 | 26824 | 0.027156 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.029279 | | 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | 0.035006 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.039620 | | 1 1 3 1 | 34 25 1 3 | 174 137 | 26830 | -0.023221 | | 1 1 3 1 | 35 25 1 3 | 175 137 | 26831 | 0.009782 | | 1 1 3 1 | 36 25 1 3 | 176 137 | 26832 | 0.027324 | | 1 1 3 1 | 39 25 1 3 | 179 137 | 26835 | -0.018221 | | 1 1 3 1 | 41 25 1 3 | 181 137 | 26837 | 0.018404 | | 1 1 3 1 | 43 25 1 3 | 183 137 | 26839 | 0.011764 | | 1 1 3 1 | 44 25 1 3 | 184 137 | 26840 | 0.013457 | | 1 1 3 1 | 12 26 1 3 | 152 138 | 27004 | 0.010791 | | 1 1 3 1 | 18 26 1 3 | 158 138 | 27010 | -0.013124 | | 1 1 3 1 | 28 26 1 3 | 168 138 | 27020 | -0.011328 | | 1 1 3 1 | 17 28 1 3 | 157 140 | 27401 | 0.010877 | | 1 1 3 1 | 43 28 1 3 | 183 140 | 27427 | -0.009771 | | 1 1 3 1 | 44 28 1 3 | 184 140 | 27428 | -0.009688 | | 1 1 3 1 | 45 28 1 3 | 185 140 | 27429 | -0.009758 | | 1 1 3 1 | 48 28 1 3 | 188 140 | 27432 | 0.012080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.195583 Printed all double excitations greater than 0.008360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6601 % Double Excitation Contribution : 4.3399 % ||T1||/||T2|| : 4.6949 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 | | 0.810364 | | 1 3 | 4 1 | 144 | | -0.393591 | | 1 3 | 7 1 | 147 | | -0.222384 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | 0.044788 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.052592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9305 Printed all single excitations greater than 0.195612 Printed all double excitations greater than 0.041665 ******************************************************************************* -------------------------- 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 0.3114034790 8.4737197104 2 0.3485402451 9.4842625232 3 0.3944434131 10.7333512624 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.904722137829452 @@ 3 2 -106.867585371649639 @@ 3 3 -106.821682203712172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5459 % Double Excitation Contribution (+/-): 0.3620 % / 1.0922 % ||T1||/||T2|| : 8.2322 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 | | 0.746802 | | 1 3 | 3 1 | 143 | | -0.519338 | | 1 3 | 6 1 | 146 | | -0.215235 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 47 2 3 | 33 159 | (-) 31001 | 0.004986 | | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.006898 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.012433 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.014677 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.012440 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.005357 | | 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | 0.009084 | | 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | 0.008077 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.007242 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.013856 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.013895 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.018199 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.018244 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | 0.012466 | | 3 1 1 1 | 31 38 3 4 | 93 206 | (-) 40273 | -0.004973 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.013098 | | 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.008464 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | -0.007973 | | 3 1 1 1 | 8 38 4 4 | 101 206 | (-) 40281 | -0.006387 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.008336 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.016038 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.016909 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.021716 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.022844 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | 0.015539 | | 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.006694 | | 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | 0.004887 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.005824 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.008206 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.009895 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.008443 | | 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | -0.006581 | | 3 1 1 1 | 11 41 2 4 | 42 209 | (-) 40810 | -0.005417 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.004999 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.009788 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.009323 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.013180 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.012257 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | -0.009422 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.009165 | | 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | -0.005931 | | 3 1 1 1 | 21 41 3 4 | 83 209 | (-) 40851 | 0.005638 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.005551 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.010860 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.011292 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.015128 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.015327 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | -0.011317 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.011648 | | 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | -0.007542 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007073 | | 3 1 1 1 | 23 41 4 4 | 116 209 | (-) 40884 | 0.005624 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.005431 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.016812 | | 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.010859 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | -0.010086 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | -0.008432 | | 4 1 2 1 | 9 38 1 4 | 133 206 | (-) 40313 | -0.005577 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.012422 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.008265 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.007351 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.008944 | | 1 1 3 1 | 43 37 1 4 | 183 205 | (-) 40167 | 0.005193 | | 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | -0.006725 | | 1 1 3 1 | 53 37 1 4 | 193 205 | (-) 40177 | -0.005959 | | 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | -0.004876 | | 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | -0.005122 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.006262 | | 1 1 3 1 | 56 42 1 4 | 196 210 | (-) 41160 | 0.004983 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.006145 | | 1 1 3 1 | 10 45 1 4 | 150 213 | (-) 41702 | -0.004911 | | 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.006295 | | 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.005781 | | 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | -0.005353 | | 1 1 3 1 | 43 45 1 4 | 183 213 | (-) 41735 | 0.004833 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.010128 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.006421 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.006527 | | 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.010405 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.006975 | | 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | 0.007943 | | 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | -0.005770 | | 3 2 1 2 | 21 15 3 1 | 83 239 | (+) 46731 | -0.005251 | | 3 2 1 2 | 29 24 3 1 | 91 248 | (+) 48503 | 0.006734 | | 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | 0.006898 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.011178 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.007426 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.014862 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.010380 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.015070 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.009847 | | 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.006914 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | 0.010246 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | -0.007713 | | 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | -0.006632 | | 3 1 2 2 | 19 50 1 1 | 83 174 | (+) 77937 | -0.005137 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.005833 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.011578 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.007494 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.010686 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.007390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.004824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4830 % Double Excitation Contribution (+/-): 0.4377 % / 1.0792 % ||T1||/||T2|| : 8.0573 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 | | 0.759782 | | 3 1 | 2 4 | 95 | | -0.542279 | | 3 1 | 3 4 | 96 | | -0.225809 | | 3 1 | 4 4 | 97 | | -0.222280 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 36 3 2 | 92 92 | (-) 17928 | 0.005451 | | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.005070 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.005311 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.007876 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.006597 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.009578 | | 3 1 1 1 | 7 25 3 3 | 69 137 | (-) 26725 | 0.005137 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.008540 | | 3 1 1 1 | 17 25 3 3 | 79 137 | (-) 26735 | -0.004953 | | 3 1 1 1 | 20 25 3 3 | 82 137 | (+) 26738 | 0.005501 | | 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.006184 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.005363 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.016272 | | 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.005224 | | 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.005432 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.020041 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.006478 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.007358 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.013135 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.011016 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.014503 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.013364 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.017434 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.016418 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.019861 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.009339 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.011607 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.011384 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.013668 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.007517 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.009115 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007126 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.009197 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.005505 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.005842 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005047 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.006704 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.011005 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.013733 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011404 | | 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.008874 | | 3 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.007329 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.005120 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.009861 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.009898 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.013045 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.013340 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.009038 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.009545 | | 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.006357 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.006476 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.008975 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.005508 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.009543 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.008031 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.013008 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.010735 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.013418 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.007134 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.009151 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008060 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.009644 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | 0.005393 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.006412 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.005176 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.006498 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.005864 | | 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.004975 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.005586 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.005365 | | 4 1 2 1 | 12 36 1 2 | 136 92 | (-) 17972 | -0.005289 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.016652 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.007732 | | 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.012247 | | 4 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | 0.005010 | | 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.007181 | | 4 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.005722 | | 4 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.005231 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.004974 | | 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.010833 | | 1 1 3 1 | 27 36 1 2 | 167 92 | (-) 18003 | -0.005289 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.007244 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.013546 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.014585 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.017457 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.019721 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.011581 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.013601 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.009068 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.009159 | | 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | -0.005846 | | 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | -0.006694 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.005575 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.006774 | | 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | 0.005843 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.005838 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.005994 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.006280 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.011656 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.012552 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.014769 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.016511 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.009519 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.011287 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.007412 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.007014 | | 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | -0.005451 | | 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | -0.004950 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.008368 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.008342 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.011042 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.010989 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.007601 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.007909 | | 2 2 3 1 | 25 9 1 4 | 120 102 | (+) 68902 | -0.005208 | | 2 2 3 1 | 27 9 1 4 | 122 102 | (+) 68904 | 0.004987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.004927 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5538 % Double Excitation Contribution (+/-): 0.3668 % / 1.0794 % ||T1||/||T2|| : 8.2552 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 | | 0.208723 | | 1 3 | 2 1 | 142 | | 0.793805 | | 1 3 | 4 1 | 144 | | -0.414275 | | 1 3 | 7 1 | 147 | | -0.242463 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.025194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.198549 Printed all double excitations greater than 0.024051 ******************************************************************************* -------------------------- 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 0.3846775972 10.4676098951 2 0.3860644072 10.5053469135 3 0.4571121560 12.4386545030 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.831448019566267 @@ 4 2 -106.830061209614144 @@ 4 3 -106.759013460828456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5314 % Double Excitation Contribution : 4.4686 % ||T1||/||T2|| : 4.6237 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 | | 0.542207 | | 2 3 | 2 1 | 97 | | -0.370827 | | 3 2 | 1 1 | 65 | | 0.542220 | | 3 2 | 2 1 | 66 | | -0.370831 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.010056 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.009981 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.009980 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.010056 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.010577 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012757 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.009804 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.013783 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.024685 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.025903 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.031575 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.034302 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.021284 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.010758 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.024269 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.015598 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014303 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012574 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.011916 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020692 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.021436 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.025573 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.027618 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.016463 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.018828 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.012116 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.011271 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.009562 | | 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | 0.008738 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.010762 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.018169 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.017545 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.022810 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.022633 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.015715 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.016439 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.010534 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.009677 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | -0.008763 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.018911 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.021783 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.018250 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.009220 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.012433 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.011966 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.011916 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020692 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.021435 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.025572 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.027617 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.016462 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.018827 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.011879 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.014000 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.011734 | | 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | 0.008738 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016438 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.010534 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.009677 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.009632 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.018911 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.021783 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.018250 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.009220 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.008639 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.009883 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.015924 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.014590 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.019272 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.018172 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.012814 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.012902 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.009633 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.010577 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012757 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.009804 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.012116 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.011270 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.009562 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.013782 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.024685 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.025903 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.031574 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.034301 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.021284 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.010758 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.024268 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.009883 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.015924 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.014590 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.019272 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.018172 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.012814 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.012433 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.011966 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.011879 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.014000 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.011734 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.009587 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.015597 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014303 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012574 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.008639 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.012902 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.010762 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.018169 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.017545 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.022810 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.022633 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.015715 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | -0.008763 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.009586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.195480 Printed all double excitations greater than 0.008456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7385 % Double Excitation Contribution : 4.2615 % ||T1||/||T2|| : 4.7398 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 | | 0.544888 | | 2 3 | 2 1 | 97 | | -0.369014 | | 3 2 | 1 1 | 65 | | -0.544801 | | 3 2 | 2 1 | 66 | | 0.368956 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | 0.010121 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010121 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.010123 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.010123 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.010595 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.012801 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.009845 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.011804 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.023387 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.025404 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.031130 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.034227 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.021183 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.010801 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.024261 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.015597 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014304 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012595 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.011804 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.020560 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.021383 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.025547 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.027702 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.016525 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.008295 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.018925 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.012191 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.011358 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.009628 | | 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.008705 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.015361 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.016227 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.021618 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.022058 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.015296 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016135 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.010345 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.009508 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.019021 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.021897 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.018341 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.009266 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.012494 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.012023 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.011806 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020564 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.021387 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.025552 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.027706 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.016528 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.008296 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.018928 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.011852 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.013948 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.011683 | | 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | 0.008706 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016138 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.010347 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.009509 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.009068 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.019018 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.021893 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.018338 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.009265 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.008568 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.009540 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.015361 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.014268 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.018824 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.018015 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.012704 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.012847 | | 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | -0.008265 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.009067 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.010597 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012803 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.009847 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.012193 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.011360 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.009629 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.011806 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.023391 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.025408 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.031135 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.034233 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.021186 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.010803 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.024265 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.009541 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.015364 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.014270 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.018827 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.018018 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.012706 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.012492 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.012021 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.011850 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.013946 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.011681 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.015599 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014306 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012597 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.008569 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.012849 | | 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | 0.008266 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.015364 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.016231 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.021622 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.022062 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.015299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.195692 Printed all double excitations greater than 0.008257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6125 % Double Excitation Contribution : 4.3875 % ||T1||/||T2|| : 4.6682 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 | | 0.377264 | | 2 3 | 2 1 | 97 | | 0.481601 | | 3 2 | 1 1 | 65 | | 0.377312 | | 3 2 | 2 1 | 66 | | 0.481669 | | 4 1 | 1 4 | 49 | | 0.345724 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 2 1 3 | 153 64 | 12501 | -0.008976 | | 1 2 3 1 | 49 2 1 3 | 189 64 | 12537 | -0.008868 | | 3 1 1 2 | 2 9 3 1 | 64 133 | 25936 | -0.008867 | | 3 1 1 2 | 2 45 3 1 | 64 169 | 32992 | 0.008975 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.014681 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.018152 | | 4 1 1 1 | 4 55 4 2 | 52 111 | 52328 | -0.015086 | | 4 1 1 1 | 9 55 4 2 | 57 111 | 52333 | -0.011172 | | 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | 0.016053 | | 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | -0.018229 | | 4 1 1 1 | 5 56 1 2 | 5 112 | 52407 | -0.010689 | | 4 1 1 1 | 7 56 1 2 | 7 112 | 52409 | 0.012616 | | 4 1 1 1 | 10 56 1 2 | 10 112 | 52412 | -0.008441 | | 4 1 1 1 | 12 56 1 2 | 12 112 | 52414 | 0.008519 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.008960 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.009561 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.015427 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.018307 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.020690 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.024500 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.013882 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.008387 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.017042 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.010982 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.010069 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.009254 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.012065 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.015131 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.015948 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.019703 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.010187 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.013090 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.008462 | | 4 1 1 1 | 14 37 4 3 | 62 149 | 57126 | -0.009355 | | 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.011280 | | 4 1 1 1 | 14 38 1 3 | 14 150 | 57204 | -0.010419 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.009858 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.023274 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.022205 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.029112 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.029880 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.019767 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.008965 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.021572 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.013828 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.012680 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | 0.010930 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.010740 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.011827 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.008433 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.014044 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.015899 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.013343 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.008527 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.008850 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.012064 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.015129 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.015946 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.019700 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.010186 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.013088 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.016265 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.018940 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.015936 | | 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.011278 | | 4 1 1 1 | 12 52 4 4 | 60 220 | 66070 | -0.010418 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.021569 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.013827 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.012678 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | 0.010929 | | 3 1 2 1 | 2 55 1 2 | 66 111 | 52342 | -0.009945 | | 3 1 2 1 | 30 55 1 2 | 94 111 | 52370 | 0.012371 | | 3 1 2 1 | 31 55 1 2 | 95 111 | 52371 | 0.013358 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.014046 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.015901 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.013345 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.011317 | | 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | 0.008555 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.020090 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.018008 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.024144 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.023806 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.015791 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.016821 | | 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | -0.010762 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.009993 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.008959 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.008461 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.009560 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.015425 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.018305 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.020687 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.024497 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.013881 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.008385 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.017040 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.020087 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.018005 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.024140 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.023803 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.015789 | | 2 1 3 1 | 25 54 1 2 | 120 110 | 52270 | 0.008779 | | 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | 0.016053 | | 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | -0.018229 | | 2 1 3 1 | 5 55 1 2 | 100 111 | 52376 | -0.010689 | | 2 1 3 1 | 7 55 1 2 | 102 111 | 52378 | 0.012616 | | 2 1 3 1 | 10 55 1 2 | 105 111 | 52381 | -0.008441 | | 2 1 3 1 | 12 55 1 2 | 107 111 | 52383 | 0.008519 | | 2 1 3 1 | 30 55 1 2 | 125 111 | 52401 | 0.012371 | | 2 1 3 1 | 31 55 1 2 | 126 111 | 52402 | 0.013358 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.008529 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.008852 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.016267 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.018943 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015938 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.011306 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.013131 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.010811 | | 2 1 3 1 | 21 42 1 3 | 116 154 | 57810 | -0.009277 | | 2 1 3 1 | 23 42 1 3 | 118 154 | 57812 | 0.008444 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.010981 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.010068 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.009252 | | 2 1 3 1 | 13 51 1 4 | 108 219 | 65992 | -0.009354 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.011316 | | 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | 0.008554 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.016819 | | 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | -0.010761 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.009992 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.009856 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.023271 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.022202 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.029108 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.029876 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.019764 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.008964 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.010738 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.011826 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.008432 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.011305 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.013130 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.010809 | | 3 2 2 2 | 3 1 1 1 | 67 225 | 66707 | -0.009275 | | 3 2 2 2 | 5 1 1 1 | 69 225 | 66709 | 0.008442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.195563 Printed all double excitations greater than 0.008379 ******************************************************************************* -------------------------- 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 0.3808005608 10.3621103674 2 0.3855558350 10.4915079605 3 0.4553657119 12.3911313433 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.835325055989017 @@ 4 2 -106.830569781795944 @@ 4 3 -106.760759904863647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6346 % Double Excitation Contribution (+/-): 0.3200 % / 1.0454 % ||T1||/||T2|| : 8.4994 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 | | 0.531950 | | 2 3 | 2 1 | 97 | | -0.387380 | | 3 2 | 1 1 | 65 | | 0.531955 | | 3 2 | 2 1 | 66 | | -0.387377 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.004867 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.004934 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | -0.004934 | | 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | 0.004867 | | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.005178 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.006254 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.004809 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.005700 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.011318 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.012337 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.015158 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.016710 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.010373 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.005280 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.011879 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.007647 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007025 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006169 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.005106 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.009203 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.007590 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.010072 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009285 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012148 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.011121 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.013399 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.006387 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.007984 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007555 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.009190 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.004893 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.005926 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.005523 | | 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | -0.004681 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.007869 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.008448 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011195 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.011617 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.008032 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008532 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.005502 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.005087 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.008021 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.009300 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.009181 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.010705 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007592 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008961 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.005317 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.006114 | | 4 1 1 1 | 10 50 2 4 | 26 218 | (+) 65784 | -0.004932 | | 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | 0.005869 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.009203 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.010072 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.012148 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.013399 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.007984 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009190 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.005356 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.006269 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.006264 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.007370 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.005169 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006167 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008532 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.005502 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.005087 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.005075 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.008021 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.009300 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.009181 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.010705 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.007592 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.008961 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006371 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.006737 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.005663 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009221 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.007329 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009214 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.004969 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.006472 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.005418 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006645 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.005075 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.005178 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006254 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.004809 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.005926 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.005523 | | 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | -0.004681 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.005700 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.011318 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.012337 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.015158 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.016709 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.010373 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.005280 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.011879 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.005106 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.006371 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.006737 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.009221 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.009214 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.006473 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.005317 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.006114 | | 2 1 3 1 | 11 35 1 3 | 106 147 | (+) 56918 | -0.004932 | | 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | 0.005869 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.005356 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.006269 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.006264 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.007370 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.005169 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006167 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007647 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007025 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006169 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006645 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.007869 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.008448 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011195 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.011618 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.008032 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.007590 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.009285 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.005663 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.011121 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.007329 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.006387 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.004969 | | 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | 0.004893 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007555 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.005418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.004674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5605 % Double Excitation Contribution (+/-): 0.3342 % / 1.1053 % ||T1||/||T2|| : 8.2747 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 | | -0.550817 | | 2 3 | 2 1 | 97 | | 0.375681 | | 3 2 | 1 1 | 65 | | 0.550821 | | 3 2 | 2 1 | 66 | | -0.375698 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.005064 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.005064 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005065 | | 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | -0.005065 | | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.005373 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.006477 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.004975 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.006932 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.012450 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.013102 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.015989 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.017418 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.010817 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.005481 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.012346 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.007942 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007292 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006405 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.004801 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.005550 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.009647 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.008115 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.010511 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009897 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012629 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.011790 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.013881 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.006746 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.008234 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007959 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.009483 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.005158 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006106 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | 0.004875 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.005680 | | 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | -0.004830 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.005323 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.009000 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.008799 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011408 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.011463 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.007951 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008354 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.005377 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.004965 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.008289 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.009616 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.009487 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.011069 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007852 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.009270 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.005489 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.006316 | | 4 1 1 1 | 10 50 2 4 | 26 218 | (+) 65784 | 0.005106 | | 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | -0.006076 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.004801 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.009647 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.010511 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.012628 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.013881 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.008234 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009483 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.005133 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.006032 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.006019 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.007106 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.004982 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.005950 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008354 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | 0.005376 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.004964 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.004846 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.008289 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.009616 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.009486 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.011069 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.007852 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.009270 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006408 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.006629 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.005837 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009125 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.007431 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.008924 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.005092 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.006285 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.005468 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006403 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.004846 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.005373 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.006477 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.004975 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.006105 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.005679 | | 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | 0.004830 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.006932 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.012449 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.013103 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.015989 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.017417 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.010816 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.005481 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012346 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.005550 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.006408 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.006628 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.009124 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.008924 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.006285 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.005489 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.006316 | | 2 1 3 1 | 11 35 1 3 | 106 147 | (+) 56918 | -0.005106 | | 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | 0.006076 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.005133 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.006032 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.006020 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.007107 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.004982 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.005951 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007942 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007292 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006405 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006402 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.005323 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.008999 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.008798 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.011407 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.011462 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.007950 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.008115 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.009897 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.005836 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.011790 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.007430 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.006746 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.005092 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.004875 | | 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | -0.005158 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007959 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.005467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.198555 Printed all double excitations greater than 0.004799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5415 % Double Excitation Contribution (+/-): 0.3700 % / 1.0885 % ||T1||/||T2|| : 8.2196 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 | | 0.424542 | | 2 3 | 2 1 | 97 | | 0.488576 | | 2 3 | 4 1 | 99 | | 0.210592 | | 3 2 | 1 1 | 65 | | 0.424736 | | 3 2 | 2 1 | 66 | | 0.488846 | | 3 2 | 4 1 | 68 | | 0.210689 | | 4 1 | 1 4 | 49 | | 0.213411 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.005598 | | 4 1 1 1 | 1 56 1 2 | 1 112 | (-) 52403 | -0.004952 | | 4 1 1 1 | 4 56 1 2 | 4 112 | (-) 52406 | 0.005642 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.005046 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.009731 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.010243 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.012162 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.013812 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.007967 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.009620 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.006185 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.005659 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.005194 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.010657 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008069 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.007331 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.008442 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009593 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.009608 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.009669 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.011128 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.005013 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.005932 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.006155 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.007416 | | 4 1 1 1 | 5 38 1 3 | 5 150 | (+) 57195 | -0.004970 | | 4 1 1 1 | 5 38 1 3 | 5 150 | (-) 57195 | 0.005723 | | 4 1 1 1 | 14 38 1 3 | 14 150 | (-) 57204 | 0.005290 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.006478 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.009860 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.011343 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.013830 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.015071 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.009779 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.010870 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | 0.007004 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.006451 | | 4 1 1 1 | 9 38 4 3 | 57 150 | (-) 57247 | -0.005538 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.006765 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.007845 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.007641 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.008914 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.006415 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.007478 | | 4 1 1 1 | 10 50 2 4 | 26 218 | (-) 65784 | 0.004962 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.008066 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.008438 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.009604 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.011123 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.005929 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.007412 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007253 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.008300 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.008265 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.009608 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006756 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008097 | | 4 1 1 1 | 3 52 4 4 | 51 220 | (+) 66061 | -0.004967 | | 4 1 1 1 | 3 52 4 4 | 51 220 | (-) 66061 | 0.005720 | | 4 1 1 1 | 12 52 4 4 | 60 220 | (-) 66070 | 0.005287 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.010864 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | 0.007000 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.006447 | | 4 1 1 1 | 8 53 1 4 | 8 221 | (-) 66144 | -0.005535 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.006768 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.007849 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.007645 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.008918 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.006418 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.007481 | | 3 1 2 1 | 4 37 1 3 | 68 149 | (-) 57132 | -0.005734 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.005723 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.007821 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.008032 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.009235 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.006556 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.011140 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.009906 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.011959 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.005832 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007715 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006863 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.008436 | | 3 1 2 1 | 20 38 1 3 | 84 150 | (-) 57274 | 0.005432 | | 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | -0.005070 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.005044 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.009726 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.010239 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.012157 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.013806 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.007963 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.009615 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.010652 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.005720 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.007817 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.009230 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.011134 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.011952 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007711 | | 2 1 3 1 | 1 55 1 2 | 96 111 | (-) 52372 | -0.004952 | | 2 1 3 1 | 4 55 1 2 | 99 111 | (-) 52375 | 0.005642 | | 2 1 3 1 | 11 35 1 3 | 106 147 | (-) 56918 | 0.004965 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.007257 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.008305 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.008270 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.009613 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006760 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008102 | | 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | -0.005753 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.005785 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.006182 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.005657 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.005192 | | 2 1 3 1 | 19 51 1 4 | 114 219 | (-) 65998 | -0.005731 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.008431 | | 2 1 3 1 | 4 52 1 4 | 99 220 | (-) 66109 | 0.005428 | | 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | -0.005067 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006475 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.009853 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.011337 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.013822 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.015062 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.009773 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.007329 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.008027 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.009588 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.006552 | | 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | -0.005750 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.009664 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.009900 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.005011 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.005829 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.005782 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.006153 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198536 Printed all double excitations greater than 0.004831 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 : -107.2161256167917713 Iter. 1: Coupled cluster CC3 energy : -107.2263072988763781 Iter. 2: Coupled cluster CC3 energy : -107.2258318962195460 Iter. 3: Coupled cluster CC3 energy : -107.2259289277586021 Iter. 4: Coupled cluster CC3 energy : -107.2259847475384902 Iter. 5: Coupled cluster CC3 energy : -107.2259876995964447 Iter. 6: Coupled cluster CC3 energy : -107.2259830384964232 Iter. 7: Coupled cluster CC3 energy : -107.2259836272273787 Iter. 8: Coupled cluster CC3 energy : -107.2259840902623580 Iter. 9: Coupled cluster CC3 energy : -107.2259838883390444 Iter. 10: Coupled cluster CC3 energy : -107.2259839513140918 Iter. 11: Coupled cluster CC3 energy : -107.2259839545307472 CC3 energy converged to within 0.10D-07 is -107.225983954531 Final 2-norm of the CC vector function: 9.99835109D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8440028645 Total RSTAR energy: -107.2161256168 Total CC3 energy: -107.2259839545 +--------------------------------------------+ ! 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= 0.397506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2755495707 7.4980852378 2 0.3592123758 9.7746659705 3 0.3944240604 10.7328246481 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.950434383810048 @@ 1 2 -106.866771578742757 @@ 1 3 -106.831559894171775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7581 % Double Excitation Contribution : 8.2419 % ||T1||/||T2|| : 3.3366 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 | | 0.730786 | | 1 1 | 3 4 | 171 | | -0.510067 | | 1 1 | 6 4 | 174 | | -0.216904 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.058563 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.058563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9209 Printed all single excitations greater than 0.191581 Printed all double excitations greater than 0.057417 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0623 % Double Excitation Contribution : 7.9377 % ||T1||/||T2|| : 3.4056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.795616 | | 1 1 | 4 4 | 172 | | -0.386602 | | 1 1 | 7 4 | 175 | | -0.218656 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.064024 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.061142 | | 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | 0.056935 | | 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | -0.059928 | | 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | 0.056935 | | 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | -0.059928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9229 Printed all single excitations greater than 0.191898 Printed all double excitations greater than 0.056348 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9055 % Double Excitation Contribution : 8.0945 % ||T1||/||T2|| : 3.3696 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 | | 0.590426 | | 1 1 | 3 4 | 171 | | 0.650992 | | 1 1 | 6 4 | 174 | | 0.268505 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 7 4 3 | 171 119 | 14654 | -0.011488 | | 1 1 1 1 | 1 8 4 3 | 169 120 | 14316 | -0.015579 | | 1 1 1 1 | 3 8 4 3 | 171 120 | 14655 | -0.017232 | | 1 1 1 1 | 1 14 4 3 | 169 126 | 14322 | 0.017526 | | 1 1 1 1 | 3 14 4 3 | 171 126 | 14661 | 0.019471 | | 1 1 1 1 | 1 24 4 3 | 169 136 | 14332 | 0.014238 | | 1 1 1 1 | 3 24 4 3 | 171 136 | 14671 | 0.015494 | | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.011922 | | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.015654 | | 1 1 1 1 | 6 1 4 4 | 174 169 | 15220 | -0.019812 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.042406 | | 1 1 1 1 | 9 1 4 4 | 177 169 | 15745 | -0.013729 | | 1 1 1 1 | 10 1 4 4 | 178 169 | 15922 | -0.013588 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.045360 | | 1 1 1 1 | 16 1 4 4 | 184 169 | 17005 | -0.033427 | | 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | 0.015799 | | 1 1 1 1 | 21 1 4 4 | 189 169 | 17935 | -0.022300 | | 1 1 1 1 | 24 1 4 4 | 192 169 | 18505 | 0.013059 | | 1 1 1 1 | 30 1 4 4 | 198 169 | 19672 | -0.017171 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.015089 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.011403 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.048403 | | 1 1 1 1 | 9 3 4 4 | 177 171 | 15747 | -0.011574 | | 1 1 1 1 | 10 3 4 4 | 178 171 | 15924 | -0.012250 | | 1 1 1 1 | 13 3 4 4 | 181 171 | 16461 | -0.048399 | | 1 1 1 1 | 16 3 4 4 | 184 171 | 17007 | -0.035655 | | 1 1 1 1 | 18 3 4 4 | 186 171 | 17376 | 0.014854 | | 1 1 1 1 | 21 3 4 4 | 189 171 | 17937 | -0.025545 | | 1 1 1 1 | 24 3 4 4 | 192 171 | 18507 | 0.013396 | | 1 1 1 1 | 25 3 4 4 | 193 171 | 18699 | -0.011752 | | 1 1 1 1 | 30 3 4 4 | 198 171 | 19674 | -0.018646 | | 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | -0.014943 | | 1 1 1 1 | 13 6 4 4 | 181 174 | 16464 | -0.018676 | | 1 1 1 1 | 16 6 4 4 | 184 174 | 17010 | -0.014206 | | 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.024967 | | 2 1 2 1 | 2 1 1 4 | 226 169 | 25594 | 0.041368 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.041427 | | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.045639 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.045665 | | 2 1 2 1 | 8 1 1 4 | 232 169 | 26965 | -0.024722 | | 2 1 2 1 | 10 1 1 4 | 234 169 | 27430 | 0.025812 | | 2 1 2 1 | 13 1 1 4 | 237 169 | 28135 | -0.016239 | | 2 1 2 1 | 15 1 1 4 | 239 169 | 28610 | 0.015666 | | 2 1 2 1 | 1 3 1 4 | 225 171 | 25371 | -0.022202 | | 2 1 2 1 | 2 3 1 4 | 226 171 | 25596 | 0.041768 | | 2 1 2 1 | 3 3 1 4 | 227 171 | 25822 | 0.041912 | | 2 1 2 1 | 4 3 1 4 | 228 171 | 26049 | 0.049758 | | 2 1 2 1 | 7 3 1 4 | 231 171 | 26736 | -0.047535 | | 2 1 2 1 | 8 3 1 4 | 232 171 | 26967 | -0.029464 | | 2 1 2 1 | 10 3 1 4 | 234 171 | 27432 | 0.028505 | | 2 1 2 1 | 13 3 1 4 | 237 171 | 28137 | -0.018014 | | 2 1 2 1 | 15 3 1 4 | 239 171 | 28612 | 0.017615 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.011582 | | 2 1 2 1 | 2 6 1 4 | 226 174 | 25599 | 0.018369 | | 2 1 2 1 | 3 6 1 4 | 227 174 | 25825 | 0.016399 | | 2 1 2 1 | 4 6 1 4 | 228 174 | 26052 | 0.021362 | | 2 1 2 1 | 7 6 1 4 | 231 174 | 26739 | -0.018127 | | 2 1 2 1 | 8 6 1 4 | 232 174 | 26970 | -0.013597 | | 2 1 2 1 | 10 6 1 4 | 234 174 | 27435 | 0.011713 | | 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.024933 | | 3 1 3 1 | 2 1 1 4 | 257 169 | 33065 | 0.041346 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.041422 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.045632 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.045665 | | 3 1 3 1 | 8 1 1 4 | 263 169 | 34622 | -0.024721 | | 3 1 3 1 | 10 1 1 4 | 265 169 | 35149 | 0.025812 | | 3 1 3 1 | 13 1 1 4 | 268 169 | 35947 | -0.016239 | | 3 1 3 1 | 15 1 1 4 | 270 169 | 36484 | 0.015666 | | 3 1 3 1 | 1 3 1 4 | 256 171 | 32811 | -0.022232 | | 3 1 3 1 | 2 3 1 4 | 257 171 | 33067 | 0.041788 | | 3 1 3 1 | 3 3 1 4 | 258 171 | 33324 | 0.041916 | | 3 1 3 1 | 4 3 1 4 | 259 171 | 33582 | 0.049765 | | 3 1 3 1 | 7 3 1 4 | 262 171 | 34362 | -0.047535 | | 3 1 3 1 | 8 3 1 4 | 263 171 | 34624 | -0.029465 | | 3 1 3 1 | 10 3 1 4 | 265 171 | 35151 | 0.028504 | | 3 1 3 1 | 13 3 1 4 | 268 171 | 35949 | -0.018014 | | 3 1 3 1 | 15 3 1 4 | 270 171 | 36486 | 0.017615 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.011548 | | 3 1 3 1 | 2 6 1 4 | 257 174 | 33070 | 0.018350 | | 3 1 3 1 | 3 6 1 4 | 258 174 | 33327 | 0.016389 | | 3 1 3 1 | 4 6 1 4 | 259 174 | 33585 | 0.021358 | | 3 1 3 1 | 7 6 1 4 | 262 174 | 34365 | -0.018125 | | 3 1 3 1 | 8 6 1 4 | 263 174 | 34627 | -0.013598 | | 3 1 3 1 | 10 6 1 4 | 265 174 | 35154 | 0.011713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.191735 Printed all double excitations greater than 0.011380 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= 0.394424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275556 7.498249 2 0.359217 9.774797 3 0.394430 10.732981 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.831554161820165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7670 % Double Excitation Contribution : 8.2330 % ||T1||/||T2|| : 3.3386 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 | | 0.730816 | | 1 1 | 3 4 | 171 | | -0.510097 | | 1 1 | 6 4 | 174 | | -0.216907 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.058519 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.058519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9210 Printed all single excitations greater than 0.191590 Printed all double excitations greater than 0.057387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0704 % Double Excitation Contribution : 7.9296 % ||T1||/||T2|| : 3.4075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.795656 | | 1 1 | 4 4 | 172 | | -0.386610 | | 1 1 | 7 4 | 175 | | -0.218653 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.063971 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.061112 | | 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | 0.056895 | | 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | -0.059900 | | 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | 0.056895 | | 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | -0.059900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9229 Printed all single excitations greater than 0.191907 Printed all double excitations greater than 0.056319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9144 % Double Excitation Contribution : 8.0856 % ||T1||/||T2|| : 3.3716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.590467 | | 1 1 | 3 4 | 171 | | 0.651018 | | 1 1 | 6 4 | 174 | | 0.268518 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 7 4 3 | 171 119 | 14654 | -0.011483 | | 1 1 1 1 | 1 8 4 3 | 169 120 | 14316 | -0.015574 | | 1 1 1 1 | 3 8 4 3 | 171 120 | 14655 | -0.017226 | | 1 1 1 1 | 1 14 4 3 | 169 126 | 14322 | 0.017521 | | 1 1 1 1 | 3 14 4 3 | 171 126 | 14661 | 0.019467 | | 1 1 1 1 | 1 24 4 3 | 169 136 | 14332 | 0.014236 | | 1 1 1 1 | 3 24 4 3 | 171 136 | 14671 | 0.015492 | | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.011905 | | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.015635 | | 1 1 1 1 | 6 1 4 4 | 174 169 | 15220 | -0.019792 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.042366 | | 1 1 1 1 | 9 1 4 4 | 177 169 | 15745 | -0.013718 | | 1 1 1 1 | 10 1 4 4 | 178 169 | 15922 | -0.013580 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.045335 | | 1 1 1 1 | 16 1 4 4 | 184 169 | 17005 | -0.033416 | | 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | 0.015796 | | 1 1 1 1 | 21 1 4 4 | 189 169 | 17935 | -0.022294 | | 1 1 1 1 | 24 1 4 4 | 192 169 | 18505 | 0.013057 | | 1 1 1 1 | 30 1 4 4 | 198 169 | 19672 | -0.017170 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.015071 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.011389 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.048361 | | 1 1 1 1 | 9 3 4 4 | 177 171 | 15747 | -0.011566 | | 1 1 1 1 | 10 3 4 4 | 178 171 | 15924 | -0.012243 | | 1 1 1 1 | 13 3 4 4 | 181 171 | 16461 | -0.048374 | | 1 1 1 1 | 16 3 4 4 | 184 171 | 17007 | -0.035645 | | 1 1 1 1 | 18 3 4 4 | 186 171 | 17376 | 0.014851 | | 1 1 1 1 | 21 3 4 4 | 189 171 | 17937 | -0.025538 | | 1 1 1 1 | 24 3 4 4 | 192 171 | 18507 | 0.013395 | | 1 1 1 1 | 25 3 4 4 | 193 171 | 18699 | -0.011749 | | 1 1 1 1 | 30 3 4 4 | 198 171 | 19674 | -0.018645 | | 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | -0.014932 | | 1 1 1 1 | 13 6 4 4 | 181 174 | 16464 | -0.018669 | | 1 1 1 1 | 16 6 4 4 | 184 174 | 17010 | -0.014203 | | 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.024937 | | 2 1 2 1 | 2 1 1 4 | 226 169 | 25594 | 0.041324 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.041390 | | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.045604 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.045642 | | 2 1 2 1 | 8 1 1 4 | 232 169 | 26965 | -0.024711 | | 2 1 2 1 | 10 1 1 4 | 234 169 | 27430 | 0.025806 | | 2 1 2 1 | 13 1 1 4 | 237 169 | 28135 | -0.016237 | | 2 1 2 1 | 15 1 1 4 | 239 169 | 28610 | 0.015664 | | 2 1 2 1 | 1 3 1 4 | 225 171 | 25371 | -0.022179 | | 2 1 2 1 | 2 3 1 4 | 226 171 | 25596 | 0.041729 | | 2 1 2 1 | 3 3 1 4 | 227 171 | 25822 | 0.041877 | | 2 1 2 1 | 4 3 1 4 | 228 171 | 26049 | 0.049723 | | 2 1 2 1 | 7 3 1 4 | 231 171 | 26736 | -0.047513 | | 2 1 2 1 | 8 3 1 4 | 232 171 | 26967 | -0.029451 | | 2 1 2 1 | 10 3 1 4 | 234 171 | 27432 | 0.028499 | | 2 1 2 1 | 13 3 1 4 | 237 171 | 28137 | -0.018012 | | 2 1 2 1 | 15 3 1 4 | 239 171 | 28612 | 0.017614 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.011573 | | 2 1 2 1 | 2 6 1 4 | 226 174 | 25599 | 0.018355 | | 2 1 2 1 | 3 6 1 4 | 227 174 | 25825 | 0.016388 | | 2 1 2 1 | 4 6 1 4 | 228 174 | 26052 | 0.021349 | | 2 1 2 1 | 7 6 1 4 | 231 174 | 26739 | -0.018120 | | 2 1 2 1 | 8 6 1 4 | 232 174 | 26970 | -0.013592 | | 2 1 2 1 | 10 6 1 4 | 234 174 | 27435 | 0.011711 | | 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.024903 | | 3 1 3 1 | 2 1 1 4 | 257 169 | 33065 | 0.041302 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.041385 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.045597 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.045642 | | 3 1 3 1 | 8 1 1 4 | 263 169 | 34622 | -0.024710 | | 3 1 3 1 | 10 1 1 4 | 265 169 | 35149 | 0.025806 | | 3 1 3 1 | 13 1 1 4 | 268 169 | 35947 | -0.016237 | | 3 1 3 1 | 15 1 1 4 | 270 169 | 36484 | 0.015664 | | 3 1 3 1 | 1 3 1 4 | 256 171 | 32811 | -0.022209 | | 3 1 3 1 | 2 3 1 4 | 257 171 | 33067 | 0.041749 | | 3 1 3 1 | 3 3 1 4 | 258 171 | 33324 | 0.041882 | | 3 1 3 1 | 4 3 1 4 | 259 171 | 33582 | 0.049730 | | 3 1 3 1 | 7 3 1 4 | 262 171 | 34362 | -0.047513 | | 3 1 3 1 | 8 3 1 4 | 263 171 | 34624 | -0.029452 | | 3 1 3 1 | 10 3 1 4 | 265 171 | 35151 | 0.028498 | | 3 1 3 1 | 13 3 1 4 | 268 171 | 35949 | -0.018011 | | 3 1 3 1 | 15 3 1 4 | 270 171 | 36486 | 0.017614 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.011538 | | 3 1 3 1 | 2 6 1 4 | 257 174 | 33070 | 0.018336 | | 3 1 3 1 | 3 6 1 4 | 258 174 | 33327 | 0.016378 | | 3 1 3 1 | 4 6 1 4 | 259 174 | 33585 | 0.021345 | | 3 1 3 1 | 7 6 1 4 | 262 174 | 34365 | -0.018118 | | 3 1 3 1 | 8 6 1 4 | 263 174 | 34627 | -0.013592 | | 3 1 3 1 | 10 6 1 4 | 265 174 | 35154 | 0.011711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.191744 Printed all double excitations greater than 0.011374 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= 0.359217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275593 7.499264 2 0.359243 9.775495 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.866741108420683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8667 % Double Excitation Contribution : 8.1333 % ||T1||/||T2|| : 3.3608 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 | | 0.731219 | | 1 1 | 3 4 | 171 | | -0.510303 | | 1 1 | 6 4 | 174 | | -0.216954 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.057990 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.057990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9213 Printed all single excitations greater than 0.191694 Printed all double excitations greater than 0.057038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1606 % Double Excitation Contribution : 7.8394 % ||T1||/||T2|| : 3.4287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.796045 | | 1 1 | 4 4 | 172 | | -0.386718 | | 1 1 | 7 4 | 175 | | -0.218702 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.063374 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.060802 | | 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | 0.056386 | | 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | -0.059589 | | 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | 0.056386 | | 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | -0.059589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9232 Printed all single excitations greater than 0.192001 Printed all double excitations greater than 0.055998 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275685 7.501772 Converged root to diff. -0.000092 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.950298902358298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0823 % Double Excitation Contribution : 7.9177 % ||T1||/||T2|| : 3.4103 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 | | 0.731944 | | 1 1 | 3 4 | 171 | | -0.510852 | | 1 1 | 6 4 | 174 | | -0.217215 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.056826 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.056826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9221 Printed all single excitations greater than 0.191919 Printed all double excitations greater than 0.056277 -------------------------- 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= 0.374079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2736855293 7.4473620902 2 0.3555256869 9.6743460638 3 0.3753527592 10.2138681447 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.952298425242503 @@ 1 2 -106.870458267592042 @@ 1 3 -106.850631195338366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8487 % Double Excitation Contribution (+/-): 1.0612 % / 2.0900 % ||T1||/||T2|| : 5.5438 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 | | 0.742902 | | 1 1 | 3 4 | 171 | | -0.523837 | | 1 1 | 6 4 | 174 | | -0.220332 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007881 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009754 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.011111 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.007834 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.008697 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007253 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.009957 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024844 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.008109 | | 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | -0.007150 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.027025 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.020130 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.007923 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.014711 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | 0.007455 | | 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.007116 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.010438 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.016402 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.018378 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.013800 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.010598 | | 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | 0.007201 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.008110 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.007360 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.012337 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.014053 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.022078 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.025396 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.021388 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.023993 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.025839 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.029872 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.022861 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.026788 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.015346 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.017908 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.013737 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.016338 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008482 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.010322 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.007752 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.010137 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008036 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.009672 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.014714 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.017793 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.013986 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.016125 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.017960 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.021414 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015056 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.018062 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.011490 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.013457 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009590 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011513 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | 0.007296 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007240 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007525 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.007553 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009598 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.012337 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.014053 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.022078 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.025396 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.021388 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.023993 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.025839 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.029872 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.022861 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.026788 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.015346 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.017908 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.013737 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.016338 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008482 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.010322 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.007752 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.010137 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008036 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.009672 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.014714 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.017793 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.013986 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.016125 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.017960 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.021414 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015056 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.018062 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.011490 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.013457 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009590 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011513 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | 0.007296 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007240 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007525 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.007553 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.196824 Printed all double excitations greater than 0.007101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0331 % Double Excitation Contribution (+/-): 1.0333 % / 1.9336 % ||T1||/||T2|| : 5.7189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.790115 | | 1 1 | 4 4 | 172 | | -0.400143 | | 1 1 | 7 4 | 175 | | -0.261760 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 3 | 176 114 | (+) 15514 | 0.006913 | | 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | -0.008182 | | 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | 0.010095 | | 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | -0.011544 | | 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | -0.009543 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.009119 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.007467 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.008116 | | 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | -0.007571 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.025802 | | 1 1 1 1 | 9 2 4 4 | 177 170 | (-) 15746 | -0.007945 | | 1 1 1 1 | 10 2 4 4 | 178 170 | (-) 15923 | -0.008595 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.029267 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | -0.022069 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.010776 | | 1 1 1 1 | 21 2 4 4 | 189 170 | (-) 17936 | -0.014695 | | 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | 0.008691 | | 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.011764 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.006993 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.012330 | | 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | 0.014026 | | 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | 0.010635 | | 1 1 1 1 | 21 4 4 4 | 189 172 | (-) 17938 | 0.007505 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.007902 | | 1 1 1 1 | 16 7 4 4 | 184 175 | (-) 17011 | 0.007052 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.007301 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.013291 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.013860 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.022872 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.024504 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.023302 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.025913 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.024935 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.027980 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.025679 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.029639 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | -0.012927 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | -0.015435 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | 0.007244 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | 0.007329 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | 0.014327 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | 0.016989 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.008820 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.010726 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | 0.007813 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | 0.010348 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.011017 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.012116 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.009734 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.012472 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | -0.012584 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | -0.014153 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | 0.011655 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | 0.014380 | | 2 1 2 1 | 8 4 1 4 | 232 172 | (+) 26968 | 0.007015 | | 2 1 2 1 | 8 4 1 4 | 232 172 | (-) 26968 | 0.008201 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (+) 27433 | -0.007034 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | -0.008498 | | 2 1 2 1 | 3 7 1 4 | 227 175 | (-) 25826 | -0.007196 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (+) 26740 | 0.007589 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | 0.009220 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.007301 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.013291 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.013860 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.022872 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.024504 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.023302 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.025913 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.024935 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.027980 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.025679 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.029639 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | -0.012927 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | -0.015435 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | 0.007244 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | 0.007329 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | 0.014327 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | 0.016989 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.008820 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.010726 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | 0.007813 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | 0.010348 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.011017 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.012116 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.009734 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.012472 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | -0.012584 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | -0.014153 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | 0.011655 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | 0.014380 | | 3 1 3 1 | 8 4 1 4 | 263 172 | (+) 34625 | 0.007015 | | 3 1 3 1 | 8 4 1 4 | 263 172 | (-) 34625 | 0.008201 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (+) 35152 | -0.007034 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | -0.008498 | | 3 1 3 1 | 3 7 1 4 | 258 175 | (-) 33328 | -0.007196 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (+) 34366 | 0.007589 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | 0.009220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.197011 Printed all double excitations greater than 0.006890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8298 % Double Excitation Contribution (+/-): 0.8798 % / 1.2904 % ||T1||/||T2|| : 6.7140 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 | | -0.503655 | | 2 2 | 2 1 | 226 | | 0.393935 | | 3 3 | 1 1 | 256 | | -0.503677 | | 3 3 | 2 1 | 257 | | 0.393951 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.006635 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.006222 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.013558 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.014963 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.009329 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.010486 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.012986 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.014217 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | -0.009385 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | 0.010050 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009418 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010603 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006843 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007581 | | 2 1 2 1 | 1 21 1 4 | 225 189 | (+) 25389 | 0.006097 | | 2 1 2 1 | 1 21 1 4 | 225 189 | (-) 25389 | -0.006770 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.006635 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.006222 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.013559 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.014964 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.009329 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.010487 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.012987 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.014217 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | -0.009385 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | 0.010051 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.009419 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.010603 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006844 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007581 | | 3 1 3 1 | 1 21 1 4 | 256 189 | (+) 32829 | 0.006097 | | 3 1 3 1 | 1 21 1 4 | 256 189 | (-) 32829 | -0.006771 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.009856 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.014307 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.017594 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.019515 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.011829 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012665 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.007897 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007075 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.007495 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.010772 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.013689 | | 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | -0.009115 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009603 | | 2 2 2 2 | 13 2 1 1 | 237 226 | (-) 28192 | -0.006090 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | 0.015746 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.019529 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.008772 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.016021 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.012636 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.017669 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.015089 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.015376 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.016378 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | 0.008991 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | 0.009547 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008609 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010002 | | 3 2 3 2 | 13 1 1 1 | 268 225 | (-) 36003 | 0.006179 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.019529 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.008773 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | 0.020744 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.013483 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.006543 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.016214 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.009205 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.011293 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.011281 | | 3 2 3 2 | 8 2 1 1 | 263 226 | (+) 34679 | -0.008177 | | 3 2 3 2 | 8 2 1 1 | 263 226 | (-) 34679 | -0.007445 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006616 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007524 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.016021 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.012637 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.013483 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.006543 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | 0.008398 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.007331 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.017670 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.015090 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.016214 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.009206 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.007331 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | 0.010178 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.015377 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.016378 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.011293 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.011281 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | 0.008991 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | -0.009548 | | 3 2 3 2 | 2 8 1 1 | 257 232 | (+) 33128 | -0.008177 | | 3 2 3 2 | 2 8 1 1 | 257 232 | (-) 33128 | 0.007445 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008609 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.010003 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.006616 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007524 | | 3 2 3 2 | 1 13 1 1 | 256 237 | (-) 32877 | -0.006179 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.009857 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.014307 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.017595 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.019516 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | 0.011830 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.012666 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.007897 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007076 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.007496 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.010772 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.013689 | | 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | -0.009115 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.009603 | | 3 3 3 3 | 13 2 1 1 | 268 257 | (-) 36035 | -0.006091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9125 Printed all single excitations greater than 0.197818 Printed all double excitations greater than 0.005893 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= 0.375353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273700 7.447765 2 0.355540 9.674726 3 0.375363 10.214134 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.850621442571708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8487 % Double Excitation Contribution (+/-): 1.0612 % / 2.0900 % ||T1||/||T2|| : 5.5438 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 | | 0.742901 | | 1 1 | 3 4 | 171 | | -0.523836 | | 1 1 | 6 4 | 174 | | -0.220331 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007881 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009754 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.011111 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.007834 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.008697 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007253 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.009957 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024844 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.008109 | | 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | -0.007150 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.027025 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.020130 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.007923 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.014711 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | 0.007455 | | 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.007116 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.010438 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.016402 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.018378 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.013800 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.010598 | | 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | 0.007201 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.008110 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.007360 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.012337 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.014053 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.022078 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.025396 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.021388 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.023993 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.025839 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.029871 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.022861 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.026788 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.015346 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.017908 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.013737 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.016338 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008482 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.010322 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.007752 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.010137 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008036 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.009671 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.014714 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.017792 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.013986 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.016125 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.017960 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.021414 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015056 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.018062 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.011490 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.013457 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009590 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011513 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | 0.007296 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007240 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007525 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.007553 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009598 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.012337 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.014053 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.022078 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.025396 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.021388 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.023993 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.025839 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.029871 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.022861 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.026788 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.015346 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.017908 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.013737 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.016338 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008482 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.010322 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.007752 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.010137 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008036 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.009671 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.014714 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.017792 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.013986 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.016125 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.017960 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.021414 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015056 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.018062 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.011490 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.013457 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009590 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011513 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | 0.007296 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007240 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007525 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.007553 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.196824 Printed all double excitations greater than 0.007101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0331 % Double Excitation Contribution (+/-): 1.0333 % / 1.9336 % ||T1||/||T2|| : 5.7189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.790111 | | 1 1 | 4 4 | 172 | | -0.400141 | | 1 1 | 7 4 | 175 | | -0.261758 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 3 | 176 114 | (+) 15514 | 0.006913 | | 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | -0.008182 | | 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | 0.010095 | | 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | -0.011544 | | 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | -0.009543 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.009119 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.007467 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.008116 | | 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | -0.007571 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.025802 | | 1 1 1 1 | 9 2 4 4 | 177 170 | (-) 15746 | -0.007945 | | 1 1 1 1 | 10 2 4 4 | 178 170 | (-) 15923 | -0.008595 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.029267 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | -0.022069 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.010776 | | 1 1 1 1 | 21 2 4 4 | 189 170 | (-) 17936 | -0.014695 | | 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | 0.008691 | | 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.011764 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.006993 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.012330 | | 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | 0.014026 | | 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | 0.010635 | | 1 1 1 1 | 21 4 4 4 | 189 172 | (-) 17938 | 0.007505 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.007902 | | 1 1 1 1 | 16 7 4 4 | 184 175 | (-) 17011 | 0.007052 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.007302 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.013291 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.013860 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.022872 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.024504 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.023302 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.025913 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.024935 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.027979 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.025679 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.029639 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | -0.012927 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | -0.015435 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | 0.007244 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | 0.007329 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | 0.014327 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | 0.016989 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.008820 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.010726 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | 0.007813 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | 0.010348 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.011017 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.012116 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.009734 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.012472 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | -0.012584 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | -0.014153 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | 0.011655 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | 0.014380 | | 2 1 2 1 | 8 4 1 4 | 232 172 | (+) 26968 | 0.007015 | | 2 1 2 1 | 8 4 1 4 | 232 172 | (-) 26968 | 0.008201 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (+) 27433 | -0.007034 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | -0.008498 | | 2 1 2 1 | 3 7 1 4 | 227 175 | (-) 25826 | -0.007196 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (+) 26740 | 0.007589 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | 0.009220 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.007302 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.013291 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.013860 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.022872 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.024504 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.023302 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.025913 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.024935 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.027979 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.025679 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.029639 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | -0.012927 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | -0.015435 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | 0.007244 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | 0.007329 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | 0.014327 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | 0.016989 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.008820 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.010726 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | 0.007813 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | 0.010348 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.011017 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.012116 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.009734 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.012472 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | -0.012584 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | -0.014153 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | 0.011655 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | 0.014380 | | 3 1 3 1 | 8 4 1 4 | 263 172 | (+) 34625 | 0.007015 | | 3 1 3 1 | 8 4 1 4 | 263 172 | (-) 34625 | 0.008201 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (+) 35152 | -0.007034 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | -0.008498 | | 3 1 3 1 | 3 7 1 4 | 258 175 | (-) 33328 | -0.007196 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (+) 34366 | 0.007589 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | 0.009220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.197011 Printed all double excitations greater than 0.006890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8298 % Double Excitation Contribution (+/-): 0.8798 % / 1.2904 % ||T1||/||T2|| : 6.7140 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 | | -0.503654 | | 2 2 | 2 1 | 226 | | 0.393934 | | 3 3 | 1 1 | 256 | | -0.503676 | | 3 3 | 2 1 | 257 | | 0.393951 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.006635 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.006222 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.013558 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.014963 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.009329 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.010486 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.012986 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.014217 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | -0.009385 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | 0.010050 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009418 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010603 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006843 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007581 | | 2 1 2 1 | 1 21 1 4 | 225 189 | (+) 25389 | 0.006097 | | 2 1 2 1 | 1 21 1 4 | 225 189 | (-) 25389 | -0.006770 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.006635 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.006222 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.013559 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.014964 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.009329 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.010487 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.012987 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.014217 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | -0.009385 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | 0.010051 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.009419 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.010603 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006844 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007581 | | 3 1 3 1 | 1 21 1 4 | 256 189 | (+) 32829 | 0.006097 | | 3 1 3 1 | 1 21 1 4 | 256 189 | (-) 32829 | -0.006771 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.009856 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.014307 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.017594 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.019515 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.011829 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012665 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.007897 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007075 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.007495 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.010772 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.013689 | | 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | -0.009115 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009603 | | 2 2 2 2 | 13 2 1 1 | 237 226 | (-) 28192 | -0.006090 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | 0.015746 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.019529 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.008772 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.016021 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.012636 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.017669 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.015089 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.015376 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.016378 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | 0.008991 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | 0.009547 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008609 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010002 | | 3 2 3 2 | 13 1 1 1 | 268 225 | (-) 36003 | 0.006179 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.019529 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.008773 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | 0.020744 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.013483 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.006543 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.016213 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.009205 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.011293 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.011281 | | 3 2 3 2 | 8 2 1 1 | 263 226 | (+) 34679 | -0.008177 | | 3 2 3 2 | 8 2 1 1 | 263 226 | (-) 34679 | -0.007445 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006616 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007524 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.016021 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.012637 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.013483 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.006543 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | 0.008398 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.007331 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.017670 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.015090 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.016214 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.009205 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.007331 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | 0.010178 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.015377 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.016378 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.011293 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.011281 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | 0.008991 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | -0.009548 | | 3 2 3 2 | 2 8 1 1 | 257 232 | (+) 33128 | -0.008177 | | 3 2 3 2 | 2 8 1 1 | 257 232 | (-) 33128 | 0.007445 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008609 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.010003 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.006616 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007524 | | 3 2 3 2 | 1 13 1 1 | 256 237 | (-) 32877 | -0.006179 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.009857 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.014307 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.017595 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.019516 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | 0.011830 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.012666 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.007897 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007076 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.007496 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.010772 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.013689 | | 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | -0.009115 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.009603 | | 3 3 3 3 | 13 2 1 1 | 268 257 | (-) 36035 | -0.006091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9125 Printed all single excitations greater than 0.197818 Printed all double excitations greater than 0.005893 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= 0.355540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273699 7.447735 2 0.355528 9.674398 Converged root to diff. 0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.870456372985331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8716 % Double Excitation Contribution (+/-): 1.0520 % / 2.0763 % ||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 | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.742976 | | 1 1 | 3 4 | 171 | | -0.523878 | | 1 1 | 6 4 | 174 | | -0.220303 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007874 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009738 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.011103 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.007828 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.008700 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007196 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.009896 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024703 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.008076 | | 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | -0.007123 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.026941 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.020097 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.007913 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.014696 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | 0.007452 | | 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.007112 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.010444 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.016312 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.018323 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.013778 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.010588 | | 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | 0.007204 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.008066 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.007336 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.012229 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.013945 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.021910 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.025228 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.021247 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.023855 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.025696 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.029728 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.022780 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.026707 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.015297 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.017857 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.013720 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.016321 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008478 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.010318 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.007753 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.010137 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.007970 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.009602 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.014609 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.017684 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.013898 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.016037 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.017867 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.021320 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015004 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.018009 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.011456 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.013422 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009578 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011501 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | 0.007292 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007240 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007483 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.007516 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009561 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.012229 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.013945 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.021910 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.025228 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.021247 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.023855 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.025696 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.029728 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.022780 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.026707 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.015297 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.017857 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.013720 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.016321 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008478 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.010318 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.007753 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.010137 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.007970 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.009602 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.014609 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.017684 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.013898 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.016037 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.017867 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.021320 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015004 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.018009 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.011456 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.013422 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009578 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011501 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | 0.007292 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007240 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007483 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.007516 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.196847 Printed all double excitations greater than 0.007075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0533 % Double Excitation Contribution (+/-): 1.0250 % / 1.9218 % ||T1||/||T2|| : 5.7390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.790177 | | 1 1 | 4 4 | 172 | | -0.400148 | | 1 1 | 7 4 | 175 | | -0.261741 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 3 | 176 114 | (+) 15514 | 0.006899 | | 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | -0.008175 | | 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | 0.010079 | | 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | -0.011535 | | 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | -0.009545 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.009045 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.007424 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.008054 | | 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | -0.007537 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.025669 | | 1 1 1 1 | 9 2 4 4 | 177 170 | (-) 15746 | -0.007918 | | 1 1 1 1 | 10 2 4 4 | 178 170 | (-) 15923 | -0.008568 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.029182 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | -0.022035 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.010763 | | 1 1 1 1 | 21 2 4 4 | 189 170 | (-) 17936 | -0.014681 | | 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | 0.008687 | | 1 1 1 1 | 30 2 4 4 | 198 170 | (-) 19673 | -0.011771 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.006955 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.012267 | | 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | 0.013987 | | 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | 0.010619 | | 1 1 1 1 | 21 4 4 4 | 189 172 | (-) 17938 | 0.007497 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.007883 | | 1 1 1 1 | 16 7 4 4 | 184 175 | (-) 17011 | 0.007041 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.007269 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.013184 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.013760 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.022711 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.024348 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.023163 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.025776 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.024804 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.027848 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.025596 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.029554 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | -0.012888 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | -0.015393 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | 0.007233 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | 0.007319 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | 0.014312 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | 0.016972 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.008816 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.010721 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | 0.007815 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | 0.010348 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.010949 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.012049 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.009678 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.012411 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | -0.012526 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | -0.014094 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | 0.011620 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | 0.014342 | | 2 1 2 1 | 8 4 1 4 | 232 172 | (+) 26968 | 0.006995 | | 2 1 2 1 | 8 4 1 4 | 232 172 | (-) 26968 | 0.008180 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (+) 27433 | -0.007026 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | -0.008488 | | 2 1 2 1 | 3 7 1 4 | 227 175 | (-) 25826 | -0.007169 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (+) 26740 | 0.007571 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | 0.009200 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.007269 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.013184 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.013760 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.022711 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.024348 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.023163 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.025776 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.024804 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.027848 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.025596 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.029554 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | -0.012888 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | -0.015393 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | 0.007233 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | 0.007319 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | 0.014312 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | 0.016972 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.008816 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.010721 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | 0.007815 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | 0.010348 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.010949 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.012049 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.009678 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.012411 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | -0.012526 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | -0.014094 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | 0.011620 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | 0.014342 | | 3 1 3 1 | 8 4 1 4 | 263 172 | (+) 34625 | 0.006995 | | 3 1 3 1 | 8 4 1 4 | 263 172 | (-) 34625 | 0.008180 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (+) 35152 | -0.007026 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | -0.008488 | | 3 1 3 1 | 3 7 1 4 | 258 175 | (-) 33328 | -0.007169 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (+) 34366 | 0.007571 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | 0.009200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.197031 Printed all double excitations greater than 0.006866 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273762 7.449445 Converged root to diff. -0.000063 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.952221874912098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9653 % Double Excitation Contribution (+/-): 1.0137 % / 2.0210 % ||T1||/||T2|| : 5.6526 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 | | 0.743244 | | 1 1 | 3 4 | 171 | | -0.524117 | | 1 1 | 6 4 | 174 | | -0.220383 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007842 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009673 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.011066 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.007803 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.008705 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.009657 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024132 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.007949 | | 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | -0.007017 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.026595 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.019959 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.007875 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.014635 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | 0.007434 | | 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.007099 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.010470 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.015947 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.018099 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.013689 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.010545 | | 1 1 1 1 | 30 3 4 4 | 198 171 | (-) 19674 | 0.007221 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.007891 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.007251 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.011779 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.013513 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.021214 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.024555 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.020673 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.023300 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.025098 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.029146 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.022443 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.026374 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.015079 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.017643 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.013639 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.016243 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008453 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.010294 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.007748 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.010128 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.007679 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.009320 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.014158 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.017244 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.013530 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.015680 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.017475 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.020939 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.014790 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.017798 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.011306 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.013276 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009524 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011450 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | 0.007276 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007233 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007310 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.007357 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009413 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.011779 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.013513 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.021214 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.024555 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.020673 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.023300 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.025098 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.029146 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.022443 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.026374 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.015079 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.017643 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.013639 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.016243 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008453 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.010294 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.007748 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.010128 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.007679 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.009320 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.014158 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.017244 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.013530 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.015680 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.017475 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.020939 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.014790 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.017798 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.011306 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.013276 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009524 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011450 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | 0.007276 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007233 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007310 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.007357 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.196942 Printed all double excitations greater than 0.006968 ******************************************************************************* -------------------------- 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= 0.397122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3139981738 8.5443249485 2 0.3484355126 9.4814126063 3 0.3966724018 10.7940051313 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.911985780730461 @@ 2 2 -106.877548441911884 @@ 2 3 -106.829311552713889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3829 % Double Excitation Contribution : 7.6171 % ||T1||/||T2|| : 3.4826 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 | | 0.737432 | | 1 2 | 3 1 | 127 | | -0.505624 | | 1 2 | 6 1 | 130 | | -0.209025 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.064292 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.059016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9224 Printed all single excitations greater than 0.192232 Printed all double excitations greater than 0.055198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2090 % Double Excitation Contribution : 7.7910 % ||T1||/||T2|| : 3.4402 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 | | 0.751415 | | 2 1 | 2 4 | 95 | | -0.516137 | | 2 1 | 3 4 | 96 | | -0.204632 | | 2 1 | 4 4 | 97 | | -0.200755 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.056519 | | 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.057516 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.055979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.192051 Printed all double excitations greater than 0.055825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7941 % Double Excitation Contribution : 7.2059 % ||T1||/||T2|| : 3.5885 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 | | 0.797033 | | 1 2 | 4 1 | 128 | | -0.391206 | | 1 2 | 7 1 | 131 | | -0.218607 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.056728 | | 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | 0.061822 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.065896 | | 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.055516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9223 Printed all single excitations greater than 0.192659 Printed all double excitations greater than 0.053688 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= 0.396672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313997 8.544301 2 0.348434 9.481384 3 0.396671 10.793975 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.829312645285484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3829 % Double Excitation Contribution : 7.6171 % ||T1||/||T2|| : 3.4826 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 | | 0.737432 | | 1 2 | 3 1 | 127 | | -0.505624 | | 1 2 | 6 1 | 130 | | -0.209025 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.064292 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.059016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9224 Printed all single excitations greater than 0.192232 Printed all double excitations greater than 0.055198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2090 % Double Excitation Contribution : 7.7910 % ||T1||/||T2|| : 3.4402 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 | | 0.751415 | | 2 1 | 2 4 | 95 | | -0.516137 | | 2 1 | 3 4 | 96 | | -0.204632 | | 2 1 | 4 4 | 97 | | -0.200755 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.056519 | | 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.057516 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.055979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.192051 Printed all double excitations greater than 0.055825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7941 % Double Excitation Contribution : 7.2059 % ||T1||/||T2|| : 3.5885 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 | | 0.797033 | | 1 2 | 4 1 | 128 | | -0.391206 | | 1 2 | 7 1 | 131 | | -0.218607 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.056728 | | 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | 0.061822 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.065896 | | 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.055516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9223 Printed all single excitations greater than 0.192659 Printed all double excitations greater than 0.053688 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= 0.348434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313993 8.544187 2 0.348466 9.482251 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.877517639657967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4835 % Double Excitation Contribution : 7.5165 % ||T1||/||T2|| : 3.5077 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 | | 0.737876 | | 1 2 | 3 1 | 127 | | -0.505881 | | 1 2 | 6 1 | 130 | | -0.209097 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.063793 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.058724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9228 Printed all single excitations greater than 0.192337 Printed all double excitations greater than 0.054833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3248 % Double Excitation Contribution : 7.6752 % ||T1||/||T2|| : 3.4683 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 | | 0.752004 | | 2 1 | 2 4 | 95 | | -0.516360 | | 2 1 | 3 4 | 96 | | -0.204729 | | 2 1 | 4 4 | 97 | | -0.200756 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.055852 | | 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.056861 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.055590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.192172 Printed all double excitations greater than 0.055408 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313991 8.544131 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.911992917580918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5507 % Double Excitation Contribution : 7.4493 % ||T1||/||T2|| : 3.5248 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 | | 0.738152 | | 1 2 | 3 1 | 127 | | -0.506052 | | 1 2 | 6 1 | 130 | | -0.209156 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.063458 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.058526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9231 Printed all single excitations greater than 0.192407 Printed all double excitations greater than 0.054587 ******************************************************************************* -------------------------- 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= 0.394443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3113198743 8.4714447113 2 0.3466753902 9.4335172387 3 0.3943519305 10.7308618951 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.914664080249182 @@ 2 2 -106.879308564338601 @@ 2 3 -106.831632024020095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4083 % Double Excitation Contribution (+/-): 0.7208 % / 1.8709 % ||T1||/||T2|| : 6.1306 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 | | 0.743705 | | 1 2 | 3 1 | 127 | | -0.517650 | | 1 2 | 6 1 | 130 | | -0.215357 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.008968 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.010203 | | 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | -0.006932 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.013562 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.024854 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.024937 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.030718 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.029154 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | 0.019694 | | 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.007796 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.019100 | | 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.011846 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | -0.010669 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | -0.008281 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.011431 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.013024 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.020545 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.023534 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.019922 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.022401 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.024216 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.027844 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.021402 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.024762 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | -0.014414 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | 0.016792 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.012853 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.015391 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.007844 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.009453 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | 0.007196 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | -0.008573 | | 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | 0.006599 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.007156 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007124 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.008966 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.016694 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.016524 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.021224 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.019426 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | -0.014296 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013221 | | 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | -0.008235 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007505 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.007325 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.008854 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.013516 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.016318 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.012794 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.014842 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.016676 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.019801 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.013850 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.016442 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | 0.010750 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | -0.012573 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008870 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010735 | | 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | -0.006618 | | 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007070 | | 2 1 1 1 | 14 22 3 4 | 76 190 | (-) 37120 | 0.006465 | | 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.008825 | | 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.007285 | | 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | -0.006752 | | 2 1 1 1 | 14 22 4 4 | 107 190 | (-) 37151 | 0.006970 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (+) 37153 | -0.006922 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.008979 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.018870 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.011899 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.018698 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.012312 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.007774 | | 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | -0.007393 | | 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.006692 | | 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.007176 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.021777 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.021062 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.015706 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.006529 | | 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | 0.010766 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.014211 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.014028 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.010552 | | 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | -0.007796 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.007061 | | 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.013620 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.009053 | | 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | 0.008050 | | 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | 0.009595 | | 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | -0.006965 | | 2 2 1 2 | 23 1 1 1 | 23 225 | (+) 43927 | 0.006676 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.007393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.197391 Printed all double excitations greater than 0.006440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1219 % Double Excitation Contribution (+/-): 0.9106 % / 1.9675 % ||T1||/||T2|| : 5.8090 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 | | 0.757674 | | 2 1 | 2 4 | 95 | | -0.537191 | | 2 1 | 3 4 | 96 | | -0.218669 | | 2 1 | 4 4 | 97 | | -0.219110 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007033 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009877 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007954 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.011150 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.008981 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.007215 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.009054 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008678 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.027039 | | 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.007624 | | 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.007721 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.028058 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.013002 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.013910 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.022740 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024673 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.022598 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.024689 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.025515 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.028465 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.024272 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.027817 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.013998 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.016302 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013848 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016306 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.008532 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.010304 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007657 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010038 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.017598 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.018650 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013866 | | 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.010326 | | 2 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.007292 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.007446 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.015738 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.009631 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.015452 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.013070 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019932 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.015430 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.018154 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.010138 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.012427 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.009814 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011340 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007213 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007102 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.008491 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.009242 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.015358 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016842 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.014373 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.015993 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.018035 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.020132 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.015590 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.018166 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.010797 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.012326 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009543 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011250 | | 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007145 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007058 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.007294 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007187 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007624 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.020717 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.009171 | | 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.014436 | | 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.008005 | | 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.010815 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.013110 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.014296 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.024166 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.019860 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.024528 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.022999 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.028364 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.024218 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.027939 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.013706 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.016319 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.014004 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.016378 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.008684 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.010362 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.006814 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.007751 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.007381 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.007811 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.010092 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.007298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197101 Printed all double excitations greater than 0.006786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4407 % Double Excitation Contribution (+/-): 0.7285 % / 1.8308 % ||T1||/||T2|| : 6.1704 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 | | 0.198076 | | 1 2 | 2 1 | 126 | | 0.791731 | | 1 2 | 4 1 | 128 | | -0.414099 | | 1 2 | 7 1 | 131 | | -0.239808 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.032043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.197424 Printed all double excitations greater than 0.031996 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= 0.394352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311319 8.471422 2 0.346674 9.433491 3 0.394351 10.730840 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.831632831246253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4083 % Double Excitation Contribution (+/-): 0.7208 % / 1.8709 % ||T1||/||T2|| : 6.1306 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 | | 0.743705 | | 1 2 | 3 1 | 127 | | -0.517650 | | 1 2 | 6 1 | 130 | | -0.215357 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.008968 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.010203 | | 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | -0.006932 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.013562 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.024854 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.024937 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.030718 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.029154 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | 0.019694 | | 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.007796 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.019101 | | 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.011846 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | -0.010669 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | -0.008281 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.011431 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.013024 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.020545 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.023534 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.019922 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.022401 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.024216 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.027844 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.021402 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.024762 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | -0.014414 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | 0.016792 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.012853 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.015391 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.007844 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.009453 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | 0.007196 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | -0.008573 | | 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | 0.006599 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.007156 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007124 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.008966 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.016694 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.016524 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.021224 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.019426 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | -0.014296 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013221 | | 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | -0.008235 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007505 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.007325 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.008854 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.013516 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.016318 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.012794 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.014842 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.016676 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.019801 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.013850 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.016442 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | 0.010750 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | -0.012573 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008870 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010735 | | 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | -0.006618 | | 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007070 | | 2 1 1 1 | 14 22 3 4 | 76 190 | (-) 37120 | 0.006465 | | 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.008825 | | 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.007285 | | 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | -0.006752 | | 2 1 1 1 | 14 22 4 4 | 107 190 | (-) 37151 | 0.006970 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (+) 37153 | -0.006922 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.008979 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.018870 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.011899 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.018698 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.012312 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.007774 | | 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | -0.007393 | | 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.006692 | | 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.007176 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.021777 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.021062 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.015706 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.006529 | | 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | 0.010766 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.014211 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.014028 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.010552 | | 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | -0.007796 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.007061 | | 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.013620 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.009053 | | 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | 0.008050 | | 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | 0.009595 | | 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | -0.006965 | | 2 2 1 2 | 23 1 1 1 | 23 225 | (+) 43927 | 0.006676 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.007393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.197391 Printed all double excitations greater than 0.006440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1219 % Double Excitation Contribution (+/-): 0.9106 % / 1.9675 % ||T1||/||T2|| : 5.8090 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 | | 0.757674 | | 2 1 | 2 4 | 95 | | -0.537191 | | 2 1 | 3 4 | 96 | | -0.218669 | | 2 1 | 4 4 | 97 | | -0.219110 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007033 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009877 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007954 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.011150 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.008981 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.007215 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.009054 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008678 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.027039 | | 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.007624 | | 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.007721 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.028058 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.013002 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.013910 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.022740 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024673 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.022598 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.024689 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.025515 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.028465 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.024272 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.027817 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.013998 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.016302 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013848 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016306 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.008532 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.010304 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007657 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010038 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.017598 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.018650 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013866 | | 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.010326 | | 2 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.007292 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.007446 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.015738 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.009631 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.015452 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.013070 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019932 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.015430 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.018154 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.010138 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.012427 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.009814 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011340 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007213 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007102 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.008491 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.009242 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.015358 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016842 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.014373 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.015993 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.018035 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.020132 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.015590 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.018166 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.010797 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.012326 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009543 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011250 | | 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007145 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007058 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.007294 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007187 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007624 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.020717 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.009171 | | 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.014436 | | 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.008005 | | 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.010815 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.013110 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.014296 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.024166 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.019860 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.024528 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.022999 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.028364 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.024218 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.027939 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.013706 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.016319 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.014004 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.016378 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.008684 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.010362 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.006814 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.007751 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.007381 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.007811 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.010092 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.007298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197101 Printed all double excitations greater than 0.006786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4407 % Double Excitation Contribution (+/-): 0.7285 % / 1.8308 % ||T1||/||T2|| : 6.1704 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 | | 0.198076 | | 1 2 | 2 1 | 126 | | 0.791731 | | 1 2 | 4 1 | 128 | | -0.414099 | | 1 2 | 7 1 | 131 | | -0.239808 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.032043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.197424 Printed all double excitations greater than 0.031996 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= 0.346674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311285 8.470509 2 0.346687 9.433820 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.879297442402049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4467 % Double Excitation Contribution (+/-): 0.7078 % / 1.8455 % ||T1||/||T2|| : 6.1778 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 | | 0.743876 | | 1 2 | 3 1 | 127 | | -0.517735 | | 1 2 | 6 1 | 130 | | -0.215371 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.008938 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.010187 | | 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | -0.006938 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.013377 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.024564 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.024689 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.030466 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.029003 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | 0.019602 | | 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.007778 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.019064 | | 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.011836 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | -0.010668 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | -0.008294 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.011209 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.012812 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.020202 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.023207 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.019633 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.022125 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.023925 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.027564 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.021234 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.024600 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | -0.014312 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | 0.016692 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.012817 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.015354 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.007834 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.009443 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | 0.007196 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | -0.008573 | | 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | 0.006549 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.007123 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007113 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.008848 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.016509 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.016365 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.021059 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.019329 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | -0.014233 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013197 | | 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | -0.008227 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007504 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.007186 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.008717 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.013299 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.016106 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.012614 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.014667 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.016488 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.019620 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.013746 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.016340 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | 0.010680 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | -0.012504 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008845 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010711 | | 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | -0.006611 | | 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.006939 | | 2 1 1 1 | 14 22 3 4 | 76 190 | (-) 37120 | 0.006394 | | 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.008760 | | 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.007251 | | 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | -0.006725 | | 2 1 1 1 | 14 22 4 4 | 107 190 | (-) 37151 | 0.006887 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (+) 37153 | -0.006849 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.008909 | | 2 1 1 1 | 20 22 4 4 | 113 190 | (-) 37157 | -0.006405 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.018551 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.011702 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.018524 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.012201 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.007758 | | 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | -0.007387 | | 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.006531 | | 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.007023 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.021452 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.020894 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.015642 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.006506 | | 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | 0.010741 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.014006 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.013922 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.010512 | | 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | -0.007779 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.007030 | | 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.013553 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.009010 | | 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | 0.008063 | | 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | 0.009570 | | 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | -0.006947 | | 2 2 1 2 | 23 1 1 1 | 23 225 | (+) 43927 | 0.006691 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.007387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.197430 Printed all double excitations greater than 0.006392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1693 % Double Excitation Contribution (+/-): 0.8934 % / 1.9373 % ||T1||/||T2|| : 5.8589 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 | | 0.757935 | | 2 1 | 2 4 | 95 | | -0.537267 | | 2 1 | 3 4 | 96 | | -0.218753 | | 2 1 | 4 4 | 97 | | -0.219038 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007001 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009841 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007939 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.011132 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.008987 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.007062 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.008888 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008573 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.026678 | | 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.007564 | | 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.007659 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.027854 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.012731 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.013656 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.022325 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024278 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.022249 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.024357 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.025167 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.028127 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.024067 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.027614 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.013882 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.016185 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013805 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016262 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.008521 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.010292 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007657 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010035 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.017387 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.018529 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013820 | | 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.010305 | | 2 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.007302 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.007289 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.015511 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.009496 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.015265 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.012927 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019739 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.015313 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.018039 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.010069 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.012351 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.009787 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011311 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007202 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007097 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.008332 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.009095 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.015113 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016614 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.014170 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.015800 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.017826 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019933 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.015472 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.018049 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.010720 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.012251 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009516 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011222 | | 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007136 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007055 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.007264 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007144 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007574 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.020639 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.009145 | | 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.014404 | | 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.007996 | | 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.010832 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.012847 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.014040 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.023772 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.019556 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.024198 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.022694 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.028029 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.024015 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.027737 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.013596 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.016201 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.013962 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.016334 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.008673 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.010348 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.006792 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.007738 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.007354 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.007812 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.010088 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.007269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197149 Printed all double excitations greater than 0.006730 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311264 8.469927 Converged root to diff. 0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.914719870892199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4735 % Double Excitation Contribution (+/-): 0.6988 % / 1.8277 % ||T1||/||T2|| : 6.2114 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 | | 0.743970 | | 1 2 | 3 1 | 127 | | -0.517800 | | 1 2 | 6 1 | 130 | | -0.215397 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.008913 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.010172 | | 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | -0.006940 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.013248 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.024362 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.024512 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.030287 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.028893 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | 0.019536 | | 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.007764 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.019038 | | 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.011829 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | -0.010667 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | -0.008304 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.011057 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.012663 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.019967 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.022975 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.019434 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.021929 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.023723 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.027365 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.021116 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.024483 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | -0.014241 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | 0.016622 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.012791 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.015328 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.007828 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.009437 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | 0.007196 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | -0.008573 | | 2 1 1 1 | 17 16 4 4 | 110 184 | (-) 35978 | 0.006514 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.007099 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007102 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.008766 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.016379 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.016253 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.020942 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.019259 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | -0.014188 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.013178 | | 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | -0.008221 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.007502 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.007094 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.008623 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.013153 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.015958 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.012492 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.014546 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.016358 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.019491 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.013673 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.016267 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | 0.010630 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | -0.012455 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008827 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010692 | | 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | -0.006606 | | 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.006852 | | 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.008715 | | 2 1 1 1 | 19 22 3 4 | 81 190 | (-) 37125 | -0.007227 | | 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | -0.006706 | | 2 1 1 1 | 14 22 4 4 | 107 190 | (-) 37151 | 0.006832 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (+) 37153 | -0.006800 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.008860 | | 2 1 1 1 | 20 22 4 4 | 113 190 | (-) 37157 | -0.006384 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.018332 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.011569 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.018401 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.012124 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.007744 | | 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | -0.007384 | | 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.006424 | | 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.006921 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.021226 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.020772 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.015594 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.006490 | | 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | 0.010721 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.013867 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.013845 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.010482 | | 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | -0.007763 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.007006 | | 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.013504 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.008978 | | 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | 0.008074 | | 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | 0.009550 | | 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | -0.006932 | | 2 2 1 2 | 23 1 1 1 | 23 225 | (+) 43927 | 0.006702 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.007384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.197457 Printed all double excitations greater than 0.006358 ******************************************************************************* -------------------------- 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= 0.397122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3139981738 8.5443249485 2 0.3484355126 9.4814126063 3 0.3966724018 10.7940051313 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.911985780730490 @@ 3 2 -106.877548441911870 @@ 3 3 -106.829311552713918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3829 % Double Excitation Contribution : 7.6171 % ||T1||/||T2|| : 3.4826 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 | | 0.737432 | | 1 3 | 3 1 | 143 | | -0.505624 | | 1 3 | 6 1 | 146 | | -0.209025 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.064292 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.059016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9224 Printed all single excitations greater than 0.192232 Printed all double excitations greater than 0.055198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2090 % Double Excitation Contribution : 7.7910 % ||T1||/||T2|| : 3.4402 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 | | 0.751415 | | 3 1 | 2 4 | 95 | | -0.516137 | | 3 1 | 3 4 | 96 | | -0.204632 | | 3 1 | 4 4 | 97 | | -0.200755 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.057516 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.055979 | | 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | 0.056519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.192051 Printed all double excitations greater than 0.055825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7941 % Double Excitation Contribution : 7.2059 % ||T1||/||T2|| : 3.5885 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 | | 0.797033 | | 1 3 | 4 1 | 144 | | -0.391206 | | 1 3 | 7 1 | 147 | | -0.218607 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.056728 | | 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | 0.061822 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.065896 | | 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.055516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9223 Printed all single excitations greater than 0.192659 Printed all double excitations greater than 0.053688 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= 0.396672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313997 8.544301 2 0.348434 9.481384 3 0.396671 10.793975 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.829312645285512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3829 % Double Excitation Contribution : 7.6171 % ||T1||/||T2|| : 3.4826 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 | | 0.737432 | | 1 3 | 3 1 | 143 | | -0.505624 | | 1 3 | 6 1 | 146 | | -0.209025 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.064292 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.059016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9224 Printed all single excitations greater than 0.192232 Printed all double excitations greater than 0.055198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2090 % Double Excitation Contribution : 7.7910 % ||T1||/||T2|| : 3.4402 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 | | 0.751415 | | 3 1 | 2 4 | 95 | | -0.516137 | | 3 1 | 3 4 | 96 | | -0.204632 | | 3 1 | 4 4 | 97 | | -0.200755 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.057516 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.055979 | | 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | 0.056519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.192051 Printed all double excitations greater than 0.055825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7941 % Double Excitation Contribution : 7.2059 % ||T1||/||T2|| : 3.5885 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 | | 0.797033 | | 1 3 | 4 1 | 144 | | -0.391206 | | 1 3 | 7 1 | 147 | | -0.218607 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.056728 | | 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | 0.061822 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.065896 | | 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.055516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9223 Printed all single excitations greater than 0.192659 Printed all double excitations greater than 0.053688 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= 0.348434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313993 8.544187 2 0.348466 9.482251 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.877517639657967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4835 % Double Excitation Contribution : 7.5165 % ||T1||/||T2|| : 3.5077 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 | | 0.737876 | | 1 3 | 3 1 | 143 | | -0.505881 | | 1 3 | 6 1 | 146 | | -0.209097 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.063793 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.058724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9228 Printed all single excitations greater than 0.192337 Printed all double excitations greater than 0.054833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3248 % Double Excitation Contribution : 7.6752 % ||T1||/||T2|| : 3.4683 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 | | 0.752004 | | 3 1 | 2 4 | 95 | | -0.516360 | | 3 1 | 3 4 | 96 | | -0.204729 | | 3 1 | 4 4 | 97 | | -0.200756 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.056861 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.055590 | | 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | 0.055852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.192172 Printed all double excitations greater than 0.055408 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313991 8.544131 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.911992917580946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5507 % Double Excitation Contribution : 7.4493 % ||T1||/||T2|| : 3.5248 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 | | 0.738152 | | 1 3 | 3 1 | 143 | | -0.506052 | | 1 3 | 6 1 | 146 | | -0.209156 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.063458 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.058526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9231 Printed all single excitations greater than 0.192407 Printed all double excitations greater than 0.054587 ******************************************************************************* -------------------------- 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= 0.394443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3113198743 8.4714447113 2 0.3466753902 9.4335172387 3 0.3943519305 10.7308618951 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.914664080249196 @@ 3 2 -106.879308564338601 @@ 3 3 -106.831632024020109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4083 % Double Excitation Contribution (+/-): 0.7208 % / 1.8709 % ||T1||/||T2|| : 6.1306 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 | | 0.743705 | | 1 3 | 3 1 | 143 | | -0.517650 | | 1 3 | 6 1 | 146 | | -0.215357 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.007393 | | 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.006692 | | 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.007176 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.021777 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.021062 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.015706 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.006529 | | 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | 0.010766 | | 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | 0.008050 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.013024 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.023534 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.022401 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.027844 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.024762 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | 0.016792 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.015391 | | 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.009453 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | -0.008573 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.013562 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.024854 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.024937 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.030718 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.029154 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | 0.019694 | | 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.007796 | | 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | 0.006599 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.007156 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.014211 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.014028 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.010552 | | 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | -0.007796 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.008854 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.016318 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.014842 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.019801 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.016442 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | -0.012573 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010735 | | 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | -0.006618 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.008966 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.016694 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.016524 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.021224 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.019426 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | -0.014296 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013221 | | 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | -0.008235 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007505 | | 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007070 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.007061 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.019100 | | 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.011846 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | -0.010669 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | -0.008281 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.018698 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.012312 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.008968 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.010203 | | 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | -0.006932 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007124 | | 1 1 3 1 | 4 45 1 4 | 144 213 | (-) 41696 | 0.006970 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.008979 | | 1 1 3 1 | 35 45 1 4 | 175 213 | (-) 41727 | 0.006465 | | 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.008825 | | 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.007285 | | 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | -0.006752 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.018870 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.011899 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.007774 | | 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.013620 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.009053 | | 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | 0.009595 | | 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | -0.006965 | | 3 2 1 2 | 29 24 3 1 | 91 248 | (+) 48503 | 0.006676 | | 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | 0.007393 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.020545 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.013516 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.024216 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.016676 | | 4 1 1 2 | 12 30 4 1 | 60 154 | (+) 75394 | 0.006922 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.021402 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.013850 | | 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.007844 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | 0.014414 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | -0.010750 | | 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | -0.007196 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.011431 | | 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.007325 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.019922 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.012794 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.012853 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.197391 Printed all double excitations greater than 0.006440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1219 % Double Excitation Contribution (+/-): 0.9106 % / 1.9675 % ||T1||/||T2|| : 5.8090 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 | | 0.757674 | | 3 1 | 2 4 | 95 | | -0.537191 | | 3 1 | 3 4 | 96 | | -0.218669 | | 3 1 | 4 4 | 97 | | -0.219110 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007033 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009877 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007954 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.011150 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.008981 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.007215 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.009054 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008678 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.027039 | | 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.007624 | | 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.007721 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.028058 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.013110 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.014296 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024166 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.019860 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.024528 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.022999 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.028364 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.024218 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.027939 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.013706 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.016319 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.014004 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016378 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.008684 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.010362 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007811 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010092 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.017598 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.018650 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013866 | | 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.010326 | | 3 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.007292 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.009242 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016842 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.015993 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.020132 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.018166 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.012326 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011250 | | 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007145 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007058 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.007446 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.015738 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.009631 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.015452 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.013070 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019932 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.015430 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.018154 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.010138 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.012427 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009814 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011340 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007213 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007102 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.007294 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007624 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007187 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.020717 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.009171 | | 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.014436 | | 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.008005 | | 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.010815 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.013910 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.024673 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.024689 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.028465 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.027817 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.016302 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.016306 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.010304 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.010038 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.006814 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.007751 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.007298 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.007381 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.013002 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.022740 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.022598 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.025515 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.024272 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.013998 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.013848 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.008532 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.007657 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.008491 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.015358 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.014373 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.018035 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.015590 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.010797 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.009543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197101 Printed all double excitations greater than 0.006786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4407 % Double Excitation Contribution (+/-): 0.7285 % / 1.8308 % ||T1||/||T2|| : 6.1704 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 | | 0.198076 | | 1 3 | 2 1 | 142 | | 0.791731 | | 1 3 | 4 1 | 144 | | -0.414099 | | 1 3 | 7 1 | 147 | | -0.239808 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.032043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.197424 Printed all double excitations greater than 0.031996 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= 0.394352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311319 8.471422 2 0.346674 9.433491 3 0.394351 10.730840 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.831632831246267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4083 % Double Excitation Contribution (+/-): 0.7208 % / 1.8709 % ||T1||/||T2|| : 6.1306 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 | | 0.743705 | | 1 3 | 3 1 | 143 | | -0.517650 | | 1 3 | 6 1 | 146 | | -0.215357 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.007393 | | 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.006692 | | 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.007176 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.021777 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.021062 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.015706 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.006529 | | 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | 0.010766 | | 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | 0.008050 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.013024 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.023534 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.022401 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.027844 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.024762 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | 0.016792 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.015391 | | 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.009453 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | -0.008573 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.013562 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.024854 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.024937 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.030718 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.029154 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | 0.019694 | | 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.007796 | | 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | 0.006599 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.007156 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.014211 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.014028 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.010552 | | 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | -0.007796 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.008854 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.016318 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.014842 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.019801 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.016442 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | -0.012573 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010735 | | 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | -0.006618 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.008966 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.016694 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.016524 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.021224 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.019426 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | -0.014296 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013221 | | 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | -0.008235 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007505 | | 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007070 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.007061 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.019101 | | 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.011846 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | -0.010669 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | -0.008281 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.018698 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.012312 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.008968 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.010203 | | 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | -0.006932 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007124 | | 1 1 3 1 | 4 45 1 4 | 144 213 | (-) 41696 | 0.006970 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.008979 | | 1 1 3 1 | 35 45 1 4 | 175 213 | (-) 41727 | 0.006465 | | 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.008825 | | 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.007285 | | 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | -0.006752 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.018870 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.011899 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.007774 | | 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.013620 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.009053 | | 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | 0.009595 | | 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | -0.006965 | | 3 2 1 2 | 29 24 3 1 | 91 248 | (+) 48503 | 0.006676 | | 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | 0.007393 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.020545 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.013516 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.024216 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.016676 | | 4 1 1 2 | 12 30 4 1 | 60 154 | (+) 75394 | 0.006922 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.021402 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.013850 | | 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.007844 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | 0.014414 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | -0.010750 | | 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | -0.007196 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.011431 | | 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.007325 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.019922 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.012794 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.012853 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.197391 Printed all double excitations greater than 0.006440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1219 % Double Excitation Contribution (+/-): 0.9106 % / 1.9675 % ||T1||/||T2|| : 5.8090 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 | | 0.757674 | | 3 1 | 2 4 | 95 | | -0.537191 | | 3 1 | 3 4 | 96 | | -0.218669 | | 3 1 | 4 4 | 97 | | -0.219110 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007033 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009877 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007954 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.011150 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.008981 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.007215 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.009054 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008678 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.027039 | | 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.007624 | | 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.007721 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.028058 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.013110 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.014296 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024166 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.019860 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.024528 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.022999 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.028364 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.024218 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.027939 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.013706 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.016319 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.014004 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016378 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.008684 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.010362 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007811 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010092 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.017598 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.018650 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013866 | | 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.010326 | | 3 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.007292 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.009242 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016842 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.015993 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.020132 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.018166 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.012326 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011250 | | 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007145 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007058 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.007446 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.015738 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.009631 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.015452 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.013070 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019932 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.015430 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.018154 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.010138 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.012427 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009814 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011340 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007213 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007102 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.007294 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007624 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007187 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.020717 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.009171 | | 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.014436 | | 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.008005 | | 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.010815 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.013910 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.024673 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.024689 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.028465 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.027817 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.016302 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.016306 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.010304 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.010038 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.006814 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.007751 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.007298 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.007381 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.013002 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.022740 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.022598 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.025515 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.024272 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.013998 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.013848 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.008532 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.007657 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.008491 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.015358 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.014373 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.018035 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.015590 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.010797 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.009543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197101 Printed all double excitations greater than 0.006786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4407 % Double Excitation Contribution (+/-): 0.7285 % / 1.8308 % ||T1||/||T2|| : 6.1704 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 | | 0.198076 | | 1 3 | 2 1 | 142 | | 0.791731 | | 1 3 | 4 1 | 144 | | -0.414099 | | 1 3 | 7 1 | 147 | | -0.239808 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.032043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.197424 Printed all double excitations greater than 0.031996 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= 0.346674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311285 8.470509 2 0.346687 9.433820 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.879297442402049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4467 % Double Excitation Contribution (+/-): 0.7078 % / 1.8455 % ||T1||/||T2|| : 6.1778 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 | | 0.743876 | | 1 3 | 3 1 | 143 | | -0.517735 | | 1 3 | 6 1 | 146 | | -0.215371 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.007387 | | 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.006531 | | 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.007023 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.021452 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.020894 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.015642 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.006506 | | 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | 0.010741 | | 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | 0.008063 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.012812 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.023207 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.022125 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.027564 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.024600 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | 0.016692 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.015354 | | 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.009443 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | -0.008573 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.013377 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.024564 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.024689 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.030466 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.029003 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | 0.019602 | | 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.007778 | | 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | 0.006549 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.007123 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.014006 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.013922 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.010512 | | 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | -0.007779 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.008717 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.016106 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.014667 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.019620 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.016340 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | -0.012504 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010711 | | 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | -0.006611 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.008848 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.016509 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.016365 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.021059 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.019329 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | -0.014233 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013197 | | 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | -0.008227 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007504 | | 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.006939 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.007030 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.019064 | | 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.011836 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | -0.010668 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | -0.008294 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.018524 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.012201 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.008938 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.010187 | | 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | -0.006938 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007113 | | 1 1 3 1 | 4 45 1 4 | 144 213 | (-) 41696 | 0.006887 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.008909 | | 1 1 3 1 | 10 45 1 4 | 150 213 | (-) 41702 | -0.006405 | | 1 1 3 1 | 35 45 1 4 | 175 213 | (-) 41727 | 0.006394 | | 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.008760 | | 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.007251 | | 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | -0.006725 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.018551 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.011702 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.007758 | | 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.013553 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.009010 | | 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | 0.009570 | | 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | -0.006947 | | 3 2 1 2 | 29 24 3 1 | 91 248 | (+) 48503 | 0.006691 | | 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | 0.007387 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.020202 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.013299 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.023925 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.016488 | | 4 1 1 2 | 12 30 4 1 | 60 154 | (+) 75394 | 0.006849 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.021234 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.013746 | | 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.007834 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | 0.014312 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | -0.010680 | | 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | -0.007196 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.011209 | | 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.007186 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.019633 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.012614 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.012817 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.197430 Printed all double excitations greater than 0.006392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1693 % Double Excitation Contribution (+/-): 0.8934 % / 1.9373 % ||T1||/||T2|| : 5.8589 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 | | 0.757935 | | 3 1 | 2 4 | 95 | | -0.537267 | | 3 1 | 3 4 | 96 | | -0.218753 | | 3 1 | 4 4 | 97 | | -0.219038 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007001 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009841 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007939 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.011132 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.008987 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.007062 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.008888 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008573 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.026678 | | 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.007564 | | 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | 0.007659 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.027854 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.012847 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.014040 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.023772 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.019556 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.024198 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.022694 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.028029 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.024015 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.027737 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.013596 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.016201 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013962 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.016334 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.008673 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.010348 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007812 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010088 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.017387 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.018529 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.013820 | | 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.010305 | | 3 1 1 1 | 3 27 2 3 | 34 139 | (-) 27082 | -0.007302 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.009095 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016614 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.015800 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019933 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.018049 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.012251 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011222 | | 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007136 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007055 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.007289 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.015511 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.009496 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.015265 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.012927 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019739 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.015313 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.018039 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.010069 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.012351 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009787 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011311 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007202 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007097 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.007264 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007574 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007144 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.020639 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.009145 | | 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.014404 | | 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | -0.007996 | | 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.010832 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.013656 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.024278 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.024357 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.028127 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.027614 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.016185 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.016262 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.010292 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.010035 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.006792 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.007738 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.007269 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.007354 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.012731 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.022325 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.022249 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.025167 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.024067 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.013882 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.013805 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.008521 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.007657 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.008332 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.015113 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.014170 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.017826 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.015472 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.010720 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.009516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197149 Printed all double excitations greater than 0.006730 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311264 8.469927 Converged root to diff. 0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.914719870892228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4735 % Double Excitation Contribution (+/-): 0.6988 % / 1.8277 % ||T1||/||T2|| : 6.2114 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 | | 0.743970 | | 1 3 | 3 1 | 143 | | -0.517800 | | 1 3 | 6 1 | 146 | | -0.215397 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.007384 | | 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.006424 | | 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.006921 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.021226 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.020772 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.015594 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.006490 | | 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | 0.010721 | | 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | 0.008074 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.012663 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.022975 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.021929 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.027365 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.024483 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | 0.016622 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.015328 | | 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.009437 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | -0.008573 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.013248 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.024362 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.024512 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.030287 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.028893 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | 0.019536 | | 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.007764 | | 3 1 1 1 | 13 40 1 4 | 13 208 | (-) 40585 | 0.006514 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.007099 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.013867 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.013845 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.010482 | | 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | -0.007763 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.008623 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.015958 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.014546 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.019491 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.016267 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | -0.012455 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010692 | | 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | -0.006606 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.008766 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.016379 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.016253 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.020942 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.019259 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | -0.014188 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.013178 | | 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | -0.008221 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.007502 | | 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.006852 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.007006 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.019038 | | 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.011829 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | -0.010667 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | -0.008304 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.018401 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.012124 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.008913 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.010172 | | 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | -0.006940 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007102 | | 1 1 3 1 | 4 45 1 4 | 144 213 | (-) 41696 | 0.006832 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.008860 | | 1 1 3 1 | 10 45 1 4 | 150 213 | (-) 41702 | -0.006384 | | 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.008715 | | 1 1 3 1 | 40 45 1 4 | 180 213 | (-) 41732 | -0.007227 | | 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | -0.006706 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.018332 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.011569 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.007744 | | 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.013504 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.008978 | | 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | 0.009550 | | 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | -0.006932 | | 3 2 1 2 | 29 24 3 1 | 91 248 | (+) 48503 | 0.006702 | | 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | 0.007384 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.019967 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.013153 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.023723 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.016358 | | 4 1 1 2 | 12 30 4 1 | 60 154 | (+) 75394 | 0.006800 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.021116 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.013673 | | 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.007828 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | 0.014241 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | -0.010630 | | 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | -0.007196 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.011057 | | 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.007094 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.019434 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.012492 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.012791 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.197457 Printed all double excitations greater than 0.006358 ******************************************************************************* -------------------------- 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= 0.457112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3844915627 10.4625476393 2 0.3859299916 10.5016892783 3 0.4555567526 12.3963298251 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.841492391786716 @@ 4 2 -106.840053962977152 @@ 4 3 -106.770427201906912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6868 % Double Excitation Contribution : 7.3132 % ||T1||/||T2|| : 3.5600 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 | | 0.533230 | | 2 3 | 2 1 | 97 | | -0.366052 | | 3 2 | 1 1 | 65 | | 0.533230 | | 3 2 | 2 1 | 66 | | -0.366052 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.012724 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014369 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.020714 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036704 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.037220 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043652 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.043152 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.026431 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.012550 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027163 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.016772 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014901 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012226 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.019741 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.033768 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.033562 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.038360 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.036996 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.021769 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.021830 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.013375 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.011973 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.014470 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025221 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.024195 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.030331 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.027883 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.019252 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.018307 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011333 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.032576 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.030964 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.022910 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.011305 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.014489 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.011823 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.019741 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.033768 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.033562 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038360 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.036995 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.021769 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021830 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.019894 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.019459 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014527 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018307 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.011333 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.011263 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.011109 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.032576 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.030964 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.022910 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.011305 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.014472 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023784 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.021686 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.027290 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.023643 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.016570 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.014843 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.011263 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012724 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014369 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.013375 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.011973 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.020714 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036704 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.037220 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043652 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.043152 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.026431 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.012550 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027163 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.014472 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023784 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.021686 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.027290 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.023643 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.016570 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.014489 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.011823 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.019894 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.019459 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014527 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011472 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.011109 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016772 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014901 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012226 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014843 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.014470 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025221 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.024195 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.030331 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.027883 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.019252 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.192548 Printed all double excitations greater than 0.010817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8721 % Double Excitation Contribution : 7.1279 % ||T1||/||T2|| : 3.6096 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 | | 0.536242 | | 2 3 | 2 1 | 97 | | -0.363892 | | 3 2 | 1 1 | 65 | | -0.536241 | | 3 2 | 2 1 | 66 | | 0.363892 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | 0.010716 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010716 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.010716 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.010716 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.012769 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.014434 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.019765 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.036097 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.037019 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.043487 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.043201 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.026414 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.012615 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027209 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.016798 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014922 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012258 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.019765 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.033854 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.033693 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.038533 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.037217 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.021900 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021974 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.013468 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012068 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.011948 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.023335 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.023109 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.029376 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.027290 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.018864 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018002 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.011142 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.032764 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.031136 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.023030 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.011366 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.014562 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.011877 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.019765 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.033854 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.033693 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038533 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.037217 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.021900 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021974 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.019751 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.019315 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014415 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018002 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.011142 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.011172 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.032764 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.031136 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.023030 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.011366 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.014190 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.023335 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.021421 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026933 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.023516 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.016466 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014790 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012769 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014434 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.013468 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012068 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.019765 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036097 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.037019 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043487 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.043201 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.026414 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.012615 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027209 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.014190 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023335 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.021421 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026933 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.023516 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.016466 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.014562 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.011877 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.019751 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.019315 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014415 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.011172 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016798 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014922 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012258 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014790 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.011948 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023335 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.023109 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029376 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.027290 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.018864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.192740 Printed all double excitations greater than 0.010679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1752 % Double Excitation Contribution : 7.8248 % ||T1||/||T2|| : 3.4322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 97 | | 0.233723 | | 3 2 | 2 1 | 66 | | 0.233705 | | 4 1 | 1 4 | 49 | | 0.836568 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.058888 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.061556 | | 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | 0.062880 | | 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | -0.061920 | | 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | 0.062880 | | 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | -0.061920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9121 Printed all single excitations greater than 0.192016 Printed all double excitations greater than 0.055946 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= 0.455557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384489 10.462472 2 0.385930 10.501689 3 0.455559 12.396388 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.770425058099363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6868 % Double Excitation Contribution : 7.3132 % ||T1||/||T2|| : 3.5600 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 | | 0.533230 | | 2 3 | 2 1 | 97 | | -0.366052 | | 3 2 | 1 1 | 65 | | 0.533230 | | 3 2 | 2 1 | 66 | | -0.366052 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.012724 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014369 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.020714 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036704 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.037220 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043652 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.043152 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.026431 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.012550 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027163 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.016772 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014901 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012226 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.019740 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.033768 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.033562 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.038360 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.036995 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.021769 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.021830 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.013375 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.011973 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.014470 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025222 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.024195 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.030331 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.027883 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.019252 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.018307 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011333 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.032575 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.030964 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.022910 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.011305 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.014489 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.011823 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.019740 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.033768 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.033562 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038360 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.036995 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.021769 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021830 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.019895 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.019459 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014527 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018307 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.011333 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.011263 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.011108 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.032575 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.030964 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.022910 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.011305 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.014472 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023784 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.021686 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.027291 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.023643 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.016570 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.014843 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.011263 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012724 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014369 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.013375 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.011973 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.020714 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036704 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.037220 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043652 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.043152 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.026431 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.012550 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027163 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.014472 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023784 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.021686 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.027291 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.023643 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.016570 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.014489 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.011823 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.019895 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.019459 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014527 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011472 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.011108 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016772 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014901 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012226 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014843 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.014470 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025222 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.024195 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.030331 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.027883 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.019252 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.192548 Printed all double excitations greater than 0.010817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8753 % Double Excitation Contribution : 7.1247 % ||T1||/||T2|| : 3.6105 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 | | 0.536258 | | 2 3 | 2 1 | 97 | | -0.363887 | | 3 2 | 1 1 | 65 | | -0.536258 | | 3 2 | 2 1 | 66 | | 0.363887 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | 0.010715 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010715 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.010715 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.010715 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.012766 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.014432 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.019756 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.036081 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.037006 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.043478 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.043194 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.026411 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.012613 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027208 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.016799 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014923 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012260 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.019756 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.033841 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.033681 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.038522 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.037209 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.021898 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021974 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.013468 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012069 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.011944 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.023326 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.023101 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.029367 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.027284 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.018860 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017999 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.011141 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.032750 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.031127 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.023027 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.011365 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.014560 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.011879 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.019756 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.033841 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.033681 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038522 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.037209 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.021898 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021974 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.019744 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.019310 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014412 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.017999 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.011141 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.011166 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.032750 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.031127 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.023027 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.011365 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.014185 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.023326 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.021414 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026925 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.023511 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.016463 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014789 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012766 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014432 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.013468 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012069 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.019756 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036081 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.037006 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043478 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.043194 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.026411 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.012613 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027208 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.014185 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023326 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.021414 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026925 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.023511 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.016463 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.014560 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.011879 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.019744 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.019310 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014412 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.011166 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016799 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014923 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012260 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014789 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.011944 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023326 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.023101 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029367 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.027284 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.018860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.192744 Printed all double excitations greater than 0.010677 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1790 % Double Excitation Contribution : 7.8210 % ||T1||/||T2|| : 3.4331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 97 | | 0.233724 | | 3 2 | 2 1 | 66 | | 0.233706 | | 4 1 | 1 4 | 49 | | 0.836589 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.058864 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.061542 | | 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | 0.062860 | | 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | -0.061907 | | 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | 0.062860 | | 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | -0.061907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9121 Printed all single excitations greater than 0.192020 Printed all double excitations greater than 0.055932 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= 0.385930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384469 10.461927 2 0.385899 10.500858 Converged root to diff. 0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.840084519050137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8184 % Double Excitation Contribution : 7.1816 % ||T1||/||T2|| : 3.5951 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 | | 0.533734 | | 2 3 | 2 1 | 97 | | -0.366225 | | 3 2 | 1 1 | 65 | | 0.533735 | | 3 2 | 2 1 | 66 | | -0.366225 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.012666 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014341 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.020363 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036133 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.036712 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043154 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.042846 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.026263 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.012507 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027101 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.016759 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014906 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012259 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.019341 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.033124 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.032995 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.037807 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.036658 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.021585 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.021763 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.013359 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.011977 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.014301 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024915 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.023911 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.030045 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.027704 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.019142 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.018264 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011320 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | -0.010734 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.031885 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.030610 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.022776 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.011248 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.014447 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.011857 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.019341 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.033124 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.032995 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037807 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.036658 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.021585 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021763 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.019507 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.019255 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014446 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018264 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.011320 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.011209 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.010788 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.031885 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.030610 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.022776 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.011248 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.014278 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023446 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.021376 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026981 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.023453 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.016450 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.014798 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.011209 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012666 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014341 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.013359 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.011977 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.020363 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036133 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.036712 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043154 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.042846 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.026263 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.012507 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027101 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.014278 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023446 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.021376 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026981 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.023453 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.016450 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.014447 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.011857 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.019507 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.019255 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014446 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011413 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.010788 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016759 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014906 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012259 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014798 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.014301 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024916 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.023911 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.030045 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.027704 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.019142 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | -0.010734 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.192685 Printed all double excitations greater than 0.010719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0061 % Double Excitation Contribution : 6.9939 % ||T1||/||T2|| : 3.6467 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 | | 0.536755 | | 2 3 | 2 1 | 97 | | -0.364038 | | 3 2 | 1 1 | 65 | | -0.536755 | | 3 2 | 2 1 | 66 | | 0.364038 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | 0.010710 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010710 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.010710 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.010710 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.012710 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.014404 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.019357 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.035490 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.036497 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.042981 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.042892 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.026245 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.012571 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027148 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.016786 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.014929 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012293 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.019357 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.033198 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.033118 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.037973 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.036875 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.021716 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021908 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.013453 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012073 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.011696 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.022982 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.022812 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.029077 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.027110 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.018751 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017956 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.011128 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.032070 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.030778 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.022896 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.011310 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.014519 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.011914 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.019357 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.033198 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.033118 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037973 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.036875 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.021716 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021908 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.019368 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.019112 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014334 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.017956 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.011128 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.010626 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.010850 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.032070 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.030778 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.022896 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.011310 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.013988 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.022982 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.021105 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026614 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.023322 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.016344 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.014744 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.010626 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012710 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014404 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.013453 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012073 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.019357 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.035490 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.036497 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.042981 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.042892 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.026245 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.012571 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027148 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.013988 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.022982 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.021105 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026614 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.023322 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.016344 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.014519 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.011914 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.019368 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.019112 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014334 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.010850 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016786 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014929 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012293 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014744 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.011696 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.022982 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.022812 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029077 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.027110 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.018751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.192879 Printed all double excitations greater than 0.010578 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.384469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384471 10.461996 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.841512668959751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8214 % Double Excitation Contribution : 7.1786 % ||T1||/||T2|| : 3.5959 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 | | 0.533733 | | 2 3 | 2 1 | 97 | | -0.366235 | | 3 2 | 1 1 | 65 | | 0.533734 | | 3 2 | 2 1 | 66 | | -0.366235 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.012664 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014338 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.020358 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036123 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.036701 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043144 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.042838 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.026259 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.012505 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027099 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.016757 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.014905 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012258 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.019332 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.033113 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.032984 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.037798 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.036650 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.021581 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.021761 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.013358 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.011976 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.014299 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024911 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.023905 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.030039 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.027700 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.019139 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.018262 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011319 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | -0.010734 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.031872 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.030601 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.022771 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.011247 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.014444 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.011855 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.019332 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.033113 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.032984 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037798 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.036650 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.021581 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021761 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.019500 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.019250 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.014443 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018262 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.011319 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.011208 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.010782 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.031872 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.030601 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.022771 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.011247 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.014273 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.023439 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.021371 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026974 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.023448 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.016447 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.014796 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.011208 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012664 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014338 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.013358 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.011976 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.020358 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036123 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.036701 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043144 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.042838 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.026259 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.012505 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027099 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.014273 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023439 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.021371 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026974 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.023448 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.016447 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.014444 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.011855 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.019500 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.019250 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.014443 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011414 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.010782 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.016757 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.014905 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012258 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014796 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.014299 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024911 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.023905 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.030039 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.027700 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.019139 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | -0.010734 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.192688 Printed all double excitations greater than 0.010717 ******************************************************************************* -------------------------- 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= 0.455366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3813224153 10.3763107513 2 0.3855746889 10.4920210003 3 0.4548487134 12.3770630981 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.844661539204026 @@ 4 2 -106.840409265668228 @@ 4 3 -106.771135241116028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6180 % Double Excitation Contribution (+/-): 0.6044 % / 1.7775 % ||T1||/||T2|| : 6.4017 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 | | 0.530765 | | 2 3 | 2 1 | 97 | | -0.384344 | | 3 2 | 1 1 | 65 | | 0.530764 | | 3 2 | 2 1 | 66 | | -0.384345 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006308 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007135 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009710 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017757 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.018236 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021463 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.021359 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.013092 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006243 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013496 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008345 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007425 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008661 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009288 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015884 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.012991 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.016209 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015078 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018644 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015869 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.018204 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.008939 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.010705 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009103 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.010798 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006627 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006232 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012137 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.012140 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015362 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.014454 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.009947 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009570 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.014834 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.016144 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.013796 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.015368 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009945 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.011378 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.006398 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.007211 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008661 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015884 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.016209 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018644 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.018204 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.010705 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010798 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.009445 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.010372 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.009045 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.010181 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006572 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007615 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009570 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.014834 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.016144 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.013796 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.015368 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009945 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.011378 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010594 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.006313 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.010402 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008754 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013440 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010194 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.012047 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006772 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.008423 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006465 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007665 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006308 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007135 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.006627 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009710 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017757 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.018236 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.021463 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.021359 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.013092 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.006243 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013496 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009288 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010594 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.010402 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013440 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.012047 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.008423 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006398 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007211 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.009445 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.010372 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.009045 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.010181 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006572 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007615 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.008345 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007425 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007665 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.006232 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012137 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.012140 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.015362 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.014454 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.009947 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.012991 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.006313 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.015078 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008754 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.015869 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010194 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.008939 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.006772 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009104 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.197604 Printed all double excitations greater than 0.006173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4995 % Double Excitation Contribution (+/-): 0.6392 % / 1.8613 % ||T1||/||T2|| : 6.2443 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 | | -0.547892 | | 2 3 | 2 1 | 97 | | 0.373809 | | 3 2 | 1 1 | 65 | | 0.547892 | | 3 2 | 2 1 | 66 | | -0.373809 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006534 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007376 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010608 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018816 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.019106 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.022415 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.022194 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.013597 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006468 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013984 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008639 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007681 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009026 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.010008 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016528 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.013809 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.016848 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015986 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.019321 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.016764 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.018837 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.009422 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.011036 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009578 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011128 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006819 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007308 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012756 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.012327 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015417 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.014289 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.009848 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009401 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.015375 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.016732 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.014277 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.015904 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010286 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011764 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.006603 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.007442 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.009026 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016528 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.016848 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.019320 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.018837 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.011036 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011128 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.009212 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.010131 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.008805 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.009926 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006398 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007411 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009401 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.015375 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.016732 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.014277 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.015904 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.010286 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.011764 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010523 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.006457 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.010225 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008991 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013260 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010361 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011725 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006957 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.008232 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006568 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007428 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.006534 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007376 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.006819 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.010608 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018816 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.019106 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.022415 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.022194 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.013597 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.006468 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013984 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.010008 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.010523 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.010225 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.013260 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.011725 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.008231 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006602 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007442 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.009212 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.010131 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008805 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.009926 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006398 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007411 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.008639 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007681 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007428 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007308 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012756 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.012327 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015417 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.014289 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.009848 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.013809 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.006457 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015986 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008991 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.016764 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.010361 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.009422 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.006957 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009578 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.197484 Printed all double excitations greater than 0.006325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2261 % Double Excitation Contribution (+/-): 0.8411 % / 1.9328 % ||T1||/||T2|| : 5.9203 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 | | 0.364402 | | 2 3 | 2 1 | 97 | | 0.424307 | | 3 2 | 1 1 | 65 | | 0.363890 | | 3 2 | 2 1 | 66 | | 0.423625 | | 4 1 | 1 4 | 49 | | 0.511941 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 41 1 1 4 | 181 94 | (+) 18409 | 0.008355 | | 1 2 3 1 | 41 2 1 4 | 181 95 | (+) 18605 | -0.014862 | | 1 2 3 1 | 41 3 1 4 | 181 96 | (+) 18801 | -0.014840 | | 1 2 3 1 | 41 4 1 4 | 181 97 | (+) 18997 | -0.017084 | | 1 2 3 1 | 41 7 1 4 | 181 100 | (+) 19585 | 0.016367 | | 1 2 3 1 | 41 8 1 4 | 181 101 | (+) 19781 | 0.009479 | | 1 2 3 1 | 41 10 1 4 | 181 103 | (+) 20173 | -0.009400 | | 3 1 1 2 | 1 1 4 1 | 94 125 | (+) 24398 | 0.008355 | | 3 1 1 2 | 2 1 4 1 | 95 125 | (+) 24399 | -0.014862 | | 3 1 1 2 | 3 1 4 1 | 96 125 | (+) 24400 | -0.014840 | | 3 1 1 2 | 4 1 4 1 | 97 125 | (+) 24401 | -0.017084 | | 3 1 1 2 | 7 1 4 1 | 100 125 | (+) 24404 | 0.016368 | | 3 1 1 2 | 8 1 4 1 | 101 125 | (+) 24405 | 0.009480 | | 3 1 1 2 | 10 1 4 1 | 103 125 | (+) 24407 | -0.009400 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.017970 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.018796 | | 4 1 1 1 | 4 55 4 2 | 52 111 | (-) 52328 | 0.013913 | | 4 1 1 1 | 9 55 4 2 | 57 111 | (-) 52333 | 0.009753 | | 4 1 1 1 | 1 56 1 2 | 1 112 | (-) 52403 | -0.019249 | | 4 1 1 1 | 4 56 1 2 | 4 112 | (-) 52406 | 0.018981 | | 4 1 1 1 | 5 56 1 2 | 5 112 | (-) 52407 | 0.011096 | | 4 1 1 1 | 7 56 1 2 | 7 112 | (-) 52409 | -0.011174 | | 4 1 1 1 | 10 56 1 2 | 10 112 | (-) 52412 | 0.007106 | | 4 1 1 1 | 12 56 1 2 | 12 112 | (-) 52414 | -0.006947 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.006926 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.012821 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.013216 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014918 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.015371 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.008687 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.009420 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.017199 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.011867 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.010749 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.011999 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.013936 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012996 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.011947 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.013285 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.006943 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.007543 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008138 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.013535 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.014148 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.016860 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016533 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010635 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.010682 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.010742 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.012007 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.009950 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.011250 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007443 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008296 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.011884 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.012016 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.013014 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.013304 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.006952 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.007554 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.011675 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.012229 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.010770 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.011789 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007439 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008829 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.010699 | | 3 1 2 1 | 2 55 1 2 | 66 111 | (-) 52342 | 0.007343 | | 3 1 2 1 | 29 55 1 2 | 93 111 | (-) 52369 | 0.009330 | | 3 1 2 1 | 30 55 1 2 | 94 111 | (-) 52370 | -0.016634 | | 3 1 2 1 | 31 55 1 2 | 95 111 | (-) 52371 | -0.016655 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.010726 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.011990 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.009936 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.011235 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.007433 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.008284 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.007862 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.011764 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011983 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.012483 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008858 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.014595 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012146 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013893 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.006898 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.008854 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.007142 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.008549 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.006936 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.012839 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.013235 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.014939 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.015392 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.008699 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.009433 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.017224 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007874 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011783 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.012503 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.014619 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.013916 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.008868 | | 2 1 3 1 | 19 54 1 2 | 114 110 | (-) 52264 | 0.006717 | | 2 1 3 1 | 25 54 1 2 | 120 110 | (-) 52270 | -0.007589 | | 2 1 3 1 | 1 55 1 2 | 96 111 | (-) 52372 | -0.019249 | | 2 1 3 1 | 4 55 1 2 | 99 111 | (-) 52375 | 0.018981 | | 2 1 3 1 | 5 55 1 2 | 100 111 | (-) 52376 | 0.011096 | | 2 1 3 1 | 7 55 1 2 | 102 111 | (-) 52378 | -0.011174 | | 2 1 3 1 | 10 55 1 2 | 105 111 | (-) 52381 | 0.007106 | | 2 1 3 1 | 12 55 1 2 | 107 111 | (-) 52383 | -0.006947 | | 2 1 3 1 | 29 55 1 2 | 124 111 | (-) 52400 | 0.009330 | | 2 1 3 1 | 30 55 1 2 | 125 111 | (-) 52401 | -0.016634 | | 2 1 3 1 | 31 55 1 2 | 126 111 | (-) 52402 | -0.016655 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.011657 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.012209 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.010753 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.011770 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007427 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008815 | | 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | -0.006877 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.008563 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.008150 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013559 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.014170 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.016888 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016560 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010653 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.010763 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.012004 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.013957 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008872 | | 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | -0.006889 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.011964 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012166 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.006909 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.007154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.197207 Printed all double excitations greater than 0.006662 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= 0.454849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381318 10.376193 2 0.385570 10.491902 3 0.454844 12.376926 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.771140282042694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6180 % Double Excitation Contribution (+/-): 0.6044 % / 1.7775 % ||T1||/||T2|| : 6.4017 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 | | 0.530767 | | 2 3 | 2 1 | 97 | | -0.384341 | | 3 2 | 1 1 | 65 | | 0.530766 | | 3 2 | 2 1 | 66 | | -0.384342 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006308 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007135 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009710 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017757 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.018236 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021463 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.021359 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.013092 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006243 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013496 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008345 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007425 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008661 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009288 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015884 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.012991 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.016209 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015078 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018644 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015869 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.018204 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.008940 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.010705 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009104 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.010798 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006627 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006232 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012137 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.012140 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015362 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.014454 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.009947 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009570 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.014834 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.016144 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.013796 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.015368 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009945 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.011378 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.006398 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.007211 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008661 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015884 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.016209 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018644 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.018204 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.010705 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010798 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.009445 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.010372 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.009045 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.010181 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006572 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007615 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009570 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.014834 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.016144 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.013796 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.015368 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009945 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.011378 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010594 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.006313 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.010402 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008754 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013440 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010194 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.012047 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006772 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.008423 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006465 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007665 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006308 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007135 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.006627 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009710 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017758 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.018236 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.021463 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.021359 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.013092 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.006243 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013496 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009288 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010594 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.010402 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013440 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.012047 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.008423 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006398 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007211 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.009445 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.010372 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.009045 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.010181 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006572 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007615 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.008345 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007425 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007665 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.006232 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012137 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.012140 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.015362 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.014454 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.009947 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.012992 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.006313 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.015078 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008754 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.015869 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010194 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.008940 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.006772 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009104 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.197604 Printed all double excitations greater than 0.006173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4995 % Double Excitation Contribution (+/-): 0.6392 % / 1.8613 % ||T1||/||T2|| : 6.2443 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 | | -0.547892 | | 2 3 | 2 1 | 97 | | 0.373809 | | 3 2 | 1 1 | 65 | | 0.547892 | | 3 2 | 2 1 | 66 | | -0.373809 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006534 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007376 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010608 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018816 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.019106 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.022415 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.022194 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.013597 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006468 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013984 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008639 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007681 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009026 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.010008 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016528 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.013809 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.016848 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015986 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.019321 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.016764 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.018837 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.009422 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.011036 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009578 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011128 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006819 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007308 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012756 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.012327 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015417 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.014289 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.009848 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009401 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.015375 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.016732 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.014277 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.015904 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010286 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011764 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.006603 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.007442 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.009026 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016528 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.016848 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.019320 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.018837 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.011036 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011128 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.009212 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.010131 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.008805 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.009926 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006398 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007411 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009401 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.015375 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.016732 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.014277 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.015904 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.010286 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.011764 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010523 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.006457 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.010225 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008991 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013260 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010361 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011725 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006957 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.008232 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006568 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007428 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.006534 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007376 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.006819 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.010608 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018816 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.019106 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.022415 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.022194 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.013597 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.006468 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013984 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.010008 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.010523 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.010225 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.013260 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.011725 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.008231 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006602 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007442 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.009212 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.010131 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008805 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.009926 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006398 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007411 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.008639 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007681 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007428 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007308 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012756 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.012327 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015417 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.014289 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.009848 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.013809 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.006457 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015986 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008991 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.016764 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.010361 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.009422 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.006957 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009578 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.197484 Printed all double excitations greater than 0.006325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2261 % Double Excitation Contribution (+/-): 0.8411 % / 1.9328 % ||T1||/||T2|| : 5.9203 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 | | 0.364398 | | 2 3 | 2 1 | 97 | | 0.424310 | | 3 2 | 1 1 | 65 | | 0.363886 | | 3 2 | 2 1 | 66 | | 0.423628 | | 4 1 | 1 4 | 49 | | 0.511941 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 41 1 1 4 | 181 94 | (+) 18409 | 0.008355 | | 1 2 3 1 | 41 2 1 4 | 181 95 | (+) 18605 | -0.014862 | | 1 2 3 1 | 41 3 1 4 | 181 96 | (+) 18801 | -0.014840 | | 1 2 3 1 | 41 4 1 4 | 181 97 | (+) 18997 | -0.017084 | | 1 2 3 1 | 41 7 1 4 | 181 100 | (+) 19585 | 0.016367 | | 1 2 3 1 | 41 8 1 4 | 181 101 | (+) 19781 | 0.009479 | | 1 2 3 1 | 41 10 1 4 | 181 103 | (+) 20173 | -0.009400 | | 3 1 1 2 | 1 1 4 1 | 94 125 | (+) 24398 | 0.008355 | | 3 1 1 2 | 2 1 4 1 | 95 125 | (+) 24399 | -0.014862 | | 3 1 1 2 | 3 1 4 1 | 96 125 | (+) 24400 | -0.014840 | | 3 1 1 2 | 4 1 4 1 | 97 125 | (+) 24401 | -0.017084 | | 3 1 1 2 | 7 1 4 1 | 100 125 | (+) 24404 | 0.016368 | | 3 1 1 2 | 8 1 4 1 | 101 125 | (+) 24405 | 0.009480 | | 3 1 1 2 | 10 1 4 1 | 103 125 | (+) 24407 | -0.009400 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.017970 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.018796 | | 4 1 1 1 | 4 55 4 2 | 52 111 | (-) 52328 | 0.013913 | | 4 1 1 1 | 9 55 4 2 | 57 111 | (-) 52333 | 0.009753 | | 4 1 1 1 | 1 56 1 2 | 1 112 | (-) 52403 | -0.019249 | | 4 1 1 1 | 4 56 1 2 | 4 112 | (-) 52406 | 0.018981 | | 4 1 1 1 | 5 56 1 2 | 5 112 | (-) 52407 | 0.011096 | | 4 1 1 1 | 7 56 1 2 | 7 112 | (-) 52409 | -0.011174 | | 4 1 1 1 | 10 56 1 2 | 10 112 | (-) 52412 | 0.007106 | | 4 1 1 1 | 12 56 1 2 | 12 112 | (-) 52414 | -0.006947 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.006926 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.012821 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.013216 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014918 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.015370 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.008687 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.009420 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.017199 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.011867 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.010749 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.011999 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.013936 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012996 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.011947 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.013285 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.006943 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.007543 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008138 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.013535 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.014148 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.016860 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016533 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010636 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.010682 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.010742 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.012007 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.009950 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.011250 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007443 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008296 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.011884 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.012016 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.013014 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.013304 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.006952 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.007554 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.011675 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.012229 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.010770 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.011789 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007439 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008829 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.010699 | | 3 1 2 1 | 2 55 1 2 | 66 111 | (-) 52342 | 0.007343 | | 3 1 2 1 | 29 55 1 2 | 93 111 | (-) 52369 | 0.009330 | | 3 1 2 1 | 30 55 1 2 | 94 111 | (-) 52370 | -0.016634 | | 3 1 2 1 | 31 55 1 2 | 95 111 | (-) 52371 | -0.016655 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.010726 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.011990 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.009936 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.011235 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.007432 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.008284 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.007862 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.011764 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011983 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.012483 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008858 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.014596 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012146 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013893 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.006898 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.008854 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.007142 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.008549 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.006936 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.012839 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.013235 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.014939 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.015392 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.008699 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.009433 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.017224 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007874 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011783 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.012503 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.014619 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.013916 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.008868 | | 2 1 3 1 | 19 54 1 2 | 114 110 | (-) 52264 | 0.006717 | | 2 1 3 1 | 25 54 1 2 | 120 110 | (-) 52270 | -0.007589 | | 2 1 3 1 | 1 55 1 2 | 96 111 | (-) 52372 | -0.019249 | | 2 1 3 1 | 4 55 1 2 | 99 111 | (-) 52375 | 0.018981 | | 2 1 3 1 | 5 55 1 2 | 100 111 | (-) 52376 | 0.011096 | | 2 1 3 1 | 7 55 1 2 | 102 111 | (-) 52378 | -0.011174 | | 2 1 3 1 | 10 55 1 2 | 105 111 | (-) 52381 | 0.007106 | | 2 1 3 1 | 12 55 1 2 | 107 111 | (-) 52383 | -0.006947 | | 2 1 3 1 | 29 55 1 2 | 124 111 | (-) 52400 | 0.009330 | | 2 1 3 1 | 30 55 1 2 | 125 111 | (-) 52401 | -0.016634 | | 2 1 3 1 | 31 55 1 2 | 126 111 | (-) 52402 | -0.016655 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.011657 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.012210 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.010753 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.011770 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007427 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008815 | | 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | -0.006877 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.008563 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.008150 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013559 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.014171 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.016888 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016560 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010653 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.010763 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.012004 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.013956 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008872 | | 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | -0.006889 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.011964 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012166 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.006909 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.007154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.197207 Printed all double excitations greater than 0.006662 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= 0.385570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381265 10.374757 2 0.385539 10.491063 Converged root to diff. 0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.840444486542211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6666 % Double Excitation Contribution (+/-): 0.5902 % / 1.7432 % ||T1||/||T2|| : 6.4696 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 | | 0.530973 | | 2 3 | 2 1 | 97 | | -0.384387 | | 3 2 | 1 1 | 65 | | 0.530973 | | 3 2 | 2 1 | 66 | | -0.384388 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006278 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007119 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009508 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017455 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.017976 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021206 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.021199 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.013002 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006219 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013459 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008334 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007424 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008433 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009069 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015549 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.012729 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.015925 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014815 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018364 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015689 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.018033 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.008845 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.010610 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009064 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.010760 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006616 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011948 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.011983 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015203 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.014357 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.009887 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009544 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.014480 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.015806 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.013614 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.015191 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009874 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.011309 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.006374 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.007188 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008433 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015549 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.015926 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018364 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.018033 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.010610 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010760 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.009241 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.010177 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.008938 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.010078 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006530 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007573 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009544 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.014480 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.015806 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.013614 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.015191 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009874 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.011309 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010395 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.006197 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.010238 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008625 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013274 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010087 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011949 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006710 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.008360 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006438 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007641 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006278 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007119 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.006616 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009508 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017455 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.017976 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.021206 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.021199 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.013002 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.006219 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013459 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009069 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010395 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.010238 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013274 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.011949 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.008360 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006374 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007188 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.009241 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.010177 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008938 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.010078 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006530 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007573 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.008334 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007424 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007641 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011948 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.011983 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.015203 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.014357 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.009887 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.012729 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.006197 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014815 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008625 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.015689 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010086 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.008845 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.006710 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009064 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.197653 Printed all double excitations greater than 0.006110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5503 % Double Excitation Contribution (+/-): 0.6240 % / 1.8258 % ||T1||/||T2|| : 6.3104 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 | | -0.548144 | | 2 3 | 2 1 | 97 | | 0.373814 | | 3 2 | 1 1 | 65 | | 0.548143 | | 3 2 | 2 1 | 66 | | -0.373813 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006502 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007358 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010422 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018517 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.018840 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.022154 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.022028 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.013506 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006443 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013947 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008629 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007682 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006313 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008794 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009777 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016185 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.013533 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.016553 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015712 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.019033 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.016577 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.018658 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.009324 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.010939 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009538 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011089 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006808 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007214 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012590 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.012177 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015262 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.014191 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.009788 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009375 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.015006 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.016376 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.014085 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.015717 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010213 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011692 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.006577 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.007417 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.008794 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016185 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.016553 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.019033 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.018658 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.010939 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011089 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.009007 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.009933 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.008696 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.009820 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006355 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007368 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009375 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.015005 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.016376 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.014085 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.015717 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.010213 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.011692 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010332 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.006338 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.010064 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008861 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013098 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010254 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011626 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006894 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.008167 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006540 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007402 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.006502 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007358 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.006808 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.010422 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018517 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.018840 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.022154 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.022028 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.013506 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.006443 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013947 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009777 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.010332 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.010064 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.013098 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.011626 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.008167 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006577 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007417 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.009007 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.009933 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008696 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.009820 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006355 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007368 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.008629 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007682 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006313 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007402 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007214 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012590 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.012177 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015262 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.014191 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.009788 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.013533 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.006338 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015712 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008861 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.016577 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.010254 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.009324 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.006894 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009538 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.197535 Printed all double excitations greater than 0.006261 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.381265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381275 10.375010 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.844709332003532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6696 % Double Excitation Contribution (+/-): 0.5893 % / 1.7411 % ||T1||/||T2|| : 6.4739 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 | | 0.530969 | | 2 3 | 2 1 | 97 | | -0.384402 | | 3 2 | 1 1 | 65 | | 0.530969 | | 3 2 | 2 1 | 66 | | -0.384403 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006274 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007115 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009494 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017436 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.017959 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021190 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.021187 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.012997 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006216 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013456 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008333 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007423 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008421 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009057 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015530 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.012714 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.015907 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014801 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018348 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015678 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.018022 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.008840 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.010606 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009061 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.010758 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006615 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011938 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.011975 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015194 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.014351 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.009883 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009542 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.014463 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.015786 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.013602 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.015179 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009868 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.011302 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.006371 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.007184 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008421 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015530 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.015907 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018348 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.018022 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.010606 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010758 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.009233 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.010168 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.008932 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.010071 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006525 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007569 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009542 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.014463 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.015786 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.013602 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.015179 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009868 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.011302 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010385 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.006190 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.010230 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008616 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013264 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010080 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011942 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.006706 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.008356 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006435 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007638 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006274 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007115 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.006615 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009494 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017437 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.017959 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.021190 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.021187 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.012997 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.006216 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013456 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009057 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010385 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.010230 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013264 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.011942 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.008356 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006371 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007184 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.009233 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.010168 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008932 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.010071 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006525 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007569 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.008333 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007423 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007638 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011938 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.011975 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.015194 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.014351 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.009883 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.012714 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.006190 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014801 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008616 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.015678 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010080 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.008840 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.006706 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009061 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.197656 Printed all double excitations greater than 0.006106 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.8440028645 Total MP2 energy: -107.2141569140 Total CC2 energy: -107.2174364085 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2417087 | 6.57723 | 53048.924 | 92.78 | | ^1A1 | 2 | 0.3215576 | 8.75003 | 70573.727 | 92.61 | | ^1A1 | 3 | 0.3497396 | 9.51690 | 76758.962 | 92.11 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2408689 | 6.55438 | 52864.620 | 97.19 | | ^3A1 | 2 | 0.3193039 | 8.68870 | 70079.096 | 97.11 | | ^3A1 | 3 | 0.3490792 | 9.49893 | 76614.020 | 96.86 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2876545 | 7.82748 | 63132.855 | 93.13 | | ^1B1 | 2 | 0.3133956 | 8.52793 | 68782.389 | 92.71 | | ^1B1 | 3 | 0.3671641 | 9.99104 | 80583.195 | 93.13 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2864141 | 7.79372 | 62860.628 | 97.60 | | ^3B1 | 2 | 0.3123458 | 8.49936 | 68551.968 | 97.16 | | ^3B1 | 3 | 0.3655194 | 9.94629 | 80222.236 | 97.45 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2876545 | 7.82748 | 63132.855 | 93.13 | | ^1B2 | 2 | 0.3133956 | 8.52793 | 68782.389 | 92.71 | | ^1B2 | 3 | 0.3671641 | 9.99104 | 80583.195 | 93.13 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2864141 | 7.79372 | 62860.628 | 97.60 | | ^3B2 | 2 | 0.3123458 | 8.49936 | 68551.968 | 97.16 | | ^3B2 | 3 | 0.3655194 | 9.94629 | 80222.236 | 97.45 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3576575 | 9.73236 | 78496.745 | 93.13 | | ^1A2 | 2 | 0.3588650 | 9.76521 | 78761.753 | 93.31 | | ^1A2 | 3 | 0.4178790 | 11.37107 | 91713.845 | 92.62 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3556584 | 9.67796 | 78057.985 | 97.61 | | ^3A2 | 2 | 0.3585924 | 9.75780 | 78701.934 | 97.49 | | ^3A2 | 3 | 0.4181224 | 11.37769 | 91767.265 | 96.99 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9757277237 2 ^1A1 -106.8958788462 3 ^1A1 -106.8676968405 1 ^3A1 -106.9765674730 2 ^3A1 -106.8981325480 3 ^3A1 -106.8683572451 1 ^1B1 -106.9297819530 2 ^1B1 -106.9040407825 3 ^1B1 -106.8502723512 1 ^3B1 -106.9310223120 2 ^3B1 -106.9050906578 3 ^3B1 -106.8519170053 1 ^1B2 -106.9297819530 2 ^1B2 -106.9040407825 3 ^1B2 -106.8502723512 1 ^3B2 -106.9310223120 2 ^3B2 -106.9050906578 3 ^3B2 -106.8519170053 1 ^1A2 -106.8597789170 2 ^1A2 -106.8585714519 3 ^1A2 -106.7995573796 1 ^3A2 -106.8617780545 2 ^3A2 -106.8588440069 3 ^3A2 -106.7993139784 Total SCF energy: -106.8440028645 Total RSTAR energy: -107.2174364085 Total CCSD energy: -107.2161256168 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2791357 | 7.59567 | 61263.202 | 95.55 | | ^1A1 | 2 | 0.3619881 | 9.85020 | 79447.201 | 95.62 | | ^1A1 | 3 | 0.3975057 | 10.81668 | 87242.412 | 95.64 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2765414 | 7.52508 | 60693.830 | 98.42 | | ^3A1 | 2 | 0.3573237 | 9.72327 | 78423.485 | 98.47 | | ^3A1 | 3 | 0.3740788 | 10.17920 | 82100.803 | 98.72 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3151711 | 8.57624 | 69172.063 | 95.47 | | ^1B1 | 2 | 0.3507638 | 9.54477 | 76983.749 | 95.63 | | ^1B1 | 3 | 0.3971223 | 10.80625 | 87158.270 | 95.66 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3114035 | 8.47372 | 68345.163 | 98.55 | | ^3B1 | 2 | 0.3485402 | 9.48426 | 76495.741 | 98.48 | | ^3B1 | 3 | 0.3944434 | 10.73335 | 86570.322 | 98.55 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3151711 | 8.57624 | 69172.063 | 95.47 | | ^1B2 | 2 | 0.3507638 | 9.54477 | 76983.749 | 95.63 | | ^1B2 | 3 | 0.3971223 | 10.80625 | 87158.270 | 95.66 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3114035 | 8.47372 | 68345.163 | 98.55 | | ^3B2 | 2 | 0.3485402 | 9.48426 | 76495.741 | 98.48 | | ^3B2 | 3 | 0.3944434 | 10.73335 | 86570.322 | 98.55 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3846776 | 10.46761 | 84426.973 | 95.53 | | ^1A2 | 2 | 0.3860644 | 10.50535 | 84731.343 | 95.74 | | ^1A2 | 3 | 0.4571122 | 12.43865 | 100324.521 | 95.61 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3808006 | 10.36211 | 83576.062 | 98.63 | | ^3A2 | 2 | 0.3855558 | 10.49151 | 84619.724 | 98.56 | | ^3A2 | 3 | 0.4553657 | 12.39113 | 99941.221 | 98.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9369899251 2 ^1A1 -106.8541375317 3 ^1A1 -106.8186199379 1 ^3A1 -106.9395841771 2 ^3A1 -106.8588019226 3 ^3A1 -106.8420468293 1 ^1B1 -106.9009545027 2 ^1B1 -106.8653618426 3 ^1B1 -106.8190033159 1 ^3B1 -106.9047221378 2 ^3B1 -106.8675853716 3 ^3B1 -106.8216822037 1 ^1B2 -106.9009545027 2 ^1B2 -106.8653618426 3 ^1B2 -106.8190033159 1 ^3B2 -106.9047221378 2 ^3B2 -106.8675853716 3 ^3B2 -106.8216822037 1 ^1A2 -106.8314480196 2 ^1A2 -106.8300612096 3 ^1A2 -106.7590134608 1 ^3A2 -106.8353250560 2 ^3A2 -106.8305697818 3 ^3A2 -106.7607599049 Total SCF energy: -106.8440028645 Total RSTAR energy: -107.2161256168 Total CC3 energy: -107.2259839545 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2756851 | 7.50177 | 60505.875 | 92.08 | | ^1A1 | 2 | 0.3592428 | 9.77550 | 78844.690 | 92.16 | | ^1A1 | 3 | 0.3944298 | 10.73298 | 86567.333 | 91.91 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2737621 | 7.44945 | 60083.831 | 96.97 | | ^3A1 | 2 | 0.3555276 | 9.67440 | 78029.284 | 97.05 | | ^3A1 | 3 | 0.3753625 | 10.21413 | 82382.548 | 97.83 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3139910 | 8.54413 | 68913.066 | 92.55 | | ^1B1 | 2 | 0.3484663 | 9.48225 | 76479.515 | 92.32 | | ^1B1 | 3 | 0.3966713 | 10.79398 | 87059.289 | 92.79 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3112641 | 8.46993 | 68314.569 | 97.47 | | ^3B1 | 2 | 0.3466865 | 9.43382 | 76088.894 | 97.17 | | ^3B1 | 3 | 0.3943511 | 10.73084 | 86550.067 | 97.44 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3139910 | 8.54413 | 68913.066 | 92.55 | | ^1B2 | 2 | 0.3484663 | 9.48225 | 76479.515 | 92.32 | | ^1B2 | 3 | 0.3966713 | 10.79398 | 87059.289 | 92.79 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3112641 | 8.46993 | 68314.569 | 97.47 | | ^3B2 | 2 | 0.3466865 | 9.43382 | 76088.894 | 97.17 | | ^3B2 | 3 | 0.3943511 | 10.73084 | 86550.067 | 97.44 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3844713 | 10.46200 | 84381.693 | 92.82 | | ^1A2 | 2 | 0.3858994 | 10.50086 | 84695.136 | 93.01 | | ^1A2 | 3 | 0.4555589 | 12.39639 | 99983.620 | 92.18 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3812746 | 10.37501 | 83680.106 | 97.67 | | ^3A2 | 2 | 0.3855395 | 10.49106 | 84616.132 | 97.55 | | ^3A2 | 3 | 0.4548437 | 12.37693 | 99826.646 | 97.23 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9502989024 2 ^1A1 -106.8667411084 3 ^1A1 -106.8315541618 1 ^3A1 -106.9522218749 2 ^3A1 -106.8704563730 3 ^3A1 -106.8506214426 1 ^1B1 -106.9119929176 2 ^1B1 -106.8775176397 3 ^1B1 -106.8293126453 1 ^3B1 -106.9147198709 2 ^3B1 -106.8792974424 3 ^3B1 -106.8316328312 1 ^1B2 -106.9119929176 2 ^1B2 -106.8775176397 3 ^1B2 -106.8293126453 1 ^3B2 -106.9147198709 2 ^3B2 -106.8792974424 3 ^3B2 -106.8316328312 1 ^1A2 -106.8415126690 2 ^1A2 -106.8400845191 3 ^1A2 -106.7704250581 1 ^3A2 -106.8447093320 2 ^3A2 -106.8404444865 3 ^3A2 -106.7711402820 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 52962.772 13295.039 Date and time (Linux) : Thu Jan 23 11:13:16 2020 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 14 hours 42 minutes 50 seconds Total wall time used in DALTON: 3 hours 41 minutes 37 seconds Date and time (Linux) : Thu Jan 23 11:13:16 2020 Host name : nazare066.cluster