************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 22:21:05 2020 Host name : nazare078.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.500 ******************************************************************* *********** 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 0.67424223 Isotope 1 3 : 0.00000000 0.00000000 -1.82575777 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 -1.8257577685 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6742422315 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 : 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 8.967581 0.000000 1.000000 0.000000 IC 8.967581 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 56356.22 MHz ( 1.879841 cm-1) @ Nuclear repulsion energy : 10.800000000000 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 0.59090678 1.50193512 5.00991629 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 4.10 seconds Total CPU time used in HERMIT: 4.38 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 -26.383218 -2.540495 -1.578673 -0.700620 -0.180659 -0.105535 Huckel EWMO eigenvalues for symmetry : 2 -0.738449 -0.121551 Huckel EWMO eigenvalues for symmetry : 3 -0.738449 -0.121551 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 22:21:06 2020 Host name : nazare078.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.13 seconds WALL time used in FORMSUP is 0.55 seconds @ 1 -106.845338288 1.89D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.972190 @ MULPOP Li 0.91; F -0.91; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.942590595 8.23D-01 -9.73D-02 4 1 1 0 Virial theorem: -V/T = 2.009320 @ MULPOP Li 0.53; F -0.53; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.964225487 1.20D-01 -2.16D-02 4 1 1 0 Virial theorem: -V/T = 1.995459 @ MULPOP Li 0.52; F -0.52; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.965488595 2.40D-02 -1.26D-03 4 1 1 0 Virial theorem: -V/T = 1.996666 @ MULPOP Li 0.49; F -0.49; ----------------------------------------------------------------------------- @ 5 -106.965610174 5.43D-03 -1.22D-04 4 1 1 0 Virial theorem: -V/T = 1.996677 @ MULPOP Li 0.49; F -0.49; ----------------------------------------------------------------------------- @ 6 -106.965617609 1.29D-03 -7.44D-06 4 1 1 0 Virial theorem: -V/T = 1.996689 @ MULPOP Li 0.49; F -0.49; ----------------------------------------------------------------------------- @ 7 -106.965618006 2.13D-04 -3.97D-07 4 1 1 0 Virial theorem: -V/T = 1.996692 @ MULPOP Li 0.49; F -0.49; ----------------------------------------------------------------------------- @ 8 -106.965618012 2.77D-05 -6.01D-09 4 1 1 0 Virial theorem: -V/T = 1.996692 @ MULPOP Li 0.49; F -0.49; ----------------------------------------------------------------------------- @ 9 -106.965618012 3.23D-06 -1.02D-10 4 1 1 0 Virial theorem: -V/T = 1.996692 @ MULPOP Li 0.49; F -0.49; ----------------------------------------------------------------------------- @ 10 -106.965618012 7.66D-07 -1.41D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.965618011898 7.66D-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 -26.12129315 -2.40011212 -1.40467913 -0.52644636 -0.00145399 0.04947430 0.05859633 0.13676695 0.17040771 0.18703095 0.22312057 0.35116028 0.43115403 0.45852768 0.46354105 0.50881586 0.62870532 0.73435526 0.80955631 0.90944436 1.00333661 1.13860036 1.21934826 1.25292811 2 B1 -0.50557835 0.03363706 0.11430243 0.19944059 0.30556368 0.46295518 0.49368162 0.58840942 0.67006310 0.93631578 1.07770479 1.25333233 1.36155987 1.36760224 1.47906055 1.55335133 1.94313077 2.51432839 3.06028354 4.37727599 4.76941704 3 B2 -0.50557835 0.03363706 0.11430243 0.19944059 0.30556368 0.46295518 0.49368162 0.58840942 0.67006310 0.93631578 1.07770479 1.25333233 1.36155987 1.36760224 1.47906055 1.55335133 1.94313077 2.51432839 3.06028354 4.37727599 4.76941704 4 A2 0.17040771 0.46354105 0.50881586 1.00333661 1.21934826 1.25292811 1.33733221 1.99255215 2.28366513 4.84057271 5.85365025 12.10311375 12.10740681 15.21751909 15.54257593 31.82711353 E(LUMO) : -0.00145399 au (symmetry 1) - E(HOMO) : -0.50557835 au (symmetry 3) ------------------------------------------ gap : 0.50412437 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.244 0.829 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.965618011898 @ Nuclear repulsion: 10.800000000000 @ Electronic energy: -117.765618011898 @ Final gradient norm: 0.000000766159 Date and time (Linux) : Wed Jan 22 22:21:07 2020 Host name : nazare078.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s -0.0000 -0.9983 -0.0897 0.0331 0.0043 -0.0345 0.0502 2 Li :s -0.0001 -0.0212 0.0808 -0.1797 0.1054 -0.0811 -0.0480 3 Li :s -0.0002 -0.0371 0.0903 -0.1743 9.9328 -12.7278 35.7264 4 Li :s -0.0004 0.0267 -0.0018 0.0738 -17.6686 23.1134 -63.4293 5 Li :s 0.0000 -0.0012 0.0003 -0.0036 2.6012 -2.6965 6.2693 6 Li :pz 0.0000 0.0203 0.0507 -0.1134 -0.0219 -0.0022 0.0333 7 Li :pz -0.0003 0.0042 -0.0221 -0.0476 -0.0705 0.4699 0.1714 8 Li :pz 0.0000 -0.0016 0.0020 0.0222 -0.0039 0.9391 0.9204 9 Li :pz -0.0000 0.0004 -0.0004 -0.0007 -0.4559 -1.3446 -0.6606 10 Li :dxx -0.0000 0.0009 -0.0033 0.0095 -0.0315 -0.0200 -0.0767 11 Li :dyy -0.0000 0.0009 -0.0033 0.0095 -0.0315 -0.0200 -0.0767 12 Li :dzz 0.0000 0.0065 0.0120 -0.0218 0.0107 0.2272 -0.0012 13 Li :dxx 0.0001 0.0063 -0.0143 0.0202 0.1514 -0.0037 0.3529 14 Li :dyy 0.0001 0.0063 -0.0143 0.0202 0.1514 -0.0037 0.3529 15 Li :dzz -0.0001 0.0067 -0.0171 0.0080 0.0044 -0.6094 0.2390 16 Li :dxx 0.0001 -0.0032 -0.0012 -0.0091 1.9148 -2.6175 6.9483 17 Li :dyy 0.0001 -0.0032 -0.0012 -0.0091 1.9148 -2.6175 6.9483 18 Li :dzz 0.0001 -0.0038 0.0017 0.0111 1.9772 -2.3980 6.9236 19 Li :fxxz -0.0000 -0.0006 0.0035 0.0038 -0.0032 -0.0375 -0.0133 20 Li :fyyz -0.0000 -0.0006 0.0035 0.0038 -0.0032 -0.0375 -0.0133 21 Li :fzzz 0.0000 0.0018 0.0100 -0.0106 0.0048 0.0292 0.0223 22 Li :fxxz 0.0000 0.0002 0.0020 -0.0001 -0.0079 -0.0886 -0.0437 23 Li :fyyz 0.0000 0.0002 0.0020 -0.0001 -0.0079 -0.0886 -0.0437 24 Li :fzzz -0.0000 -0.0002 0.0034 0.0048 -0.0117 -0.1030 -0.0563 25 Li :g500 -0.0000 -0.0004 0.0003 -0.0003 -0.0072 -0.0091 -0.0135 26 Li :g500 -0.0000 -0.0007 0.0006 -0.0007 -0.0144 -0.0181 -0.0269 27 Li :g500 -0.0000 -0.0007 0.0014 0.0003 -0.0037 0.0316 -0.0188 28 Li :g500 -0.0000 -0.0004 0.0003 -0.0003 -0.0072 -0.0091 -0.0135 29 Li :g500 -0.0000 -0.0007 0.0014 0.0003 -0.0037 0.0316 -0.0188 30 Li :g500 0.0000 0.0001 0.0025 -0.0015 0.0052 0.0527 0.0016 31 F :s -1.0018 0.0012 -0.0083 -0.0012 0.0008 0.0027 0.0025 32 F :s -0.0073 -0.0621 0.9384 0.0534 -0.0202 0.0493 0.0328 33 F :s -0.0002 0.0016 0.0042 0.0145 -0.0120 -0.0357 -0.0332 34 F :s 0.0025 0.0002 -0.0079 -0.0057 -0.0226 -0.0326 -0.0404 35 F :s 0.0041 -0.0183 -0.0499 0.0864 0.0659 -0.2680 0.0266 36 F :pz 0.0013 0.0364 -0.0416 0.9502 0.0043 0.0235 -0.0073 37 F :pz -0.0007 -0.0033 0.0037 0.0035 -0.0109 -0.0754 -0.0431 38 F :pz -0.0005 0.0120 -0.0084 -0.0638 0.0481 0.3224 0.1838 39 F :pz -0.0005 0.0005 0.0133 0.0243 -0.0161 0.0943 0.0156 46 F :dxx -0.0003 0.0009 0.0044 0.0093 -0.0122 -0.0314 -0.0324 47 F :dyy -0.0003 0.0009 0.0044 0.0093 -0.0122 -0.0314 -0.0324 48 F :dzz -0.0003 -0.0032 0.0117 -0.0007 -0.0123 -0.0429 -0.0330 52 F :fxxz 0.0000 -0.0014 0.0009 0.0057 -0.0049 -0.0311 -0.0176 53 F :fyyz 0.0000 -0.0014 0.0009 0.0057 -0.0049 -0.0311 -0.0176 54 F :fzzz 0.0000 -0.0005 -0.0006 0.0084 -0.0047 -0.0306 -0.0179 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0591 -0.0000 0.0538 0.0036 0.0933 0.0760 0.2332 2 Li :s 0.0967 -0.0000 0.2634 -0.0821 0.0473 -0.0667 0.5140 3 Li :s 26.8675 -0.0000 61.2464 -0.7334 47.4739 40.4853 -39.1077 4 Li :s -49.7981 0.0000-103.5961 4.1818 -88.1581 -76.1787 54.5501 5 Li :s 3.6710 -0.0000 6.6640 -0.0721 4.4129 3.5400 -2.6426 6 Li :pz 0.0050 -0.0000 -0.0508 -0.0098 0.0882 0.0147 -0.0502 7 Li :pz -2.2738 0.0000 0.8778 2.5553 -4.4706 -4.1852 -10.8140 8 Li :pz -1.8205 0.0000 0.9429 -2.2299 -1.8377 0.8092 -1.5262 9 Li :pz 0.9162 0.0000 -0.3712 0.8120 0.5450 -0.2414 0.4236 10 Li :dxx -0.1464 0.4100 0.0005 0.2780 -0.0769 0.3760 -0.1223 11 Li :dyy -0.1464 -0.4100 0.0005 0.2780 -0.0769 0.3760 -0.1223 12 Li :dzz -0.1675 0.0000 0.0238 -0.3895 -0.2940 -0.7907 -1.9027 13 Li :dxx 1.0066 -1.8409 -0.0834 -1.4337 1.1396 -1.3871 1.6229 14 Li :dyy 1.0066 1.8409 -0.0834 -1.4337 1.1396 -1.3871 1.6229 15 Li :dzz -0.4153 0.0000 0.7289 2.0037 -1.3507 2.2831 3.1345 16 Li :dxx 5.4019 0.9108 12.1992 -0.1598 10.7175 9.9645 -6.6785 17 Li :dyy 5.4019 -0.9108 12.1992 -0.1598 10.7175 9.9645 -6.6785 18 Li :dzz 6.3154 -0.0000 11.6995 -1.5129 11.4729 9.1201 -6.8550 19 Li :fxxz 0.1108 0.0139 -0.0556 -0.0035 0.2257 0.0217 0.2861 20 Li :fyyz 0.1108 -0.0139 -0.0556 -0.0035 0.2257 0.0217 0.2861 21 Li :fzzz -0.0517 -0.0000 0.0499 -0.0476 -0.1235 -0.0322 -0.2889 22 Li :fxxz 0.3055 -0.0410 -0.1955 -0.1277 0.6574 0.5042 1.5227 23 Li :fyyz 0.3055 0.0410 -0.1955 -0.1277 0.6574 0.5042 1.5227 24 Li :fzzz 0.2657 -0.0000 -0.1704 0.1296 0.5801 -0.1345 0.6804 25 Li :g500 -0.0472 0.1400 0.0208 0.0895 -0.0311 0.1474 -0.0431 26 Li :g500 -0.0945 -0.0000 0.0416 0.1791 -0.0621 0.2947 -0.0863 27 Li :g500 -0.0154 0.1403 -0.0047 -0.0276 0.0542 -0.0774 -0.3914 28 Li :g500 -0.0472 -0.1400 0.0208 0.0895 -0.0311 0.1474 -0.0431 29 Li :g500 -0.0154 -0.1403 -0.0047 -0.0276 0.0542 -0.0774 -0.3914 30 Li :g500 0.0027 -0.0000 -0.0041 -0.1159 0.0226 -0.2717 -0.5062 31 F :s 0.0024 -0.0000 0.0014 -0.0186 0.0033 0.0261 0.0237 32 F :s 0.0776 -0.0000 -0.0083 0.0443 -0.1125 0.1605 0.0567 33 F :s -0.0202 0.0000 -0.0209 0.2649 -0.0502 -0.3311 -0.2980 34 F :s -0.1735 0.0000 0.0391 0.5998 -0.3890 -0.7732 -1.1111 35 F :s 2.4650 -0.0000 -1.1232 -3.7887 5.1420 6.8858 13.5074 36 F :pz -0.0403 0.0000 0.0619 0.1000 0.0348 -0.0341 0.1322 37 F :pz 0.1406 -0.0000 -0.0929 0.1630 0.2795 -0.0325 0.4276 38 F :pz -0.5754 0.0000 0.3870 -0.7241 -1.1574 0.1351 -1.8073 39 F :pz -0.6190 0.0000 0.3078 0.8562 -1.3123 -1.2011 -2.7638 42 F :dzz -0.0013 0.0000 -0.0005 0.0078 -0.0033 -0.0090 -0.0102 43 F :dxx -0.0030 0.0002 -0.0009 0.0201 -0.0057 -0.0239 -0.0222 44 F :dyy -0.0030 -0.0002 -0.0009 0.0201 -0.0057 -0.0239 -0.0222 45 F :dzz 0.0015 -0.0000 -0.0029 0.0184 0.0009 -0.0259 -0.0213 46 F :dxx -0.0581 0.0010 -0.0043 0.2974 -0.1197 -0.3634 -0.4023 47 F :dyy -0.0581 -0.0010 -0.0043 0.2974 -0.1197 -0.3634 -0.4023 48 F :dzz 0.0013 0.0000 -0.0273 0.2816 -0.0149 -0.3778 -0.3321 52 F :fxxz 0.0527 0.0002 -0.0365 0.0728 0.1052 -0.0094 0.1723 53 F :fyyz 0.0527 -0.0002 -0.0365 0.0728 0.1052 -0.0094 0.1723 54 F :fzzz 0.0505 -0.0000 -0.0352 0.0732 0.1029 -0.0123 0.1685 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.0470 -0.0066 0.0509 0.0040 -0.0920 -0.0067 0.0000 2 Li :px -0.0447 -0.1656 -0.3793 -0.2886 -1.5991 -0.0363 0.0000 3 Li :px -0.0269 0.6212 2.1745 1.1442 2.5499 0.1394 -0.0000 4 Li :px 0.0036 -1.3281 -1.2441 -0.4508 -0.8559 -0.0453 -0.0000 5 Li :dxz -0.0258 0.0984 -0.2154 0.8941 -0.4185 1.0276 0.0000 6 Li :dxz 0.0025 -0.4144 0.9469 -3.9854 2.0788 -4.7510 0.0000 7 Li :dxz -0.0258 0.2099 -0.6032 1.7778 -0.5714 1.1399 -0.0000 8 Li :fxxx 0.0007 0.0098 0.0308 0.0060 0.0769 0.0732 -0.0828 9 Li :fxyy 0.0007 0.0098 0.0308 0.0060 0.0769 0.0732 0.2484 10 Li :fxzz -0.0088 0.0144 0.0331 0.0706 0.0757 -0.2046 0.0000 11 Li :fxxx 0.0002 -0.0264 -0.0730 -0.0249 -0.2102 -0.1907 0.2635 12 Li :fxyy 0.0002 -0.0264 -0.0730 -0.0249 -0.2102 -0.1907 -0.7906 13 Li :fxzz -0.0019 -0.0290 -0.0667 -0.1764 -0.1775 0.8133 -0.0000 14 Li :g500 -0.0000 0.0319 -0.0733 0.3001 -0.1526 0.3815 -0.0067 15 Li :g500 -0.0000 0.0319 -0.0733 0.3001 -0.1526 0.3815 0.0202 16 Li :g500 -0.0023 0.0330 -0.0716 0.3038 -0.1497 0.3874 -0.0000 17 F :px -0.9119 0.0556 -0.1027 -0.1618 0.1574 0.0402 0.0000 18 F :px 0.0067 0.0076 0.0053 0.0410 0.0181 -0.1405 -0.0000 19 F :px 0.0070 -0.0337 -0.0236 -0.1617 -0.0855 0.5861 0.0000 20 F :px -0.0406 0.0168 -0.0243 0.0299 0.0735 -0.6359 -0.0000 23 F :dxz 0.0126 0.0034 0.0037 0.0280 0.0180 -0.0455 0.0000 27 F :fxxx -0.0013 0.0033 0.0023 0.0150 0.0090 -0.0583 0.0007 28 F :fxyy -0.0013 0.0033 0.0023 0.0150 0.0090 -0.0583 -0.0020 29 F :fxzz -0.0040 0.0038 0.0019 0.0155 0.0087 -0.0476 -0.0000 Orbital 8 9 10 11 1 Li :px 0.0048 0.3359 0.0136 -0.0912 2 Li :px -1.0863 0.2282 -2.3890 1.3695 3 Li :px 0.7790 2.2121 0.1549 -0.1030 4 Li :px -0.2038 -0.5990 -0.0319 0.0180 5 Li :dxz 1.8881 -0.4593 -1.4384 -2.4431 6 Li :dxz -8.7564 2.0862 3.1973 10.6297 7 Li :dxz 1.2939 -0.2391 -0.8435 -1.0158 8 Li :fxxx -0.0258 0.1738 0.0715 -0.1164 9 Li :fxyy -0.0258 0.1738 0.0715 -0.1164 10 Li :fxzz 0.2716 0.1776 -0.2104 0.5066 11 Li :fxxx 0.0840 -0.5176 0.1825 -0.0377 12 Li :fxyy 0.0840 -0.5176 0.1825 -0.0377 13 Li :fxzz -0.9741 -0.2907 -0.6660 0.1717 14 Li :g500 0.6219 -0.1612 -0.4549 -0.9019 15 Li :g500 0.6219 -0.1612 -0.4549 -0.9019 16 Li :g500 0.6175 -0.1426 -0.5554 -0.8595 17 F :px 0.3053 -0.1049 -0.2015 0.3468 18 F :px 0.3501 -0.0317 0.6361 -0.5327 19 F :px -1.4857 0.1361 -2.8611 2.4129 20 F :px 1.7168 -0.5397 4.4117 -2.9577 22 F :dxz 0.0053 -0.0027 -0.0037 0.0203 23 F :dxz 0.0447 0.0202 -0.1468 0.2077 24 F :fxxx 0.0045 -0.0006 0.0114 -0.0103 25 F :fxyy 0.0045 -0.0006 0.0114 -0.0103 26 F :fxzz 0.0050 -0.0006 0.0118 -0.0073 27 F :fxxx 0.1476 -0.0150 0.2894 -0.2395 28 F :fxyy 0.1476 -0.0150 0.2894 -0.2395 29 F :fxzz 0.1467 -0.0118 0.2878 -0.2581 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.0470 -0.0066 0.0509 0.0040 -0.0920 -0.0067 0.0000 2 Li :py -0.0447 -0.1656 -0.3793 -0.2886 -1.5991 -0.0363 0.0000 3 Li :py -0.0269 0.6212 2.1745 1.1442 2.5499 0.1394 -0.0000 4 Li :py 0.0036 -1.3281 -1.2441 -0.4508 -0.8559 -0.0453 -0.0000 5 Li :dyz -0.0258 0.0984 -0.2154 0.8941 -0.4185 1.0276 0.0000 6 Li :dyz 0.0025 -0.4144 0.9469 -3.9854 2.0788 -4.7510 0.0000 7 Li :dyz -0.0258 0.2099 -0.6032 1.7778 -0.5714 1.1399 -0.0000 8 Li :fxxy 0.0007 0.0098 0.0308 0.0060 0.0769 0.0732 0.2484 9 Li :fyyy 0.0007 0.0098 0.0308 0.0060 0.0769 0.0732 -0.0828 10 Li :fyzz -0.0088 0.0144 0.0331 0.0706 0.0757 -0.2046 0.0000 11 Li :fxxy 0.0002 -0.0264 -0.0730 -0.0249 -0.2102 -0.1907 -0.7906 12 Li :fyyy 0.0002 -0.0264 -0.0730 -0.0249 -0.2102 -0.1907 0.2635 13 Li :fyzz -0.0019 -0.0290 -0.0667 -0.1764 -0.1775 0.8133 -0.0000 14 Li :g500 -0.0000 0.0319 -0.0733 0.3001 -0.1526 0.3815 0.0202 15 Li :g500 -0.0000 0.0319 -0.0733 0.3001 -0.1526 0.3815 -0.0067 16 Li :g500 -0.0023 0.0330 -0.0716 0.3038 -0.1497 0.3874 0.0000 17 F :py -0.9119 0.0556 -0.1027 -0.1618 0.1574 0.0402 0.0000 18 F :py 0.0067 0.0076 0.0053 0.0410 0.0181 -0.1405 -0.0000 19 F :py 0.0070 -0.0337 -0.0236 -0.1617 -0.0855 0.5861 -0.0000 20 F :py -0.0406 0.0168 -0.0243 0.0299 0.0735 -0.6359 -0.0000 23 F :dyz 0.0126 0.0034 0.0037 0.0280 0.0180 -0.0455 0.0000 27 F :fxxy -0.0013 0.0033 0.0023 0.0150 0.0090 -0.0583 -0.0020 28 F :fyyy -0.0013 0.0033 0.0023 0.0150 0.0090 -0.0583 0.0007 29 F :fyzz -0.0040 0.0038 0.0019 0.0155 0.0087 -0.0476 -0.0000 Orbital 8 9 10 11 1 Li :py 0.0048 0.3359 0.0136 -0.0912 2 Li :py -1.0863 0.2282 -2.3890 1.3695 3 Li :py 0.7790 2.2121 0.1549 -0.1030 4 Li :py -0.2038 -0.5990 -0.0319 0.0180 5 Li :dyz 1.8881 -0.4593 -1.4384 -2.4431 6 Li :dyz -8.7564 2.0862 3.1973 10.6297 7 Li :dyz 1.2939 -0.2391 -0.8435 -1.0158 8 Li :fxxy -0.0258 0.1738 0.0715 -0.1164 9 Li :fyyy -0.0258 0.1738 0.0715 -0.1164 10 Li :fyzz 0.2716 0.1776 -0.2104 0.5066 11 Li :fxxy 0.0840 -0.5176 0.1825 -0.0377 12 Li :fyyy 0.0840 -0.5176 0.1825 -0.0377 13 Li :fyzz -0.9741 -0.2907 -0.6660 0.1717 14 Li :g500 0.6219 -0.1612 -0.4549 -0.9019 15 Li :g500 0.6219 -0.1612 -0.4549 -0.9019 16 Li :g500 0.6175 -0.1426 -0.5554 -0.8595 17 F :py 0.3053 -0.1049 -0.2015 0.3468 18 F :py 0.3501 -0.0317 0.6361 -0.5327 19 F :py -1.4857 0.1361 -2.8611 2.4129 20 F :py 1.7168 -0.5397 4.4117 -2.9577 22 F :dyz 0.0053 -0.0027 -0.0037 0.0203 23 F :dyz 0.0447 0.0202 -0.1468 0.2077 24 F :fxxy 0.0045 -0.0006 0.0114 -0.0103 25 F :fyyy 0.0045 -0.0006 0.0114 -0.0103 26 F :fyzz 0.0050 -0.0006 0.0118 -0.0073 27 F :fxxy 0.1476 -0.0150 0.2894 -0.2395 28 F :fyyy 0.1476 -0.0150 0.2894 -0.2395 29 F :fyzz 0.1467 -0.0118 0.2878 -0.2581 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.8200 1.6982 -0.8177 -3.0846 -0.1008 -0.0000 0.1775 2 Li :dxy -3.6819 -7.8378 3.8245 11.5180 0.4811 0.0000 -0.6118 3 Li :dxy 1.8216 1.6528 -0.7442 -1.4387 -0.0585 -0.0000 0.0656 4 Li :fxyz 0.0278 -0.1677 -0.3782 0.1134 0.0534 -0.0000 1.5742 5 Li :fxyz -0.0819 0.5969 1.1393 -0.0562 0.0279 0.0000 -1.0318 6 Li :g500 0.2800 0.5931 -0.2816 -1.0733 -0.1591 -0.2887 0.0598 7 Li :g500 0.2800 0.5931 -0.2816 -1.0733 -0.1591 0.2887 0.0598 8 Li :g500 0.2806 0.5793 -0.3178 -1.1032 0.6429 -0.0000 0.0434 9 F :dxy 0.0004 -0.0006 0.0010 -0.0022 0.0112 0.0000 0.0075 11 F :dxy 0.0019 -0.0015 0.0364 -0.0058 -0.1253 -0.0000 0.0474 13 F :fxyz 0.0004 -0.0058 -0.0137 0.0041 0.0384 -0.0000 0.0242 Orbital 8 9 10 1 Li :dxy 0.8265 -0.3110 0.1883 2 Li :dxy -9.8867 0.1570 0.2163 3 Li :dxy 0.9529 0.0005 -0.0120 4 Li :fxyz 0.0568 -0.7998 0.3482 5 Li :fxyz -0.0098 0.1649 -0.2155 6 Li :g500 1.0893 0.0356 -0.0435 7 Li :g500 1.0893 0.0356 -0.0435 8 Li :g500 1.1242 -0.4519 0.0244 9 F :dxy -0.0001 -0.0022 -0.0382 10 F :dxy -0.0102 0.1514 -0.0282 11 F :dxy -0.0928 1.4729 -0.0340 12 F :fxyz 0.0008 0.0007 -0.0918 13 F :fxyz 0.0040 0.0075 1.0533 14 F :g500 0.0018 -0.0312 -0.0255 15 F :g500 0.0018 -0.0312 -0.0255 16 F :g500 0.0021 -0.0302 -0.0276 Total CPU time used in SIRIUS : 2.35 seconds Total wall time used in SIRIUS : 0.86 seconds Date and time (Linux) : Wed Jan 22 22:21:07 2020 Host name : nazare078.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster MP2 energy : -107.3361116383505305 Iter. 1: Coupled cluster CC2 energy : -107.3359936686519802 Iter. 2: Coupled cluster CC2 energy : -107.3390100998148000 Iter. 3: Coupled cluster CC2 energy : -107.3399511739928585 Iter. 4: Coupled cluster CC2 energy : -107.3398041363406179 Iter. 5: Coupled cluster CC2 energy : -107.3397896900931983 Iter. 6: Coupled cluster CC2 energy : -107.3398098125912128 Iter. 7: Coupled cluster CC2 energy : -107.3398124169607115 Iter. 8: Coupled cluster CC2 energy : -107.3398113258810440 Iter. 9: Coupled cluster CC2 energy : -107.3398112486237324 Iter. 10: Coupled cluster CC2 energy : -107.3398111699788160 Iter. 11: Coupled cluster CC2 energy : -107.3398111339158447 Iter. 12: Coupled cluster CC2 energy : -107.3398111538856341 Iter. 13: Coupled cluster CC2 energy : -107.3398111560596817 CC2 energy converged to within 0.10D-07 is -107.339811156060 Final 2-norm of the CC vector function: 3.77126963D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9656180119 Total MP2 energy: -107.3361116384 Total CC2 energy: -107.3398111561 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87940 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.256 Start vector guessed from diagonal ... selected element no.225 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2415062555 6.5717195079 2 0.3137277763 8.5369670588 3 0.3200810564 8.7098486031 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.098304900546779 @@ 1 2 -107.026083379737258 @@ 1 3 -107.019730099693291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3908 % Double Excitation Contribution : 7.6092 % ||T1||/||T2|| : 3.4845 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 | | 0.797328 | | 1 1 | 3 4 | 171 | | -0.439906 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.058066 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.061177 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.058066 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.061177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9184 Printed all single excitations greater than 0.192240 Printed all double excitations greater than 0.055170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8149 % Double Excitation Contribution : 7.1851 % ||T1||/||T2|| : 3.5941 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 | | -0.571332 | | 2 2 | 2 1 | 226 | | 0.328967 | | 3 3 | 1 1 | 256 | | 0.571332 | | 3 3 | 2 1 | 257 | | -0.328967 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.054614 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.054614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.192681 Printed all double excitations greater than 0.053610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0237 % Double Excitation Contribution : 7.9763 % ||T1||/||T2|| : 3.3966 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 | | 0.355515 | | 2 2 | 1 1 | 225 | | 0.544388 | | 2 2 | 2 1 | 226 | | -0.262924 | | 3 3 | 1 1 | 256 | | 0.544388 | | 3 3 | 2 1 | 257 | | -0.262924 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 24 4 3 | 170 136 | 14501 | -0.011366 | | 1 1 1 1 | 6 2 4 4 | 174 170 | 15221 | 0.011394 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.023500 | | 1 1 1 1 | 10 2 4 4 | 178 170 | 15923 | 0.020513 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.017699 | | 1 1 1 1 | 16 2 4 4 | 184 170 | 17006 | 0.017151 | | 1 1 1 1 | 18 2 4 4 | 186 170 | 17375 | 0.019679 | | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.011452 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.012094 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.013853 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | -0.014526 | | 2 1 2 1 | 2 2 1 4 | 226 170 | 25595 | 0.018423 | | 2 1 2 1 | 3 2 1 4 | 227 170 | 25821 | 0.026525 | | 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | -0.020699 | | 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | -0.028419 | | 2 1 2 1 | 9 2 1 4 | 233 170 | 27198 | 0.011767 | | 2 1 2 1 | 10 2 1 4 | 234 170 | 27431 | -0.015817 | | 2 1 2 1 | 1 4 1 4 | 225 172 | 25372 | -0.011411 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.011315 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.023970 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.014009 | | 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | 0.025044 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.021502 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | 0.021958 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.024272 | | 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | -0.013596 | | 2 1 2 1 | 1 29 1 4 | 225 197 | 25397 | -0.013459 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.011452 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.012094 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.013853 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.014526 | | 3 1 3 1 | 2 2 1 4 | 257 170 | 33066 | 0.018423 | | 3 1 3 1 | 3 2 1 4 | 258 170 | 33323 | 0.026525 | | 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | -0.020699 | | 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | -0.028419 | | 3 1 3 1 | 9 2 1 4 | 264 170 | 34886 | 0.011767 | | 3 1 3 1 | 10 2 1 4 | 265 170 | 35150 | -0.015817 | | 3 1 3 1 | 1 4 1 4 | 256 172 | 32812 | -0.011411 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.011315 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.023970 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.014009 | | 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | 0.025044 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.021502 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.021958 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.024272 | | 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | -0.013596 | | 3 1 3 1 | 1 29 1 4 | 256 197 | 32837 | -0.013459 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.026033 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.050590 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.049695 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.040459 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.045965 | | 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | 0.013445 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.019662 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.026296 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.013395 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.015799 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.013171 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.018410 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.023239 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.022788 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.019275 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.011607 | | 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.044857 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.043346 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.042698 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.034693 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.040080 | | 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | 0.011430 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.017005 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.022893 | | 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | 0.011704 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.014466 | | 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | 0.011619 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.043346 | | 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.030935 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.019477 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.019017 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.016587 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.042698 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.019477 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.034693 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.019017 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.040080 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.016587 | | 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.011430 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.017005 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.022893 | | 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.011704 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.014466 | | 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | 0.011619 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.026033 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.050590 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.049695 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.040459 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.045965 | | 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.013445 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.019662 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.026296 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.013395 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.015799 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.013171 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.018410 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.023239 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.022788 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.019275 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.011607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.191858 Printed all double excitations greater than 0.011297 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.256 Start vector guessed from diagonal ... selected element no.225 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2407697646 6.5516785695 2 0.3080067568 8.3812901982 3 0.3120197797 8.4904901057 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.099041391503292 @@ 1 2 -107.031804399273597 @@ 1 3 -107.027791376391150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9272 % Double Excitation Contribution (+/-): 1.1210 % / 1.9518 % ||T1||/||T2|| : 5.6164 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 | | 0.811799 | | 1 1 | 3 4 | 171 | | -0.450588 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.009364 | | 1 1 1 1 | 24 1 4 3 | 192 113 | (+) 18449 | 0.008545 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.008542 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009011 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.010338 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.010602 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.012837 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | -0.008136 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.010686 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.021912 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.011603 | | 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.020778 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.019515 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | -0.009579 | | 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | 0.007162 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.020222 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.020962 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.013927 | | 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.007334 | | 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.012380 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.010904 | | 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | -0.010447 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.010240 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.011162 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.010877 | | 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | 0.008267 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.014265 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.016449 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.022501 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.025949 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.026842 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.029517 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.024063 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.027061 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.028270 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.031116 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.009650 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.010223 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.010485 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.010990 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.016966 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.018012 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.008865 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.009248 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.011454 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.013048 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | 0.007912 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | 0.007567 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.007577 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.008545 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.007131 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.008435 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.011485 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.013956 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.013354 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.014865 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.013217 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.015374 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.014689 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.016241 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.009248 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.009779 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007142 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.014265 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.016449 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.022501 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.025949 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.026842 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.029517 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.024063 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.027061 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.028270 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.031116 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.009650 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.010223 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.010485 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.010990 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.016966 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.018012 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.008865 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.009248 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.011454 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.013048 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | 0.007912 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | 0.007567 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.007577 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.008545 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.007131 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.008435 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.011485 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.013956 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.013354 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.014865 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.013217 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.015374 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.014689 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.016241 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.009248 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.009779 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.196903 Printed all double excitations greater than 0.007012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5959 % Double Excitation Contribution (+/-): 0.9565 % / 1.4475 % ||T1||/||T2|| : 6.3715 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 | | 0.556308 | | 2 2 | 2 1 | 226 | | -0.355203 | | 3 3 | 1 1 | 256 | | 0.556308 | | 3 3 | 2 1 | 257 | | -0.355203 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.006972 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (+) 25336 | -0.006906 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | 0.007330 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.006384 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.012506 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.013071 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.006762 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.006414 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.006365 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.006728 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | 0.011902 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | -0.012544 | | 2 1 2 1 | 2 10 1 4 | 226 178 | (+) 25603 | -0.006393 | | 2 1 2 1 | 2 10 1 4 | 226 178 | (-) 25603 | 0.006716 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.010012 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.010744 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.010512 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.011055 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006497 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006783 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011541 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.012170 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.006459 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.006834 | | 2 1 2 1 | 1 22 1 4 | 225 190 | (+) 25390 | -0.006518 | | 2 1 2 1 | 1 22 1 4 | 225 190 | (-) 25390 | 0.006894 | | 2 1 2 1 | 1 29 1 4 | 225 197 | (+) 25397 | -0.006376 | | 2 1 2 1 | 1 29 1 4 | 225 197 | (-) 25397 | 0.006789 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | -0.006972 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (+) 32776 | -0.006906 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | 0.007330 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.006384 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.012506 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.013071 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.006762 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.006414 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.006365 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.006728 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | 0.011902 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | -0.012544 | | 3 1 3 1 | 2 10 1 4 | 257 178 | (+) 33074 | -0.006393 | | 3 1 3 1 | 2 10 1 4 | 257 178 | (-) 33074 | 0.006716 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.010012 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.010744 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.010512 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.011055 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006497 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.006783 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.011541 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.012170 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.006459 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.006834 | | 3 1 3 1 | 1 22 1 4 | 256 190 | (+) 32830 | -0.006518 | | 3 1 3 1 | 1 22 1 4 | 256 190 | (-) 32830 | 0.006894 | | 3 1 3 1 | 1 29 1 4 | 256 197 | (+) 32837 | -0.006376 | | 3 1 3 1 | 1 29 1 4 | 256 197 | (-) 32837 | 0.006789 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.012260 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.021152 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.017770 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023532 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.006939 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.010027 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013753 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.007055 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.008382 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.006813 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.009406 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.009177 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.013661 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008559 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.020490 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.021125 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.010632 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.020531 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.018373 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.016730 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.015338 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.018862 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.020508 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.007828 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.008646 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.010653 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.011967 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | 0.006894 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.007631 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.021125 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.010632 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.018131 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.012751 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.008146 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.012114 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.007892 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.010610 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011798 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007409 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.020531 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.018373 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.012751 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.008146 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.007487 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.016730 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.015338 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.012114 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.007892 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.006279 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.018862 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.020508 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.010610 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.011798 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.007828 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.008646 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.010653 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.011967 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007409 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | 0.006894 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.007631 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.012260 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.021152 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.017770 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.023532 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | 0.006939 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.010027 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.013753 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.007055 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.008382 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | 0.006813 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.009406 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.009177 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.013661 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.008559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.197581 Printed all double excitations greater than 0.006202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4420 % Double Excitation Contribution (+/-): 0.7548 % / 1.8032 % ||T1||/||T2|| : 6.1719 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 | | 0.575292 | | 2 2 | 2 1 | 226 | | -0.344033 | | 3 3 | 1 1 | 256 | | -0.575292 | | 3 3 | 2 1 | 257 | | 0.344033 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.007270 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (+) 25336 | -0.007172 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | 0.007610 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.006701 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.012787 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.013983 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.006737 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.006554 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.006988 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | 0.012264 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | -0.013144 | | 2 1 2 1 | 2 10 1 4 | 226 178 | (-) 25603 | 0.006653 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.010433 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.011209 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.010892 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.011513 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006663 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011971 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.012657 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.006656 | | 2 1 2 1 | 1 22 1 4 | 225 190 | (+) 25390 | -0.006775 | | 2 1 2 1 | 1 22 1 4 | 225 190 | (-) 25390 | 0.007150 | | 2 1 2 1 | 1 29 1 4 | 225 197 | (+) 25397 | -0.006630 | | 2 1 2 1 | 1 29 1 4 | 225 197 | (-) 25397 | 0.007035 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.007270 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (+) 32776 | 0.007172 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | -0.007610 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.006701 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.012787 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.013983 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.006737 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.006554 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.006988 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | -0.012264 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | 0.013144 | | 3 1 3 1 | 2 10 1 4 | 257 178 | (-) 33074 | -0.006653 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.010433 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.011209 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.010892 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.011513 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.006663 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011971 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.012657 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.006656 | | 3 1 3 1 | 1 22 1 4 | 256 190 | (+) 32830 | 0.006775 | | 3 1 3 1 | 1 22 1 4 | 256 190 | (-) 32830 | -0.007150 | | 3 1 3 1 | 1 29 1 4 | 256 197 | (+) 32837 | 0.006630 | | 3 1 3 1 | 1 29 1 4 | 256 197 | (-) 32837 | -0.007035 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.013223 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.022423 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.018731 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.024563 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.007226 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.010432 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.014283 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.007316 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.008682 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.007059 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.009544 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.009226 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.013486 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008367 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.023254 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.010693 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.023647 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.018201 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.023007 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.015052 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.018787 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.020086 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021124 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.008284 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.008843 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.011584 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.011967 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | 0.007599 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.007520 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.010693 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.023647 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.019602 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.007733 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.013426 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.007508 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.012944 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.010999 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011144 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006812 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006517 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.018201 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.023007 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.007733 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.013426 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.007577 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.015052 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.018787 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.007508 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.012944 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | -0.006590 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.020086 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021124 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.010999 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.011144 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.008284 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.008843 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.011584 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.011967 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006812 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.006517 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | -0.007599 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.007520 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.013223 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.022423 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.018731 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.024563 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.007226 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.010432 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.014283 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.007316 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008682 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.007059 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.009544 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.009226 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.013486 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.197425 Printed all double excitations greater than 0.006398 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2466986091 6.7130106358 2 0.3099193030 8.4333332284 3 0.3267423910 8.8911127404 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.093112546977153 @@ 2 2 -107.029891853044091 @@ 2 3 -107.013068765014438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4854 % Double Excitation Contribution : 7.5146 % ||T1||/||T2|| : 3.5082 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 | | 0.797421 | | 1 2 | 3 1 | 127 | | -0.435992 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | 0.060098 | | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.065649 | | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | -0.061226 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.066053 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.056571 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.057810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9212 Printed all single excitations greater than 0.192339 Printed all double excitations greater than 0.054825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4051 % Double Excitation Contribution : 7.5949 % ||T1||/||T2|| : 3.4881 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 | | 0.810176 | | 2 1 | 2 4 | 95 | | -0.460114 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.061688 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.063680 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.062938 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.064264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.192255 Printed all double excitations greater than 0.055118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5918 % Double Excitation Contribution : 7.4082 % ||T1||/||T2|| : 3.5353 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 | | 0.835798 | | 1 2 | 4 1 | 128 | | 0.324327 | | 1 2 | 7 1 | 131 | | 0.223753 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 16 4 4 | 108 184 | 35976 | 0.056104 | | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.074289 | | 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | -0.055045 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.072105 | | 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | 0.063031 | | 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.062831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.192449 Printed all double excitations greater than 0.054436 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2460467783 6.6952734188 2 0.3088764422 8.4049555414 3 0.3248804822 8.8404476242 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.093764377729400 @@ 2 2 -107.030934713887319 @@ 2 3 -107.014930673833348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3075 % Double Excitation Contribution (+/-): 0.8479 % / 1.8445 % ||T1||/||T2|| : 6.0117 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 | | 0.811168 | | 1 2 | 2 1 | 126 | | -0.203196 | | 1 2 | 3 1 | 127 | | -0.445319 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.033349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.197289 Printed all double excitations greater than 0.032818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0249 % Double Excitation Contribution (+/-): 1.0517 % / 1.9234 % ||T1||/||T2|| : 5.7107 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 | | 0.821126 | | 2 1 | 2 4 | 95 | | -0.478824 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (+) 26717 | 0.006951 | | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.008832 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007160 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009112 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | -0.007118 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.010702 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.009418 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.010560 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | -0.008625 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.013019 | | 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.008226 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.006908 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.011643 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.023667 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.011374 | | 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.022225 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.020188 | | 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.008757 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.015511 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.016948 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.023585 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.025707 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.028711 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.031188 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.023726 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.025768 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.029410 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.032217 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.008374 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.008852 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.011701 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.012079 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.017037 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.018139 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.008814 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.009229 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.011413 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.013060 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.008255 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.007859 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.007475 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.008497 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.011483 | | 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.011136 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.010658 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011301 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.011523 | | 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.007977 | | 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007023 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.007043 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.013632 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.011437 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.015568 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.010936 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.015332 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.016205 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.017085 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.010056 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.010067 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | -0.007018 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007322 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.007796 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.008695 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.012662 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.014023 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.014256 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.015625 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.013751 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.014983 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.015415 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.016907 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009398 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009983 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007304 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008221 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.020098 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.021996 | | 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.013025 | | 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.012130 | | 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.007122 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.015978 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.015870 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.025483 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.026961 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.031362 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.022305 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.025883 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.029997 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.032436 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.008369 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.008788 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.011756 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.012042 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.017444 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.018172 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | 0.009040 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.009230 | | 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007166 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.011761 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.013099 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | 0.008389 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | -0.007850 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | 0.007661 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | -0.008494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.197002 Printed all double excitations greater than 0.006899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2700 % Double Excitation Contribution (+/-): 0.8632 % / 1.8667 % ||T1||/||T2|| : 5.9691 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 | | 0.198538 | | 1 2 | 2 1 | 126 | | 0.838021 | | 1 2 | 4 1 | 128 | | 0.346274 | | 1 2 | 7 1 | 131 | | 0.248951 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.034785 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.035372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.197251 Printed all double excitations greater than 0.033045 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.141 Start vector guessed from diagonal ... selected element no.142 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2466986091 6.7130106358 2 0.3099193030 8.4333332284 3 0.3267423910 8.8911127404 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.093112546977153 @@ 3 2 -107.029891853044091 @@ 3 3 -107.013068765014452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4854 % Double Excitation Contribution : 7.5146 % ||T1||/||T2|| : 3.5082 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 | | 0.797421 | | 1 3 | 3 1 | 143 | | -0.435992 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.056571 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.057810 | | 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | 0.060098 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.065649 | | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | -0.061226 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.066053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9212 Printed all single excitations greater than 0.192339 Printed all double excitations greater than 0.054825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4051 % Double Excitation Contribution : 7.5949 % ||T1||/||T2|| : 3.4881 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 | | 0.810176 | | 3 1 | 2 4 | 95 | | -0.460114 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.062938 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.064264 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.061688 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.063680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.192255 Printed all double excitations greater than 0.055118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5918 % Double Excitation Contribution : 7.4082 % ||T1||/||T2|| : 3.5353 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 | | 0.835798 | | 1 3 | 4 1 | 144 | | 0.324327 | | 1 3 | 7 1 | 147 | | 0.223753 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 40 1 4 | 11 208 | 40583 | 0.056104 | | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.074289 | | 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | -0.055045 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.072105 | | 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | 0.063031 | | 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.062831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.192449 Printed all double excitations greater than 0.054436 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.141 Start vector guessed from diagonal ... selected element no.142 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2460467783 6.6952734188 2 0.3088764422 8.4049555414 3 0.3248804822 8.8404476242 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.093764377729414 @@ 3 2 -107.030934713887319 @@ 3 3 -107.014930673833348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3075 % Double Excitation Contribution (+/-): 0.8479 % / 1.8445 % ||T1||/||T2|| : 6.0117 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 | | 0.811168 | | 1 3 | 2 1 | 142 | | -0.203196 | | 1 3 | 3 1 | 143 | | -0.445319 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.033349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.197289 Printed all double excitations greater than 0.032818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0249 % Double Excitation Contribution (+/-): 1.0517 % / 1.9234 % ||T1||/||T2|| : 5.7107 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 | | 0.821126 | | 3 1 | 2 4 | 95 | | -0.478824 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (+) 26717 | 0.006951 | | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.008832 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007160 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009112 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | -0.007118 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.010702 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.009418 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.010560 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | -0.008625 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.013019 | | 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.008226 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.006908 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.011643 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.023667 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.011374 | | 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.022225 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.020188 | | 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.008757 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.015978 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.015870 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.025483 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.026961 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.031362 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.022305 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.025883 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.029997 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.032436 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.008369 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.008788 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.011756 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.012042 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.017444 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.018172 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.009040 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.009230 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.011761 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.013099 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.008389 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.007850 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.007661 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.008494 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.011483 | | 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.011136 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.010658 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011301 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.011523 | | 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.007977 | | 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007023 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.008695 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.014023 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.015625 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.014983 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.016907 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009983 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007304 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.007043 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.013632 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.011437 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.015568 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.010936 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.015332 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.016205 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.017085 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.010056 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.010067 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.007018 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007322 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008221 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.020098 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.021996 | | 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.013025 | | 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.012130 | | 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.007122 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.016948 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.025707 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.031188 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.025768 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.032217 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.008852 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.012079 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.018139 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.009229 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.013060 | | 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | -0.007859 | | 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | -0.008497 | | 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007166 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.015511 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.023585 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.028711 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.023726 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.029410 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.008374 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.011701 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.017037 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | -0.008814 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.011413 | | 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | -0.008255 | | 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | -0.007475 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.007796 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.012662 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.014256 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.013751 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.015415 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.197002 Printed all double excitations greater than 0.006899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2700 % Double Excitation Contribution (+/-): 0.8632 % / 1.8667 % ||T1||/||T2|| : 5.9691 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 | | 0.198538 | | 1 3 | 2 1 | 142 | | 0.838021 | | 1 3 | 4 1 | 144 | | 0.346274 | | 1 3 | 7 1 | 147 | | 0.248951 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.034785 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.035372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.197251 Printed all double excitations greater than 0.033045 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 96 Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3137281009 8.5369758912 2 0.3149214521 8.5694486300 3 0.3802157694 10.3461973845 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.026083055152412 @@ 4 2 -107.024889703926007 @@ 4 3 -106.959595386633382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5501 % Double Excitation Contribution : 7.4499 % ||T1||/||T2|| : 3.5246 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 | | 0.570540 | | 2 3 | 2 1 | 97 | | -0.328506 | | 3 2 | 1 1 | 65 | | 0.570497 | | 3 2 | 2 1 | 66 | | -0.328482 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.011171 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.011924 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.012643 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014449 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.015126 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.028345 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.041102 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.048840 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.040312 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048204 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.014367 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.020583 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027778 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.014172 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016686 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.013798 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.025482 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.036668 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.043288 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.035471 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.042678 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.012104 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.017684 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.024287 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.012381 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.015353 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.012149 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.012763 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.016290 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023311 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.024662 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.023473 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.025043 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.015129 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.013346 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.027851 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.013904 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.026166 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.022308 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.011562 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.022894 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.025176 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.014205 | | 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | -0.013981 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.025484 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.036672 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.043292 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.035474 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.042680 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.012105 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.017686 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.024290 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.012930 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | -0.012762 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.011593 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.012792 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.012764 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.015130 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.013345 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.027849 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.013903 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.026165 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.022307 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | 0.011561 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.022892 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.025174 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.015001 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.021552 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.021834 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.021552 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.022185 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013312 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.011172 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011925 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.012644 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014450 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.015128 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.012382 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.015355 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.012150 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.028346 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.041106 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.048845 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.040315 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.048207 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.014368 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.020584 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027780 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.015001 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.021553 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.021836 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.021554 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.022187 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.014203 | | 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | -0.013980 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.012928 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.012761 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.011592 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.012791 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.014173 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016687 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013799 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.013313 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.016290 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023312 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.024664 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.023475 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.025045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.192406 Printed all double excitations greater than 0.010918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7742 % Double Excitation Contribution : 7.2258 % ||T1||/||T2|| : 3.5832 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 | | -0.573493 | | 2 3 | 2 1 | 97 | | 0.325715 | | 3 2 | 1 1 | 65 | | 0.573655 | | 3 2 | 2 1 | 66 | | -0.325809 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.011239 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.011994 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.012719 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014534 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.015215 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.025213 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.039653 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.048564 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.040110 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048405 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.014387 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.020710 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027917 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.014246 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016774 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.013875 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.025212 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.036464 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.043369 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.035589 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.043071 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.012272 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.017856 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.024528 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.012521 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.015534 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.012252 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.012647 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.011097 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.020491 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.023521 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.022589 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.024665 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014955 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.013431 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.028035 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.013986 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.026329 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.022440 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | -0.011636 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.023025 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.025322 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.014280 | | 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | 0.014056 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.025202 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.036453 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.043358 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.035581 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.043058 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.012268 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.017850 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.024520 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.012811 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.012644 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.011490 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.012684 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.012643 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.014950 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.013434 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.028042 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.013990 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.026336 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.022447 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | 0.011640 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.023032 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.025330 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.014285 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.020490 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.021434 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.020944 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.022200 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013310 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.011235 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.011990 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.012716 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.014530 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.015211 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.012517 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.015529 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.012249 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.025202 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.039641 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.048552 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.040100 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.048391 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.014382 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.020704 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027909 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.014279 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.020483 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.021428 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.020939 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.022195 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.014284 | | 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | -0.014059 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.012814 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.012646 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.011493 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.012688 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.014242 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016769 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013871 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013306 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.011091 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.020483 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.023513 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.022584 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.024660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.192639 Printed all double excitations greater than 0.010752 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2737 % Double Excitation Contribution : 7.7263 % ||T1||/||T2|| : 3.4558 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 | | 0.346055 | | 2 3 | 2 1 | 97 | | 0.551484 | | 3 2 | 1 1 | 65 | | 0.346165 | | 3 2 | 2 1 | 66 | | 0.551673 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.019166 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.024299 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.033306 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.024266 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.031928 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.014490 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.017820 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.017041 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020827 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.029510 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.020570 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.028242 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.012771 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.015563 | | 4 1 1 1 | 14 37 4 3 | 62 149 | 57126 | -0.011399 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.023681 | | 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | -0.014368 | | 4 1 1 1 | 13 38 1 3 | 13 150 | 57203 | -0.013706 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.023351 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.041174 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.045340 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.040223 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.045588 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.014942 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.019013 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.026785 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.013622 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.016009 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | 0.013057 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | -0.012767 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.013193 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.019979 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.018124 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.014786 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.014442 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.016896 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.017045 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020817 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.029494 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.020563 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.028240 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.012766 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.015555 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.012381 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.025717 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.013696 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.024450 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.021142 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.022317 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.023673 | | 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | -0.014363 | | 4 1 1 1 | 11 52 4 4 | 59 220 | 66069 | -0.013702 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.026775 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.013617 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.016003 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | 0.013053 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.019988 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.018125 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.014788 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.014448 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.016905 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.011982 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.013932 | | 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | -0.014462 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.020626 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.037160 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.039904 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.036056 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.040249 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.013045 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.016173 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.023552 | | 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | 0.011894 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.014704 | | 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | 0.011481 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.019170 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.024287 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.033288 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.024258 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.031926 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.014484 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.017810 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.020625 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.037147 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.039887 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.036041 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.040235 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.013040 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.016167 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.012386 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.025728 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.013702 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.024459 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.021149 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.022325 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | -0.013380 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.013581 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.012031 | | 2 1 3 1 | 13 51 1 4 | 108 219 | 65992 | -0.011395 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.011977 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.013927 | | 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | -0.014458 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.023543 | | 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | 0.011890 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.014699 | | 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | 0.011478 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.023348 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.041161 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.045320 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.040206 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.045572 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.014936 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.019006 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | -0.012765 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.013191 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | -0.013380 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.013579 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.012029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.192118 Printed all double excitations greater than 0.011119 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 96 Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3120170961 8.4904170833 2 0.3146454322 8.5619377448 3 0.3793092631 10.3215300923 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.027794059915479 @@ 4 2 -107.025165723884214 @@ 4 3 -106.960501892972871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4420 % Double Excitation Contribution (+/-): 0.7548 % / 1.8032 % ||T1||/||T2|| : 6.1719 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 | | 0.575231 | | 2 3 | 2 1 | 97 | | -0.344076 | | 3 2 | 1 1 | 65 | | 0.575295 | | 3 2 | 2 1 | 66 | | -0.344111 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007268 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (+) 56856 | -0.007171 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | 0.007610 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012345 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019546 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.024110 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.019977 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024237 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.007247 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.010368 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014004 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007158 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008436 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006955 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010906 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.010688 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017318 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.018200 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.021318 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.015054 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.017544 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.020088 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021457 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.008285 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.008906 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.011583 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.012245 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | 0.007598 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.007764 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.006658 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010268 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.012230 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.011593 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013068 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007921 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.006700 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.012785 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.013980 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.006554 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.006988 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.012264 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.013144 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.010433 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.011209 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.010891 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011512 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011969 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.012655 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (+) 65776 | -0.006773 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.007149 | | 4 1 1 1 | 9 50 2 4 | 25 218 | (+) 65783 | -0.006628 | | 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | 0.007033 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010906 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017317 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.021315 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.017541 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021455 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.008905 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.012244 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.006738 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | 0.006655 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.006665 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.006657 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007920 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.006701 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.012787 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.013982 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.006555 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.006989 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.012265 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.013146 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.010434 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.011211 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.010892 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011513 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011970 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.012656 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009341 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.007738 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.010748 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007513 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.010585 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011002 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011571 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006814 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006969 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007268 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (+) 65722 | -0.007170 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.007609 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.007763 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012345 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019544 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.024106 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.019973 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024234 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.007246 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.010367 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014002 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.010688 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009339 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.010746 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.010584 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.011571 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (+) 56910 | -0.006774 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.007150 | | 2 1 3 1 | 10 35 1 3 | 105 147 | (+) 56917 | -0.006629 | | 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | 0.007034 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.006739 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | 0.006655 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006666 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007157 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008435 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006954 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006968 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010265 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.012228 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.011592 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013067 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.018198 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.007737 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015051 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.007511 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.020086 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011001 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.007597 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.008284 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.011582 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.197425 Printed all double excitations greater than 0.006398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3111 % Double Excitation Contribution (+/-): 0.7869 % / 1.9020 % ||T1||/||T2|| : 6.0158 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 | | 0.586624 | | 2 3 | 2 1 | 97 | | -0.334411 | | 3 2 | 1 1 | 65 | | -0.586559 | | 3 2 | 2 1 | 66 | | 0.334372 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007429 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (+) 56856 | 0.007326 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.007777 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.014355 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.020918 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.025023 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020682 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024857 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.007437 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.010617 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.014332 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.007321 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008625 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.007111 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.011409 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.011314 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017981 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.019050 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.021961 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015708 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018009 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.020857 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021897 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.008483 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.009093 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.011920 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.012474 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.007829 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.007889 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007977 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.011401 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.012436 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011716 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.012843 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007753 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.006867 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.013104 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.014333 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.006713 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.007151 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.012565 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.013461 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.010675 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.011473 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.011138 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011773 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.012247 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.012947 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (+) 65776 | -0.006917 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.007302 | | 4 1 1 1 | 9 50 2 4 | 25 218 | (+) 65783 | -0.006773 | | 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | 0.007188 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011409 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017983 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.021964 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018012 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021899 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.009094 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.012475 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.006575 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007754 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.006865 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.013102 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.014331 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.006712 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.007150 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.012564 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.013460 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.010674 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.011472 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011137 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.011772 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.012246 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.012946 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.009617 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.007864 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.010625 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.007721 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010611 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011105 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.011200 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006791 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006747 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007430 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (+) 65722 | -0.007327 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.007778 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.007890 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.014355 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.020920 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.025026 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.020685 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024859 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.007438 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.010617 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014333 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011314 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009618 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.010626 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.010612 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.011201 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (+) 56910 | 0.006916 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | -0.007302 | | 2 1 3 1 | 10 35 1 3 | 105 147 | (+) 56917 | 0.006772 | | 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | -0.007187 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.006574 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007322 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008626 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.007112 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006748 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.007978 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011402 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.012437 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.011717 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.012845 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.019053 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.007865 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015710 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.007722 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.020858 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011106 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.007830 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.008484 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.011921 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.197293 Printed all double excitations greater than 0.006559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1320 % Double Excitation Contribution (+/-): 0.8952 % / 1.9728 % ||T1||/||T2|| : 5.8196 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 | | 0.369650 | | 2 3 | 2 1 | 97 | | 0.554112 | | 3 2 | 1 1 | 65 | | 0.369586 | | 3 2 | 2 1 | 66 | | 0.554020 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009024 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.014846 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.017755 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.013594 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.017050 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.007700 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009512 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.007896 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.021475 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.013007 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.014613 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.015730 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.013053 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.011636 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.013951 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.015083 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.006781 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007548 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008311 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.011176 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.011863 | | 4 1 1 1 | 6 38 1 3 | 6 150 | (+) 57196 | -0.006812 | | 4 1 1 1 | 6 38 1 3 | 6 150 | (-) 57196 | 0.007187 | | 4 1 1 1 | 13 38 1 3 | 13 150 | (-) 57203 | 0.006863 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.013343 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017766 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.022662 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.019077 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.022827 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.007376 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.009536 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.013399 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.006883 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.008092 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.009770 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.010640 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.009063 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.009658 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.007376 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.007899 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007302 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.007731 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.008536 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009011 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.007897 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.013007 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.015732 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.011639 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.015086 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.006782 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008311 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.011817 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.012880 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.006840 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | 0.011344 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | -0.012250 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.009808 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.010580 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.010521 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.011174 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.011178 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.011865 | | 4 1 1 1 | 4 52 4 4 | 52 220 | (+) 66062 | -0.006813 | | 4 1 1 1 | 4 52 4 4 | 52 220 | (-) 66062 | 0.007189 | | 4 1 1 1 | 11 52 4 4 | 59 220 | (-) 66069 | 0.006864 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.013401 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.006884 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.008094 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.009768 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.010638 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.009061 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.009655 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.007374 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.007897 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007301 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.007730 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008536 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.009010 | | 3 1 2 1 | 4 37 1 3 | 68 149 | (-) 57132 | -0.006974 | | 3 1 2 1 | 14 37 1 3 | 78 149 | (+) 57142 | -0.006832 | | 3 1 2 1 | 14 37 1 3 | 78 149 | (-) 57142 | 0.007244 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.011973 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015747 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.018306 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.019934 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.011473 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.016985 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.018882 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.020149 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.007411 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.008106 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.011109 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.011775 | | 3 1 2 1 | 22 38 1 3 | 86 150 | (+) 57276 | 0.007388 | | 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | -0.007437 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009026 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.014846 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.017757 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.013598 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.017054 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.007700 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.009513 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.021479 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.011977 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015750 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.019938 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.016987 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.020153 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.008108 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.011815 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.012878 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.006839 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | 0.011342 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.012248 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.009806 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.010578 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.010519 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.011172 | | 2 1 3 1 | 19 51 1 4 | 114 219 | (-) 65998 | -0.006975 | | 2 1 3 1 | 29 51 1 4 | 124 219 | (+) 66008 | -0.006833 | | 2 1 3 1 | 29 51 1 4 | 124 219 | (-) 66008 | 0.007245 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.011777 | | 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | -0.007438 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.013347 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017771 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.022666 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.019080 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.022830 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.007378 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.009538 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.014615 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.018309 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.013056 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.011475 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.013955 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.018885 | | 4 2 1 2 | 10 26 2 1 | 26 250 | (+) 69816 | -0.007389 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.007412 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007548 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.011111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.197111 Printed all double excitations greater than 0.006774 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 : -107.3398111560596817 Iter. 1: Coupled cluster CCSD energy : -107.3318444738094257 Iter. 2: Coupled cluster CCSD energy : -107.3355127112828598 Iter. 3: Coupled cluster CCSD energy : -107.3372655498458812 Iter. 4: Coupled cluster CCSD energy : -107.3371331246444527 Iter. 5: Coupled cluster CCSD energy : -107.3370901261623942 Iter. 6: Coupled cluster CCSD energy : -107.3370798546037150 Iter. 7: Coupled cluster CCSD energy : -107.3370738010737853 Iter. 8: Coupled cluster CCSD energy : -107.3370711442030512 Iter. 9: Coupled cluster CCSD energy : -107.3370711565775650 Iter. 10: Coupled cluster CCSD energy : -107.3370711467075296 CCSD energy converged to within 0.10D-07 is -107.337071146708 Final 2-norm of the CC vector function: 5.22005587D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9656180119 Total RSTAR energy: -107.3398111561 Total CCSD energy: -107.3370711467 +--------------------------------------------+ ! 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 0.2812782990 7.6539718643 2 0.3425471808 9.3211829474 3 0.3579822872 9.7411935560 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.055792847696310 @@ 1 2 -106.994523965883999 @@ 1 3 -106.979088859555858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4617 % Double Excitation Contribution : 4.5383 % ||T1||/||T2|| : 4.5864 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 | | 0.782903 | | 1 1 | 2 4 | 170 | | -0.207895 | | 1 1 | 3 4 | 171 | | -0.460921 | | 1 1 | 6 4 | 174 | | 0.201050 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.044410 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.044410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.195409 Printed all double excitations greater than 0.042606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4082 % Double Excitation Contribution : 4.5918 % ||T1||/||T2|| : 4.5583 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 | | -0.537118 | | 2 2 | 2 1 | 226 | | 0.372129 | | 3 3 | 1 1 | 256 | | 0.537118 | | 3 3 | 2 1 | 257 | | -0.372129 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | -0.008706 | | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.009345 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | 0.010084 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.011536 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.012047 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.015319 | | 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | 0.009404 | | 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | -0.016549 | | 2 1 2 1 | 2 10 1 4 | 226 178 | 25603 | 0.010664 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.014509 | | 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | -0.009416 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.015869 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.011215 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | -0.018307 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.011759 | | 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | 0.010082 | | 2 1 2 1 | 1 29 1 4 | 225 197 | 25397 | 0.010523 | | 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.008706 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.009345 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.010084 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.011536 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.012047 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.015319 | | 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | -0.009404 | | 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | 0.016549 | | 3 1 3 1 | 2 10 1 4 | 257 178 | 33074 | -0.010664 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.014509 | | 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | 0.009416 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.015869 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.011215 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.018307 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.011759 | | 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | -0.010082 | | 3 1 3 1 | 1 29 1 4 | 256 197 | 32837 | -0.010523 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | 0.014423 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.033942 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.035265 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.031674 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.039299 | | 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.012923 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.016609 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.025127 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.013276 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.015956 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.012908 | | 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | -0.008988 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | 0.017138 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.027930 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.027306 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.027762 | | 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | 0.011075 | | 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | 0.009941 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.017748 | | 2 2 2 2 | 13 2 1 1 | 237 226 | 28192 | 0.009305 | | 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011145 | | 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | 0.009458 | | 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | -0.015074 | | 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.013725 | | 2 2 2 2 | 4 4 1 1 | 228 228 | 26106 | 0.008631 | | 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | 0.010812 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.011088 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.021434 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.019134 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.029103 | | 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | -0.008749 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.012774 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.018725 | | 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | -0.009906 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.012387 | | 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | -0.009767 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.011088 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.011246 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.011081 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.018979 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.012811 | | 3 2 3 2 | 15 2 1 1 | 270 226 | 36541 | 0.008758 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.021434 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.011246 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.019134 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.011081 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.029103 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.018979 | | 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.008749 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.012774 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.018725 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.012811 | | 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.009906 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.012387 | | 3 2 3 2 | 2 15 1 1 | 257 239 | 33135 | -0.008758 | | 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | 0.009767 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.014423 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.033942 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.035265 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.031674 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.039299 | | 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.012923 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.016609 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.025127 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.013276 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.015956 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.012908 | | 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | 0.008988 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.017138 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.027930 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.027306 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.027762 | | 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | -0.011075 | | 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | -0.009941 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.017748 | | 3 3 3 3 | 13 2 1 1 | 268 257 | 36035 | -0.009305 | | 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011145 | | 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | -0.009458 | | 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | 0.015074 | | 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.013725 | | 3 3 3 3 | 4 4 1 1 | 259 259 | 33670 | -0.008631 | | 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | -0.010812 | | 1 2 2 1 | 28 1 1 3 | 152 63 | 52580 | 0.010206 | | 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | -0.010275 | | 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | 0.010275 | | 1 3 3 1 | 28 1 1 3 | 168 63 | 74438 | 0.010206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.195354 Printed all double excitations greater than 0.008571 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3209 % Double Excitation Contribution : 4.6791 % ||T1||/||T2|| : 4.5135 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 | | 0.311161 | | 2 2 | 1 1 | 225 | | 0.554600 | | 2 2 | 2 1 | 226 | | -0.285628 | | 3 3 | 1 1 | 256 | | 0.554600 | | 3 3 | 2 1 | 257 | | -0.285628 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.013688 | | 1 1 1 1 | 10 2 4 4 | 178 170 | 15923 | 0.013146 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.012271 | | 1 1 1 1 | 16 2 4 4 | 184 170 | 17006 | 0.012270 | | 1 1 1 1 | 18 2 4 4 | 186 170 | 17375 | 0.015114 | | 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.008718 | | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.009589 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.010251 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.011795 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | -0.012375 | | 2 1 2 1 | 2 2 1 4 | 226 170 | 25595 | 0.008736 | | 2 1 2 1 | 3 2 1 4 | 227 170 | 25821 | 0.013841 | | 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | -0.011581 | | 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | -0.018049 | | 2 1 2 1 | 10 2 1 4 | 234 170 | 27431 | -0.011172 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.013136 | | 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | 0.016521 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.014498 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | 0.016030 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.018798 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.008690 | | 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | -0.010155 | | 2 1 2 1 | 1 29 1 4 | 225 197 | 25397 | -0.010799 | | 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.008718 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.009589 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.010251 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.011795 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.012375 | | 3 1 3 1 | 2 2 1 4 | 257 170 | 33066 | 0.008736 | | 3 1 3 1 | 3 2 1 4 | 258 170 | 33323 | 0.013841 | | 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | -0.011581 | | 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | -0.018049 | | 3 1 3 1 | 10 2 1 4 | 265 170 | 35150 | -0.011172 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.013136 | | 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | 0.016521 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.014498 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.016030 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.018798 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.008690 | | 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | -0.010155 | | 3 1 3 1 | 1 29 1 4 | 256 197 | 32837 | -0.010799 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.014800 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.032059 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.034053 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.030216 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.039268 | | 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | 0.012530 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.017183 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.025487 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.013547 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.016314 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.013446 | | 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | 0.009362 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.012988 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.019339 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.018672 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.019531 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.012903 | | 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.023984 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.025633 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.026967 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.023544 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.030388 | | 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | 0.009240 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.013268 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.019193 | | 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | 0.010099 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.012575 | | 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | 0.010124 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.025633 | | 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.020550 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.014715 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.014419 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.014571 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | 0.009474 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.026967 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.014715 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.023544 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.014419 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.030388 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.014571 | | 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.009240 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.013268 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.019193 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.009474 | | 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.010099 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.012575 | | 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | 0.010124 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.014800 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.032059 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.034053 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.030216 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.039268 | | 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.012530 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.017183 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.025487 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.013547 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.016314 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.013446 | | 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | 0.009362 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.012988 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.019339 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.018672 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.019531 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.012903 | | 1 2 2 1 | 28 1 1 3 | 152 63 | 52580 | -0.010510 | | 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.010510 | | 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | 0.010510 | | 1 3 3 1 | 28 1 1 3 | 168 63 | 74438 | 0.010510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.195265 Printed all double excitations greater than 0.008653 -------------------------- 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 0.2795502919 7.6069503985 2 0.3323856454 9.0446735016 3 0.3388655149 9.2209997219 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.057520854821334 @@ 1 2 -107.004685501351872 @@ 1 3 -106.998205631791066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3678 % Double Excitation Contribution (+/-): 0.4894 % / 1.1429 % ||T1||/||T2|| : 7.7631 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 | | 0.785614 | | 1 1 | 2 4 | 170 | | -0.217329 | | 1 1 | 3 4 | 171 | | -0.467360 | | 1 1 | 6 4 | 174 | | 0.207159 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.006459 | | 1 1 1 1 | 24 1 4 3 | 192 113 | (+) 18449 | 0.005478 | | 1 1 1 1 | 24 1 4 3 | 192 113 | (-) 18449 | -0.005201 | | 1 1 1 1 | 30 1 4 3 | 198 113 | (-) 19616 | 0.006731 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.006447 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.007128 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.008179 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.008605 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.005227 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.010682 | | 1 1 1 1 | 3 24 4 3 | 171 136 | (-) 14671 | -0.006304 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | -0.006841 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.006658 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.013410 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.007045 | | 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.014806 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.014124 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | -0.006594 | | 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | 0.005774 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.015771 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.017715 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.011264 | | 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.006295 | | 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.011215 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.005889 | | 1 1 1 1 | 33 1 4 4 | 201 169 | (-) 20269 | -0.005493 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.007703 | | 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | -0.008432 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.008213 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.009536 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.010207 | | 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | 0.007294 | | 1 1 1 1 | 29 3 4 4 | 197 171 | (-) 19477 | 0.006971 | | 2 1 2 1 | 17 1 1 3 | 241 113 | (-) 29033 | -0.005399 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.006962 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.008497 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.011709 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.014311 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.014851 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.017713 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.014043 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.016966 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.018256 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.022334 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.006490 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.007555 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.006876 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.008019 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.011881 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.014326 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.006355 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.007578 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.008344 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.010990 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | 0.005545 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | 0.005924 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.005533 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.007414 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.006316 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.006820 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.008691 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.008376 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.010236 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.008600 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.010628 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.010519 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.013079 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.005153 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.007106 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.008603 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.006642 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.005200 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.005570 | | 3 1 3 1 | 17 1 1 3 | 272 113 | (-) 36969 | -0.005399 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.006962 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.008497 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.011709 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.014311 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.014851 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.017713 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.014043 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.016966 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.018256 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.022334 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.006490 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.007555 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.006876 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.008019 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.011881 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.014326 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.006355 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.007578 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.008344 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.010990 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | 0.005545 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | 0.005924 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.005533 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.007414 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.006316 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.006820 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.008691 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.008376 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.010236 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.008600 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.010628 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.010519 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.013079 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.005153 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.007106 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.008603 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.006642 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.005200 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.005570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198361 Printed all double excitations greater than 0.005110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6683 % Double Excitation Contribution (+/-): 0.4805 % / 0.8513 % ||T1||/||T2|| : 8.6076 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 | | 0.504318 | | 2 2 | 2 1 | 226 | | -0.392974 | | 2 2 | 3 1 | 227 | | -0.202743 | | 3 3 | 1 1 | 256 | | 0.504318 | | 3 3 | 2 1 | 257 | | -0.392974 | | 3 3 | 3 1 | 258 | | -0.202743 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.004653 | | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.005315 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | 0.005614 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.006390 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.006883 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.004708 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | 0.006786 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | -0.007668 | | 2 1 2 1 | 2 10 1 4 | 226 178 | (+) 25603 | -0.004910 | | 2 1 2 1 | 2 10 1 4 | 226 178 | (-) 25603 | 0.005521 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.005854 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.006718 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.004852 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.006493 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.007405 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.005266 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.005848 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.007351 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.008546 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.005323 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.006182 | | 2 1 2 1 | 1 22 1 4 | 225 190 | (-) 25390 | 0.004747 | | 2 1 2 1 | 1 29 1 4 | 225 197 | (-) 25397 | 0.004952 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.004653 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | -0.005315 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | 0.005614 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.006390 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.006883 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.004708 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | 0.006786 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | -0.007668 | | 3 1 3 1 | 2 10 1 4 | 257 178 | (+) 33074 | -0.004910 | | 3 1 3 1 | 2 10 1 4 | 257 178 | (-) 33074 | 0.005521 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.005854 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.006718 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | -0.004852 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.006493 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.007405 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.005266 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.005848 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.007351 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.008546 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.005323 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.006182 | | 3 1 3 1 | 1 22 1 4 | 256 190 | (-) 32830 | 0.004747 | | 3 1 3 1 | 1 29 1 4 | 256 197 | (-) 32837 | 0.004952 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.005912 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.011882 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.010918 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.017107 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.005384 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.007691 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.011444 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006142 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007460 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.006043 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.006781 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.006833 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.012400 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.005188 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008718 | | 2 2 2 2 | 13 2 1 1 | 237 226 | (-) 28192 | -0.004766 | | 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.005899 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | 0.005330 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.009603 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.011517 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.004742 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.011761 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.009523 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.010317 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.008583 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.012290 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.013336 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.005061 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.005916 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.007405 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.008677 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | 0.004850 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.005775 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.011517 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.004742 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.012522 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.010238 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.005396 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.010097 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.005403 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.009695 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.009575 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.005891 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006588 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.011761 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.009523 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.010238 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.005396 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.007640 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.005861 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.005552 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.010317 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.008583 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.010097 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.005403 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.005861 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.007001 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.012290 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.013336 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.009695 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.009575 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.005552 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.005061 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.005916 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.007405 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.008677 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.005891 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.006588 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | 0.004850 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.005775 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.005912 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.011882 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.010918 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.017107 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | 0.005384 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.007691 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.011444 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006142 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007460 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | 0.006043 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.006781 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.006833 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.012400 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.005188 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.008718 | | 3 3 3 3 | 13 2 1 1 | 268 257 | (-) 36035 | -0.004766 | | 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | -0.005899 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.005330 | | 1 2 2 1 | 28 1 1 3 | 152 63 | (-) 52580 | -0.004818 | | 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | 0.004818 | | 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.004818 | | 1 3 3 1 | 28 1 1 3 | 168 63 | (-) 74438 | 0.004818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.198664 Printed all double excitations greater than 0.004616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5711 % Double Excitation Contribution (+/-): 0.3267 % / 1.1022 % ||T1||/||T2|| : 8.3057 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 | | 0.529314 | | 2 2 | 2 1 | 226 | | -0.385773 | | 3 3 | 1 1 | 256 | | -0.529314 | | 3 3 | 2 1 | 257 | | 0.385773 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.004969 | | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.005683 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | 0.005939 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.006454 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.007568 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.004921 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | 0.006930 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | -0.008177 | | 2 1 2 1 | 2 10 1 4 | 226 178 | (-) 25603 | 0.005587 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.006078 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.007167 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.004919 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.006690 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.007845 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.004981 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.005861 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.007603 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.009036 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.005059 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.006143 | | 2 1 2 1 | 1 22 1 4 | 225 190 | (-) 25390 | 0.004994 | | 2 1 2 1 | 1 29 1 4 | 225 197 | (-) 25397 | 0.005202 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.004969 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.005683 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | -0.005939 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.006454 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.007568 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.004921 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | -0.006930 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | 0.008177 | | 3 1 3 1 | 2 10 1 4 | 257 178 | (-) 33074 | -0.005587 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.006078 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.007167 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | 0.004919 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.006690 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.007845 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.004981 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.005861 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.007603 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.009036 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.005059 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.006143 | | 3 1 3 1 | 1 22 1 4 | 256 190 | (-) 32830 | -0.004994 | | 3 1 3 1 | 1 29 1 4 | 256 197 | (-) 32837 | -0.005202 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.006553 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.012888 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.011758 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.018199 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.005712 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.008128 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012094 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006478 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007857 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.006366 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.007049 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.007000 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.012479 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.005133 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008675 | | 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.005836 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | 0.005007 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.011557 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.013669 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.008996 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.014055 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.007946 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.012470 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.012106 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.015187 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | 0.004830 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.005212 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.006341 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.007604 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.009422 | | 3 2 3 2 | 13 1 1 1 | 268 225 | (-) 36003 | 0.004921 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | 0.005141 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.006105 | | 3 2 3 2 | 17 1 1 1 | 272 225 | (-) 37081 | 0.004795 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.013669 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.014248 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.004863 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.011529 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.004856 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.011383 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.008250 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.011201 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.005504 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006987 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.008996 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.014055 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.004863 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.011529 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.008107 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | 0.006324 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | 0.005853 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.007946 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.012470 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.004856 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.011383 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | 0.006324 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | -0.007519 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.012106 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.015187 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.008250 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.011201 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | 0.005853 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | 0.004830 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.005212 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.006341 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.007604 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.009422 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.005504 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.006987 | | 3 2 3 2 | 1 13 1 1 | 256 237 | (-) 32877 | 0.004921 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | -0.005141 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.006105 | | 3 2 3 2 | 1 17 1 1 | 256 241 | (-) 32881 | 0.004795 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.006553 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.012888 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.011758 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.018199 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.005712 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.008128 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.012094 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.006478 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007857 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006366 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.007049 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.007000 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.012479 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.005133 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008675 | | 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | 0.005836 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.005007 | | 1 2 2 1 | 28 1 1 3 | 152 63 | (-) 52580 | -0.005063 | | 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | 0.004998 | | 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | -0.004998 | | 1 3 3 1 | 28 1 1 3 | 168 63 | (-) 74438 | -0.005063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9314 Printed all single excitations greater than 0.198566 Printed all double excitations greater than 0.004781 ******************************************************************************* -------------------------- 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 0.2781538151 7.5689503317 2 0.3476711995 9.4606145873 3 0.3589562391 9.7676961365 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.058917331625949 @@ 2 2 -106.989399947245204 @@ 2 3 -106.978114907616387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2792 % Double Excitation Contribution : 4.7208 % ||T1||/||T2|| : 4.4926 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 | | 0.787454 | | 1 2 | 2 1 | 126 | | -0.209061 | | 1 2 | 3 1 | 127 | | -0.454274 | | 1 2 | 6 1 | 130 | | 0.195222 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.044978 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.055815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.195222 Printed all double excitations greater than 0.043455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5212 % Double Excitation Contribution : 4.4788 % ||T1||/||T2|| : 4.6181 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 | | 0.754738 | | 2 1 | 2 4 | 95 | | -0.529830 | | 2 1 | 3 4 | 96 | | -0.228282 | | 2 1 | 4 4 | 97 | | 0.206578 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.042986 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.043853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195470 Printed all double excitations greater than 0.042326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4437 % Double Excitation Contribution : 4.5563 % ||T1||/||T2|| : 4.5768 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 | | 0.809518 | | 1 2 | 4 1 | 128 | | 0.353268 | | 1 2 | 7 1 | 131 | | 0.269733 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.047880 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.058122 | | 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.045180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.195391 Printed all double excitations greater than 0.042691 ******************************************************************************* -------------------------- 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 0.2752571929 7.4901292336 2 0.3453342824 9.3970238399 3 0.3557853478 9.6814117947 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.061813953770539 @@ 2 2 -106.991736864285116 @@ 2 3 -106.981285798927345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4576 % Double Excitation Contribution (+/-): 0.3870 % / 1.1554 % ||T1||/||T2|| : 7.9896 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 | | 0.785753 | | 1 2 | 2 1 | 126 | | -0.228613 | | 1 2 | 3 1 | 127 | | -0.459610 | | 1 2 | 6 1 | 130 | | 0.200233 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.027378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4563 % Double Excitation Contribution (+/-): 0.4421 % / 1.1016 % ||T1||/||T2|| : 7.9862 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 | | 0.750199 | | 2 1 | 2 4 | 95 | | -0.545586 | | 2 1 | 3 4 | 96 | | -0.242653 | | 2 1 | 4 4 | 97 | | 0.223602 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 36 3 2 | 88 92 | (-) 17924 | 0.005051 | | 2 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | -0.006310 | | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.006359 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.006719 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.008029 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.006084 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.007977 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | -0.005224 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010171 | | 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006496 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.006701 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.013324 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.006345 | | 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.014599 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.013732 | | 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.005523 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.007003 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.008057 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.011430 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.013213 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.014792 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.017192 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.013001 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.015229 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.017795 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.021403 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.005283 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.006220 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.007342 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.008317 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.011167 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.013383 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.005902 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007016 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007750 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010195 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.005509 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.005779 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005066 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.006841 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.009003 | | 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.010053 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.009564 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.010829 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.011968 | | 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.007798 | | 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007644 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.009106 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.007101 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.011753 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.006902 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.011794 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.012125 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.015293 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.005443 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.008154 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009806 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | 0.005155 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | -0.005994 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007551 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.004979 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.005838 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.008472 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.009898 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.010178 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.012037 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.010109 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.011803 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.012464 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.015139 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.005367 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | 0.005032 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.008089 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009692 | | 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | 0.005108 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.005722 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007453 | | 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.005474 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.005207 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.005565 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.005287 | | 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.005561 | | 1 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | 0.005043 | | 1 1 2 1 | 44 36 1 2 | 168 92 | (-) 18004 | 0.005045 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.006161 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.014738 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.017282 | | 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.009844 | | 1 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.005296 | | 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.010199 | | 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.005918 | | 1 1 2 1 | 19 25 1 3 | 143 137 | (-) 26799 | 0.005226 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.007244 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.006492 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.012758 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.012914 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.017115 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.011303 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.015181 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.017640 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.021565 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.005022 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.006204 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.007272 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.008292 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.011225 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.013449 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | 0.005974 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.007046 | | 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | -0.005550 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.005860 | | 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007212 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.006809 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.007919 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.010270 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | 0.005551 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | -0.005774 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | 0.005169 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | -0.006849 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.005402 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.005393 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.006670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.004970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4937 % Double Excitation Contribution (+/-): 0.3773 % / 1.1290 % ||T1||/||T2|| : 8.0862 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 | | 0.238463 | | 1 2 | 2 1 | 126 | | 0.790332 | | 1 2 | 4 1 | 128 | | 0.374823 | | 1 2 | 7 1 | 131 | | 0.295846 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.027694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.198488 Printed all double excitations greater than 0.024546 ******************************************************************************* -------------------------- 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 0.2781538151 7.5689503317 2 0.3476711995 9.4606145873 3 0.3589562391 9.7676961365 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.058917331625963 @@ 3 2 -106.989399947245204 @@ 3 3 -106.978114907616401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2792 % Double Excitation Contribution : 4.7208 % ||T1||/||T2|| : 4.4926 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 | | 0.787454 | | 1 3 | 2 1 | 142 | | -0.209061 | | 1 3 | 3 1 | 143 | | -0.454274 | | 1 3 | 6 1 | 146 | | 0.195222 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.044978 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.055815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.195222 Printed all double excitations greater than 0.043455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5212 % Double Excitation Contribution : 4.4788 % ||T1||/||T2|| : 4.6181 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 | | 0.754738 | | 3 1 | 2 4 | 95 | | -0.529830 | | 3 1 | 3 4 | 96 | | -0.228282 | | 3 1 | 4 4 | 97 | | 0.206578 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.043853 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.042986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195470 Printed all double excitations greater than 0.042326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4437 % Double Excitation Contribution : 4.5563 % ||T1||/||T2|| : 4.5768 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 | | 0.809518 | | 1 3 | 4 1 | 144 | | 0.353268 | | 1 3 | 7 1 | 147 | | 0.269733 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.047880 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.058122 | | 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.045180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.195391 Printed all double excitations greater than 0.042691 ******************************************************************************* -------------------------- 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 0.2752571929 7.4901292336 2 0.3453342824 9.3970238399 3 0.3557853478 9.6814117947 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.061813953770553 @@ 3 2 -106.991736864285130 @@ 3 3 -106.981285798927360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4576 % Double Excitation Contribution (+/-): 0.3870 % / 1.1554 % ||T1||/||T2|| : 7.9896 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 | | 0.785753 | | 1 3 | 2 1 | 142 | | -0.228613 | | 1 3 | 3 1 | 143 | | -0.459610 | | 1 3 | 6 1 | 146 | | 0.200233 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.027378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4563 % Double Excitation Contribution (+/-): 0.4421 % / 1.1016 % ||T1||/||T2|| : 7.9862 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 | | 0.750199 | | 3 1 | 2 4 | 95 | | -0.545586 | | 3 1 | 3 4 | 96 | | -0.242653 | | 3 1 | 4 4 | 97 | | 0.223602 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 36 3 2 | 88 92 | (-) 17924 | 0.005051 | | 3 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | -0.006310 | | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.006359 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.006719 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.008029 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.006084 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.007977 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | -0.005224 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010171 | | 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006496 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.006701 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.013324 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.006345 | | 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.014599 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.013732 | | 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.005523 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.007244 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.006492 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.012758 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.012914 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.017115 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.011303 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.015181 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.017640 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.021565 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.005022 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.006204 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.007272 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.008292 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.011225 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.013449 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.005974 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007046 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007919 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010270 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.005551 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.005774 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005169 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.006849 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.009003 | | 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.010053 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.009564 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.010829 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.011968 | | 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.007798 | | 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007644 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.005838 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.009898 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.012037 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.011803 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.015139 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.005367 | | 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | 0.005032 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009692 | | 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | 0.005108 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.007453 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.009106 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.007101 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.011753 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.006902 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.011794 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.012125 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.015293 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.005443 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.008154 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009806 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | 0.005155 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | -0.005994 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.007551 | | 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.005474 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.005287 | | 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.005561 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.005207 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.005565 | | 4 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | 0.005045 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.006161 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.014738 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.017282 | | 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.009844 | | 4 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.005296 | | 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.010199 | | 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.005918 | | 1 1 3 1 | 28 36 1 2 | 168 92 | (-) 18004 | 0.005043 | | 1 1 3 1 | 3 25 1 3 | 143 137 | (-) 26799 | 0.005226 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.008057 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.013213 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.017192 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.015229 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.021403 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.006220 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.008317 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.013383 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.007016 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.010195 | | 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | -0.005779 | | 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | -0.006841 | | 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | -0.005550 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.005860 | | 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007212 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.005402 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.006670 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.006809 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.007003 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.011430 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.014792 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.013001 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.017795 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.005283 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.007342 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.011167 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | -0.005902 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.007750 | | 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | -0.005509 | | 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | -0.005066 | | 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.005393 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.004979 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.008472 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.010178 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.010109 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.012464 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.008089 | | 2 2 3 1 | 27 9 1 4 | 122 102 | (+) 68904 | 0.005722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.004970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4937 % Double Excitation Contribution (+/-): 0.3773 % / 1.1290 % ||T1||/||T2|| : 8.0862 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 | | 0.238463 | | 1 3 | 2 1 | 142 | | 0.790332 | | 1 3 | 4 1 | 144 | | 0.374823 | | 1 3 | 7 1 | 147 | | 0.295846 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.027694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.198488 Printed all double excitations greater than 0.024546 ******************************************************************************* -------------------------- 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 0.3425481713 9.3212098984 2 0.3438582875 9.3568599753 3 0.4154050546 11.3037465435 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.994522975455141 @@ 4 2 -106.993212859193648 @@ 4 3 -106.921666092106250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2727 % Double Excitation Contribution : 4.7273 % ||T1||/||T2|| : 4.4893 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 | | 0.536742 | | 2 3 | 2 1 | 97 | | -0.371858 | | 3 2 | 1 1 | 65 | | 0.536741 | | 3 2 | 2 1 | 66 | | -0.371858 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 3 | 152 63 | 12304 | -0.010268 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010198 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010198 | | 3 1 1 2 | 1 44 3 1 | 63 168 | 32795 | 0.010268 | | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.008700 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.009338 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.010077 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.011528 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.012039 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.015458 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.024450 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.031078 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.028027 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.038013 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.012290 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.016575 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.024747 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013155 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015808 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012895 | | 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | 0.009011 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.013370 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020545 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.025581 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.022747 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.030341 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.009367 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.012788 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.019074 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.010010 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012513 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.009762 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.011751 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.011946 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.018229 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.021412 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.020723 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.025909 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.009688 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.010054 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.017134 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.009140 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011022 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.015308 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.016537 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.014499 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.015858 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.018293 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.010075 | | 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | -0.010515 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.013370 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020545 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.025581 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.022747 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.030341 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.009367 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.012788 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.019074 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.009397 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | -0.010656 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.009409 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.011207 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.011751 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.017134 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.009140 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.011022 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.009560 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.010053 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.011348 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.015308 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.016537 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.014499 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.015858 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.018293 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.010889 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.016023 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.017737 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.017639 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.020800 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013404 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.008868 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.010053 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.011348 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.008700 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.009338 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.010077 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.011528 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.012039 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.010010 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012513 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.009762 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.015458 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.024450 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.031078 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.028027 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.038013 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.012290 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.016575 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.024747 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.010889 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.016023 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.017737 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.017639 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.020800 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.010074 | | 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | -0.010515 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.009397 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.010656 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.009409 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.011207 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.008850 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.009560 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.008940 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.009065 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013155 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015808 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012895 | | 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | 0.009011 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.013404 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.008868 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.011946 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.018229 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.021412 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.020723 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.025909 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.009688 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.010055 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.008850 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.008940 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.009065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.195215 Printed all double excitations greater than 0.008697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5037 % Double Excitation Contribution : 4.4963 % ||T1||/||T2|| : 4.6087 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 | | -0.539155 | | 2 3 | 2 1 | 97 | | 0.370474 | | 3 2 | 1 1 | 65 | | 0.539155 | | 3 2 | 2 1 | 66 | | -0.370474 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 3 | 152 63 | 12304 | -0.010332 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010332 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.010332 | | 3 1 1 2 | 1 44 3 1 | 63 168 | 32795 | -0.010332 | | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.008717 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.009347 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.010114 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.011563 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.012085 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.013234 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.022959 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.030456 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.027497 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.037882 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.012178 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.016618 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.024712 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013143 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015793 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012909 | | 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | 0.009003 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.013234 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020387 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.025508 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.022693 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.030423 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.009399 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.012884 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.019163 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.010069 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012603 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.009829 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.011709 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.015482 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.020024 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.019618 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.025314 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.009419 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.009959 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016847 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.008995 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.010845 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.015395 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.016618 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.014574 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.015930 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.018377 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.010125 | | 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | 0.010567 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.013234 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.020387 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.025508 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.022693 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.030423 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.009399 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.012884 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.019163 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.009388 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.010625 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.009389 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.011177 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.011709 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016847 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.008995 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.010845 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.009316 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.010623 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.015395 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.016618 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.014574 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.015930 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.018377 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.010542 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.015482 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.017387 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.017224 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.020641 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013346 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.008913 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.010623 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.008717 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.009347 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.010114 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.011563 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012085 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.010069 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012603 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.009829 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.013234 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.022959 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.030456 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.027497 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.037882 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.012178 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.016618 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.024712 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.010542 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.015482 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.017387 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.017224 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.020641 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.010125 | | 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | -0.010567 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.009388 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.010625 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.009389 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.011177 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.009316 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.008496 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.013143 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015793 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012909 | | 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | -0.009003 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013346 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.008913 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.015482 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.020024 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.019618 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.025314 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.009419 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.009959 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.008496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.195452 Printed all double excitations greater than 0.008482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4007 % Double Excitation Contribution : 4.5993 % ||T1||/||T2|| : 4.5544 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 | | 0.411409 | | 2 3 | 2 1 | 97 | | 0.511728 | | 2 3 | 4 1 | 99 | | -0.203735 | | 3 2 | 1 1 | 65 | | 0.411438 | | 3 2 | 2 1 | 66 | | 0.511765 | | 3 2 | 4 1 | 68 | | -0.203750 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 2 1 3 | 152 64 | 12500 | -0.009805 | | 1 2 3 1 | 49 2 1 3 | 189 64 | 12537 | 0.009734 | | 3 1 1 2 | 2 9 3 1 | 64 133 | 25936 | 0.009733 | | 3 1 1 2 | 2 44 3 1 | 64 168 | 32796 | 0.009805 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.008832 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.009498 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.011783 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.016528 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.023992 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.019841 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.029479 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.014029 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.019024 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.010098 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.012109 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.010554 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.010079 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.012796 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.019629 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.015117 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.023319 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.011308 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.014471 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.009438 | | 4 1 1 1 | 14 37 4 3 | 62 149 | 57126 | -0.008895 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.017137 | | 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | -0.010199 | | 4 1 1 1 | 13 38 1 3 | 13 150 | 57203 | -0.010344 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.012015 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.024580 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.028866 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.027700 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.035939 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.012461 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.015171 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.023696 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012612 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.015119 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | 0.012079 | | 4 1 1 1 | 10 38 4 3 | 58 150 | 57248 | 0.008659 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | -0.011073 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.011403 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.010919 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.012916 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.013434 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.011751 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.012046 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.014911 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.010078 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.012795 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.019627 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.015116 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.023317 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.011307 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.014470 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.014062 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.015471 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.013551 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.015372 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.017136 | | 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | -0.010198 | | 4 1 1 1 | 11 52 4 4 | 59 220 | 66069 | -0.010343 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.023694 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012611 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.015118 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | 0.012078 | | 4 1 1 1 | 9 53 1 4 | 9 221 | 66145 | 0.008658 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.012917 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.013435 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.011751 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.012047 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.014912 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.009445 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.011064 | | 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | -0.011410 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.009354 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.021217 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.023407 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.023004 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028563 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.009947 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.011407 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.018377 | | 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | 0.009652 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.012000 | | 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | 0.009101 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.008831 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.009497 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.009438 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.011782 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.016527 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.023990 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.019839 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.029477 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.014028 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.019023 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.009353 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.021216 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.023405 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.023002 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028561 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.009946 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.011406 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.014063 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.015472 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.013552 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.015373 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | -0.011681 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.010676 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.012571 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.013612 | | 2 1 3 1 | 23 42 1 3 | 118 154 | 57812 | 0.009421 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.010098 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.012108 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.010553 | | 2 1 3 1 | 13 51 1 4 | 108 219 | 65992 | -0.008895 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.009444 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.011063 | | 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | -0.011410 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.018376 | | 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | 0.009651 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.011999 | | 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | 0.009101 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.012014 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024579 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.028863 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.027698 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.035937 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.012461 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.015170 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | -0.011072 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.011402 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.010918 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | -0.011681 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.010676 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.012570 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.013611 | | 3 2 2 2 | 5 1 1 1 | 69 225 | 66709 | 0.009420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.195347 Printed all double excitations greater than 0.008578 ******************************************************************************* -------------------------- 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 0.3388650914 9.2209881961 2 0.3433720702 9.3436293288 3 0.4140977869 11.2681739810 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.998206055356277 @@ 4 2 -106.993699076519931 @@ 4 3 -106.922973359765223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5711 % Double Excitation Contribution (+/-): 0.3267 % / 1.1023 % ||T1||/||T2|| : 8.3056 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 | | 0.529298 | | 2 3 | 2 1 | 97 | | -0.385790 | | 3 2 | 1 1 | 65 | | 0.529298 | | 3 2 | 2 1 | 66 | | -0.385790 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 3 | 152 63 | (-) 12304 | 0.004997 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.005062 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005062 | | 3 1 1 2 | 1 44 3 1 | 63 168 | (-) 32795 | 0.004997 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.004969 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.005683 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | 0.005939 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.006424 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.011164 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.014872 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.013450 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018601 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.006001 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.008172 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012166 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006480 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007800 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006356 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.005131 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.009056 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.008996 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.012073 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.007946 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.010776 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.012106 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.014782 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.005212 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.006297 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007604 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009348 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | -0.004918 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | 0.005140 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006160 | | 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | -0.004803 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.005059 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.006143 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.007859 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.010330 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.010050 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013202 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.004888 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.005253 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008817 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.005735 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.006453 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.007567 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.006930 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.008176 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.006077 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.007166 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.006690 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.007845 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.007603 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009035 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.004994 | | 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | 0.005202 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.005131 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.009056 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.012073 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.010776 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.014782 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.006297 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009348 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.004921 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | 0.005588 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.004920 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.004980 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.005861 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.005059 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.006143 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008817 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.005735 | | 4 1 1 1 | 1 55 1 4 | 1 223 | (-) 66389 | -0.004871 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.005989 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.006453 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.007567 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.006930 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.008176 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.006077 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.007166 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.006690 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.007845 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.007603 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.009035 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006389 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.004863 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.008250 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.004857 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.008336 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.008250 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.010483 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.005503 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006847 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.005989 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.004969 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.005683 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.005939 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.004918 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006160 | | 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | -0.004803 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.006424 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.011164 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.014872 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.013450 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.018601 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.006001 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.008172 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012166 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.006389 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.008250 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.008336 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.010483 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | 0.004994 | | 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | 0.005202 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.004921 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | 0.005588 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.004920 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.004980 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.005861 | | 2 1 3 1 | 17 40 1 3 | 112 152 | (-) 57554 | -0.004871 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006480 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007800 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006356 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006847 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.007859 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.010330 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.010050 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013202 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.004888 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.005253 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.008996 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.004863 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.007946 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.004857 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.012106 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.008250 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.005140 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.005212 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007604 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.005503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.198566 Printed all double excitations greater than 0.004782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4929 % Double Excitation Contribution (+/-): 0.3405 % / 1.1666 % ||T1||/||T2|| : 8.0842 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 | | 0.545884 | | 2 3 | 2 1 | 97 | | -0.377043 | | 3 2 | 1 1 | 65 | | -0.545884 | | 3 2 | 2 1 | 66 | | 0.377043 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 3 | 152 63 | (-) 12304 | -0.005180 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.005180 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005180 | | 3 1 1 2 | 1 44 3 1 | 63 168 | (-) 32795 | 0.005180 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.005121 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.005861 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.006117 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.007781 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.012331 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.015735 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014195 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.019321 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.006252 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.008450 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.012600 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.006705 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008067 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006574 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.005381 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.004966 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.009466 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.009579 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.012545 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.008451 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.011169 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.012796 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.015245 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.005421 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.006475 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007982 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.009608 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.005045 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.005418 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006309 | | 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.004935 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.004916 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.005965 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.005920 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.009036 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.010748 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.010353 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.013121 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.005141 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008701 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.005642 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.006636 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.007794 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.007137 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.008418 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.006246 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.007380 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.006877 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008069 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.007833 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009304 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.005127 | | 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | 0.005349 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.005381 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.009466 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.012545 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.011169 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.015245 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.006475 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009608 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | 0.005425 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.005700 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.004916 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.005965 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008701 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.005642 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.004934 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.005750 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.006636 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.007794 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.007137 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.008418 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.006246 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.007380 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.006877 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.008069 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007833 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.009304 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.006479 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.004992 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.008180 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.005037 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.008335 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.008434 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.010244 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.005584 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006661 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | -0.004934 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.005750 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.005121 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.005861 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.006117 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.005045 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006309 | | 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | -0.004935 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.007781 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.012331 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.015735 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.014195 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.019320 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.006252 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.008450 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012600 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.004966 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.006479 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.008180 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.008335 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.010244 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | -0.005127 | | 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | -0.005349 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.005425 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.005700 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006705 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008067 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006574 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006661 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.005920 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.009036 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.010748 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.010353 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013121 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.005141 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.009579 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.004992 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.008451 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.005037 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.012796 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.008434 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.005418 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.005421 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007982 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.005584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.198487 Printed all double excitations greater than 0.004910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4705 % Double Excitation Contribution (+/-): 0.3801 % / 1.1494 % ||T1||/||T2|| : 8.0238 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 | | 0.438472 | | 2 3 | 2 1 | 97 | | 0.500174 | | 2 3 | 4 1 | 99 | | -0.209999 | | 3 2 | 1 1 | 65 | | 0.438530 | | 3 2 | 2 1 | 66 | | 0.500254 | | 3 2 | 4 1 | 68 | | -0.210029 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | 0.005054 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.005346 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.010008 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.012777 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.011148 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.015782 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.007411 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.010178 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.005393 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006454 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.005609 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011390 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008292 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.009212 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.010451 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.009042 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.008753 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.010807 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.012524 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.005089 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.005951 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.006411 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.007771 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.005045 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.006984 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.008398 | | 4 1 1 1 | 6 38 1 3 | 6 150 | (-) 57196 | 0.005000 | | 4 1 1 1 | 13 38 1 3 | 13 150 | (-) 57203 | 0.005070 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007411 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.010037 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.014089 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012609 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017414 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.005884 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.007468 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.011493 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.006143 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.007389 | | 4 1 1 1 | 9 38 4 3 | 57 150 | (-) 57247 | -0.005894 | | 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.005397 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.005904 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.006832 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.006177 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.007126 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.005311 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.006231 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.005474 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.006414 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.006749 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.007912 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.008291 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.010450 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.008752 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.012523 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.005950 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.007770 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.005898 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.006906 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | 0.006327 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | -0.007590 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.005619 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.006645 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006379 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007533 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.006983 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.008397 | | 4 1 1 1 | 4 52 4 4 | 52 220 | (-) 66062 | 0.004999 | | 4 1 1 1 | 11 52 4 4 | 59 220 | (-) 66069 | 0.005069 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.011491 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.006142 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007388 | | 4 1 1 1 | 8 53 1 4 | 8 221 | (-) 66144 | -0.005893 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.005905 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.006833 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.006178 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.007127 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.005312 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.006231 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.005474 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.006415 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.006750 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.007913 | | 3 1 2 1 | 4 37 1 3 | 68 149 | (-) 57132 | -0.005401 | | 3 1 2 1 | 14 37 1 3 | 78 149 | (-) 57142 | 0.005582 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.006521 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.007951 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.009541 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.011430 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.005644 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010152 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011232 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013780 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.005639 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.007144 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.008879 | | 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | -0.005849 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.005053 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.005044 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.005345 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.010006 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.012776 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.011147 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.015780 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.007410 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.010177 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011389 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.006520 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.007950 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.011429 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010151 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.013778 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.005638 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.005898 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.006907 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | 0.006328 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.007591 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.005620 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.006646 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006380 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007534 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.005471 | | 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | -0.005250 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.006824 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.005393 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.006453 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.005608 | | 2 1 3 1 | 19 51 1 4 | 114 219 | (-) 65998 | -0.005400 | | 2 1 3 1 | 29 51 1 4 | 124 219 | (-) 66008 | 0.005581 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.008878 | | 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | -0.005848 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007410 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.010035 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.014087 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.012607 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017411 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.005883 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.007467 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.009211 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.009539 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.009040 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.005643 | | 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.005396 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.005470 | | 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | -0.005249 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.010806 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011230 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.006823 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.005088 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.006410 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.007143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.004947 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 : -107.3370711467075296 Iter. 1: Coupled cluster CC3 energy : -107.3478062233790240 Iter. 2: Coupled cluster CC3 energy : -107.3472545280447434 Iter. 3: Coupled cluster CC3 energy : -107.3473580007556620 Iter. 4: Coupled cluster CC3 energy : -107.3474273433030248 Iter. 5: Coupled cluster CC3 energy : -107.3474313431644731 Iter. 6: Coupled cluster CC3 energy : -107.3474252283591852 Iter. 7: Coupled cluster CC3 energy : -107.3474257274971251 Iter. 8: Coupled cluster CC3 energy : -107.3474261903639473 Iter. 9: Coupled cluster CC3 energy : -107.3474260410967389 Iter. 10: Coupled cluster CC3 energy : -107.3474260822432313 Iter. 11: Coupled cluster CC3 energy : -107.3474260891287742 CC3 energy converged to within 0.10D-07 is -107.347426089129 Final 2-norm of the CC vector function: 7.21816795D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9656180119 Total RSTAR energy: -107.3370711467 Total CC3 energy: -107.3474260891 +--------------------------------------------+ ! 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= 0.357982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2766450594 7.5278950023 2 0.3417277996 9.2988864497 3 0.3548884720 9.6570065646 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.070781029686131 @@ 1 2 -107.005698289544455 @@ 1 3 -106.992537617081197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3005 % Double Excitation Contribution : 8.6995 % ||T1||/||T2|| : 3.2396 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 | | 0.765938 | | 1 1 | 2 4 | 170 | | -0.196836 | | 1 1 | 3 4 | 171 | | -0.454266 | | 1 1 | 6 4 | 174 | | 0.200141 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.062247 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.063457 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.062247 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.063457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.191103 Printed all double excitations greater than 0.058990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4059 % Double Excitation Contribution : 7.5941 % ||T1||/||T2|| : 3.4883 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 | | -0.527794 | | 2 2 | 2 1 | 226 | | 0.367268 | | 3 3 | 1 1 | 256 | | 0.527794 | | 3 3 | 2 1 | 257 | | -0.367268 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.011190 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | 0.011467 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.012946 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.012259 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.013002 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.025666 | | 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | 0.015454 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | -0.012202 | | 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | -0.024471 | | 2 1 2 1 | 2 10 1 4 | 226 178 | 25603 | 0.015397 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.020050 | | 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | -0.012771 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.020031 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.014008 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | -0.021734 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.013829 | | 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | 0.011385 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.011190 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.011467 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.012946 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.012259 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.013002 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.025666 | | 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | -0.015454 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.012202 | | 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | 0.024471 | | 3 1 3 1 | 2 10 1 4 | 257 178 | 33074 | -0.015397 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.020050 | | 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | 0.012771 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020031 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.014008 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.021734 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.013829 | | 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | -0.011385 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | 0.023289 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.052587 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.051203 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.045164 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.049412 | | 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.016812 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.019050 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.028399 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.014312 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.016529 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.012519 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | 0.025380 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.039077 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.037327 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.033989 | | 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | 0.014122 | | 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | 0.011035 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.019846 | | 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011560 | | 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | 0.012002 | | 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | -0.019343 | | 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.015276 | | 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | 0.012127 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.019316 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.035012 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.030173 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.039855 | | 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | -0.012202 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.015409 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.022227 | | 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | -0.011046 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.013252 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.019316 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.018081 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.016853 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.025795 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.015278 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.035012 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.018081 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.030173 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.016853 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.039855 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.025795 | | 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.012202 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.015409 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.022227 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.015278 | | 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.011046 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.013252 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.023289 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.052587 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.051203 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.045164 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.049412 | | 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.016812 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.019050 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.028399 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.014312 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.016529 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.012519 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.025380 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.039077 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.037327 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.033989 | | 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | -0.014122 | | 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | -0.011035 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.019846 | | 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011560 | | 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | -0.012002 | | 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | 0.019343 | | 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.015276 | | 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | -0.012127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.192256 Printed all double excitations greater than 0.011023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4122 % Double Excitation Contribution : 8.5878 % ||T1||/||T2|| : 3.2626 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 | | 0.270764 | | 2 2 | 1 1 | 225 | | 0.546970 | | 2 2 | 2 1 | 226 | | -0.295270 | | 3 3 | 1 1 | 256 | | 0.546970 | | 3 3 | 2 1 | 257 | | -0.295270 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.018872 | | 1 1 1 1 | 10 2 4 4 | 178 170 | 15923 | 0.016288 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.014516 | | 1 1 1 1 | 16 2 4 4 | 184 170 | 17006 | 0.013364 | | 1 1 1 1 | 18 2 4 4 | 186 170 | 17375 | 0.015558 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.013307 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | -0.012539 | | 2 1 2 1 | 2 2 1 4 | 226 170 | 25595 | 0.013630 | | 2 1 2 1 | 3 2 1 4 | 227 170 | 25821 | 0.020541 | | 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | -0.016823 | | 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | -0.022394 | | 2 1 2 1 | 10 2 1 4 | 234 170 | 27431 | -0.011849 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.022976 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.013552 | | 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | 0.024928 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.020386 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | 0.020461 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.022440 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.013307 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.012539 | | 3 1 3 1 | 2 2 1 4 | 257 170 | 33066 | 0.013630 | | 3 1 3 1 | 3 2 1 4 | 258 170 | 33323 | 0.020541 | | 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | -0.016823 | | 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | -0.022394 | | 3 1 3 1 | 10 2 1 4 | 265 170 | 35150 | -0.011849 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.022976 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.013552 | | 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | 0.024928 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.020386 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020461 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.022440 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.024560 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.051930 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.051108 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.044695 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.050236 | | 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | 0.016684 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.019863 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.029007 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.014642 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.016881 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.012997 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.021139 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.030000 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.028488 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.025858 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.015254 | | 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.045419 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.047190 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.045319 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.038883 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.041928 | | 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | 0.013381 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.015872 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.022755 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.013257 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.047190 | | 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.038101 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.025953 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.024781 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.020968 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.045319 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.025953 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.038883 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.024781 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.041928 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.020968 | | 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.013381 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.015872 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.022755 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.013257 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.024560 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.051930 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.051108 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.044695 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.050236 | | 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.016684 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.019863 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.029007 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.014642 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.016881 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.012997 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.021139 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.030000 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.028488 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.025858 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.015254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.191219 Printed all double excitations greater than 0.011722 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= 0.354888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276654 7.528136 2 0.341730 9.298934 3 0.354895 9.657194 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.992530745682302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3111 % Double Excitation Contribution : 8.6889 % ||T1||/||T2|| : 3.2418 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 | | 0.765992 | | 1 1 | 2 4 | 170 | | -0.196851 | | 1 1 | 3 4 | 171 | | -0.454286 | | 1 1 | 6 4 | 174 | | 0.200144 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.062189 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.063424 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.062189 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.063424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.191114 Printed all double excitations greater than 0.058954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4122 % Double Excitation Contribution : 7.5878 % ||T1||/||T2|| : 3.4899 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 | | -0.527832 | | 2 2 | 2 1 | 226 | | 0.367260 | | 3 3 | 1 1 | 256 | | 0.527832 | | 3 3 | 2 1 | 257 | | -0.367260 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.011186 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | 0.011464 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.012943 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.012256 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.012991 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.025646 | | 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | 0.015443 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | -0.012193 | | 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | -0.024458 | | 2 1 2 1 | 2 10 1 4 | 226 178 | 25603 | 0.015389 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.020040 | | 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | -0.012765 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.020024 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.014003 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | -0.021729 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.013826 | | 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | 0.011383 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.011186 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.011464 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.012943 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.012256 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.012991 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.025646 | | 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | -0.015443 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.012193 | | 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | 0.024458 | | 3 1 3 1 | 2 10 1 4 | 257 178 | 33074 | -0.015389 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.020040 | | 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | 0.012765 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020024 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.014003 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.021729 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.013826 | | 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | -0.011383 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | 0.023269 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.052547 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.051172 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.045140 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.049396 | | 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.016807 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.019046 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.028395 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.014311 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.016529 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.012520 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | 0.025362 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.039059 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.037310 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.033979 | | 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | 0.014117 | | 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | 0.011033 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.019842 | | 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011559 | | 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | 0.011999 | | 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | -0.019340 | | 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.015275 | | 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | 0.012126 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.019299 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.034985 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.030153 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.039839 | | 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | -0.012197 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.015405 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.022222 | | 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | -0.011044 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.013251 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.019299 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.018067 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.016841 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.025784 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.015274 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.034985 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.018067 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.030153 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.016841 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.039839 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.025784 | | 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.012197 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.015405 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.022222 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.015274 | | 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.011044 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.013251 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.023269 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.052547 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.051172 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.045140 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.049396 | | 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.016807 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.019046 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.028395 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.014311 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.016529 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.012520 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.025362 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.039059 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.037310 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.033979 | | 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | -0.014117 | | 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | -0.011033 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.019842 | | 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011559 | | 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | -0.011999 | | 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | 0.019340 | | 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.015275 | | 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | -0.012126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.192263 Printed all double excitations greater than 0.011018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4217 % Double Excitation Contribution : 8.5783 % ||T1||/||T2|| : 3.2646 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 | | 0.270780 | | 2 2 | 1 1 | 225 | | 0.547003 | | 2 2 | 2 1 | 226 | | -0.295285 | | 3 3 | 1 1 | 256 | | 0.547003 | | 3 3 | 2 1 | 257 | | -0.295285 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.018858 | | 1 1 1 1 | 10 2 4 4 | 178 170 | 15923 | 0.016278 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.014509 | | 1 1 1 1 | 16 2 4 4 | 184 170 | 17006 | 0.013359 | | 1 1 1 1 | 18 2 4 4 | 186 170 | 17375 | 0.015554 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.013304 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | -0.012537 | | 2 1 2 1 | 2 2 1 4 | 226 170 | 25595 | 0.013616 | | 2 1 2 1 | 3 2 1 4 | 227 170 | 25821 | 0.020523 | | 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | -0.016810 | | 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | -0.022383 | | 2 1 2 1 | 10 2 1 4 | 234 170 | 27431 | -0.011846 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.022955 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.013540 | | 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | 0.024912 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.020375 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | 0.020453 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.022433 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.013304 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.012537 | | 3 1 3 1 | 2 2 1 4 | 257 170 | 33066 | 0.013616 | | 3 1 3 1 | 3 2 1 4 | 258 170 | 33323 | 0.020523 | | 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | -0.016810 | | 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | -0.022383 | | 3 1 3 1 | 10 2 1 4 | 265 170 | 35150 | -0.011846 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.022955 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.013540 | | 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | 0.024912 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.020375 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020453 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.022433 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.024536 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.051886 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.051072 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.044668 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.050218 | | 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | 0.016678 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.019858 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.029002 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.014641 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.016880 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.012997 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.021122 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.029981 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.028471 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.025850 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.015252 | | 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.045368 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.047144 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.045282 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.038855 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.041910 | | 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | 0.013376 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.015868 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.022750 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.013256 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.047144 | | 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.038066 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.025933 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.024764 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.020960 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.045282 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.025933 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.038855 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.024764 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.041910 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.020960 | | 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.013376 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.015868 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.022750 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.013256 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.024536 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.051886 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.051072 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.044668 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.050218 | | 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.016678 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.019858 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.029002 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.014641 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.016880 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.012997 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.021122 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.029981 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.028471 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.025850 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.015252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.191229 Printed all double excitations greater than 0.011715 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= 0.341730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276676 7.528742 2 0.341729 9.298911 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.005697379962299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3564 % Double Excitation Contribution : 8.6436 % ||T1||/||T2|| : 3.2510 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 | | 0.766192 | | 1 1 | 2 4 | 170 | | -0.196899 | | 1 1 | 3 4 | 171 | | -0.454386 | | 1 1 | 6 4 | 174 | | 0.200182 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.061902 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.063281 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.061902 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.063281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.191161 Printed all double excitations greater than 0.058800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4392 % Double Excitation Contribution : 7.5608 % ||T1||/||T2|| : 3.4966 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 | | -0.527945 | | 2 2 | 2 1 | 226 | | 0.367278 | | 3 3 | 1 1 | 256 | | 0.527945 | | 3 3 | 2 1 | 257 | | -0.367278 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.011178 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | 0.011460 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.012939 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.012262 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.012936 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.025546 | | 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | 0.015384 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | -0.012156 | | 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | -0.024395 | | 2 1 2 1 | 2 10 1 4 | 226 178 | 25603 | 0.015350 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.020001 | | 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | -0.012740 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.020001 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.013986 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | -0.021716 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.013815 | | 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | 0.011381 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.011178 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.011460 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.012939 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.012262 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.012936 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.025546 | | 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | -0.015384 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.012156 | | 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | 0.024395 | | 3 1 3 1 | 2 10 1 4 | 257 178 | 33074 | -0.015350 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.020001 | | 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | 0.012740 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020001 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.013986 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.021716 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.013815 | | 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | -0.011381 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | 0.023180 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.052373 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.051036 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.045031 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.049331 | | 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.016781 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.019037 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.028384 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.014310 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.016533 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.012529 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | 0.025291 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.038965 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.037234 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.033936 | | 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | 0.014097 | | 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | 0.011028 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.019832 | | 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011560 | | 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | 0.011982 | | 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | -0.019310 | | 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.015267 | | 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | 0.012118 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.019216 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.034856 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.030056 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.039764 | | 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | -0.012174 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.015394 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.022208 | | 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | -0.011043 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.013254 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.019216 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.018002 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.016792 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.025735 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.015261 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.034856 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.018002 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.030056 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.016792 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.039764 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.025735 | | 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.012174 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.015394 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.022208 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.015261 | | 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.011043 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | 0.013254 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.023180 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.052373 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.051036 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.045031 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.049331 | | 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.016781 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.019037 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.028384 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.014310 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.016533 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | 0.012529 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.025291 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.038965 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.037234 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.033936 | | 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | -0.014097 | | 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | -0.011028 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.019832 | | 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011560 | | 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | -0.011982 | | 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | 0.019310 | | 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.015267 | | 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | -0.012118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.192291 Printed all double excitations greater than 0.010999 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276813 7.532466 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276813 7.532475 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.070612714154819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5644 % Double Excitation Contribution : 8.4356 % ||T1||/||T2|| : 3.2946 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 | | 0.766941 | | 1 1 | 2 4 | 170 | | -0.197437 | | 1 1 | 3 4 | 171 | | -0.454796 | | 1 1 | 6 4 | 174 | | 0.200347 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.060590 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.062585 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.060590 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.062585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.191379 Printed all double excitations greater than 0.058088 -------------------------- 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= 0.338866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2753557418 7.4928108857 2 0.3333310089 9.0703981536 3 0.3388360381 9.2201976168 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.072070347286683 @@ 1 2 -107.014095080180368 @@ 1 3 -107.008590051032868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5362 % Double Excitation Contribution (+/-): 1.2156 % / 2.2482 % ||T1||/||T2|| : 5.2792 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 | | 0.780384 | | 1 1 | 2 4 | 170 | | -0.207819 | | 1 1 | 3 4 | 171 | | -0.466592 | | 1 1 | 6 4 | 174 | | 0.208390 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007830 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.008395 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.008937 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.009644 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.009950 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.011119 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.011503 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.022307 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.011072 | | 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.021701 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.019526 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | -0.009056 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.019956 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.020927 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.013013 | | 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.011118 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.012815 | | 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | -0.012289 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.011348 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.012054 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.012047 | | 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | 0.008523 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.015835 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.017465 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.024864 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.027623 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.028454 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.031556 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.025955 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.029028 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.027676 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.032241 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.010264 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.011277 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.008355 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.009495 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014979 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.017507 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.008599 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.009164 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.012085 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.008165 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.008489 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008946 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.010196 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.014366 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.016453 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.016026 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.018123 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.015639 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.017790 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015900 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.018788 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.007555 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.008990 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.010542 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.008363 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.007923 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.015835 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.017465 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.024864 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.027623 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.028454 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.031556 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.025955 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.029028 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.027676 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.032241 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.010264 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.011277 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.008355 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.009495 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014979 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.017507 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.008599 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.009164 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.012085 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.008165 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.008489 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008946 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.010196 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.014366 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.016453 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.016026 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.018123 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.015639 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.017790 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015900 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.018788 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.007555 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.008990 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.010542 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.008363 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.007923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.196506 Printed all double excitations greater than 0.007445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6590 % Double Excitation Contribution (+/-): 0.9937 % / 1.3473 % ||T1||/||T2|| : 6.4589 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 | | 0.506208 | | 2 2 | 2 1 | 226 | | -0.389672 | | 3 3 | 1 1 | 256 | | 0.506208 | | 3 3 | 2 1 | 257 | | -0.389672 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.011343 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.011633 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.007895 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.007324 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | 0.010641 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | -0.011468 | | 2 1 2 1 | 2 10 1 4 | 226 178 | (+) 25603 | -0.007299 | | 2 1 2 1 | 2 10 1 4 | 226 178 | (-) 25603 | 0.007886 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.008503 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.009390 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.006504 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008574 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.009474 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006701 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007246 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.009101 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.010304 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.006371 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.007223 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.011343 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.011633 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.007895 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.007324 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | 0.010641 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | -0.011468 | | 3 1 3 1 | 2 10 1 4 | 257 178 | (+) 33074 | -0.007299 | | 3 1 3 1 | 2 10 1 4 | 257 178 | (-) 33074 | 0.007886 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.008503 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.009390 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | -0.006504 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.008574 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.009474 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006701 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007246 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.009101 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.010304 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.006371 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.007223 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009435 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.017884 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.015923 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.022169 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.007085 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.009097 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013270 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006788 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007939 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.009913 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.009541 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.015673 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009949 | | 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.006252 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | 0.006381 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.019054 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.021570 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.008469 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.020257 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.015832 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.017354 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.013769 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017537 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.018534 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.006219 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.007248 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.009078 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010452 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.006267 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.021570 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.008469 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021920 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.016576 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.008673 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.015846 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.008237 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.013121 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.012937 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.007006 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007798 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.020257 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.015832 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.016576 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.008673 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.011001 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.008422 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.006699 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.017354 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.013769 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.015846 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.008237 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.008422 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.009798 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.017537 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.018534 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.013121 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.012937 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.006699 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.006219 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.007248 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.009078 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.010452 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.007006 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007798 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.006267 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.009435 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.017884 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.015923 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.022169 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | 0.007085 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.009097 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.013270 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006788 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007939 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.009913 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.009541 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.015673 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.009949 | | 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | -0.006252 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.006381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9123 Printed all single excitations greater than 0.197645 Printed all double excitations greater than 0.006120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4809 % Double Excitation Contribution (+/-): 0.6102 % / 1.9088 % ||T1||/||T2|| : 6.2207 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 | | 0.528041 | | 2 2 | 2 1 | 226 | | -0.383019 | | 3 3 | 1 1 | 256 | | -0.528041 | | 3 3 | 2 1 | 257 | | 0.383019 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.006458 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.006447 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.011509 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.012711 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.007171 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.007948 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | 0.010917 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | -0.012167 | | 2 1 2 1 | 2 10 1 4 | 226 178 | (+) 25603 | -0.006919 | | 2 1 2 1 | 2 10 1 4 | 226 178 | (-) 25603 | 0.008002 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.008832 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.009976 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.006620 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008826 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.009997 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006408 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007295 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.009385 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.010846 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.007212 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.006458 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.006447 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.011509 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.012711 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | 0.007171 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.007948 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | -0.010917 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | 0.012167 | | 3 1 3 1 | 2 10 1 4 | 257 178 | (+) 33074 | 0.006919 | | 3 1 3 1 | 2 10 1 4 | 257 178 | (-) 33074 | -0.008002 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.008832 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.009976 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | 0.006620 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008826 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.009997 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006408 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007295 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.009385 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.010846 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.007212 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.010346 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.019257 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.017038 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023471 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.007487 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.009569 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013961 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.007128 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.008325 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.010308 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.009787 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.015841 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009948 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.021247 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.008660 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.023891 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.015760 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.022755 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.013430 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.019746 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017497 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.020695 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | 0.006832 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.006496 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.007620 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.009351 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.011226 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.006553 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.008660 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.023891 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.023507 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.008279 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.017751 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.007786 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.017031 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.011665 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.014653 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006709 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.008151 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.015760 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.022755 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.008279 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.017751 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.011185 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | 0.008753 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | 0.006874 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.013430 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.019746 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.007786 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.017031 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | 0.008753 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | -0.010132 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.017497 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.020695 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.011665 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.014653 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | 0.006874 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | 0.006832 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.006496 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.007620 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.009351 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.011226 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006709 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.008151 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.006553 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.010346 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.019257 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.017038 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023471 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.007487 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.009569 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013961 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.007128 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008325 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.010308 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.009787 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015841 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.197465 Printed all double excitations greater than 0.006349 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= 0.338836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275355 7.492801 2 0.333331 9.070391 3 0.338836 9.220191 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.008590303049218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5362 % Double Excitation Contribution (+/-): 1.2156 % / 2.2482 % ||T1||/||T2|| : 5.2792 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 | | 0.780384 | | 1 1 | 2 4 | 170 | | -0.207819 | | 1 1 | 3 4 | 171 | | -0.466592 | | 1 1 | 6 4 | 174 | | 0.208390 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007830 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.008395 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.008937 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.009644 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.009950 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.011119 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.011503 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.022307 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.011072 | | 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.021701 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.019526 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | -0.009056 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.019956 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.020927 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.013013 | | 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.011118 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.012815 | | 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | -0.012289 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.011348 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.012054 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.012047 | | 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | 0.008523 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.015835 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.017465 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.024864 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.027623 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.028454 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.031556 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.025955 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.029028 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.027676 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.032241 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.010264 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.011277 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.008355 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.009495 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014979 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.017507 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.008599 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.009164 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.012085 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.008165 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.008489 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008946 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.010196 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.014366 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.016453 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.016026 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.018123 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.015639 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.017790 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015900 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.018788 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.007555 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.008990 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.010542 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.008363 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.007923 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.015835 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.017465 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.024864 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.027623 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.028454 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.031556 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.025955 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.029028 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.027676 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.032241 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.010264 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.011277 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.008355 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.009495 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014979 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.017507 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.008599 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.009164 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.012085 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.008165 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.008489 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008946 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.010196 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.014366 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.016453 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.016026 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.018123 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.015639 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.017790 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015900 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.018788 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.007555 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.008990 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.010542 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.008363 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.007923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.196506 Printed all double excitations greater than 0.007445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6590 % Double Excitation Contribution (+/-): 0.9937 % / 1.3473 % ||T1||/||T2|| : 6.4589 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 | | 0.506208 | | 2 2 | 2 1 | 226 | | -0.389672 | | 3 3 | 1 1 | 256 | | 0.506208 | | 3 3 | 2 1 | 257 | | -0.389672 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.011343 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.011633 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.007895 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.007324 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | 0.010641 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | -0.011468 | | 2 1 2 1 | 2 10 1 4 | 226 178 | (+) 25603 | -0.007299 | | 2 1 2 1 | 2 10 1 4 | 226 178 | (-) 25603 | 0.007886 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.008503 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.009390 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.006504 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008574 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.009474 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006701 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007246 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.009101 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.010304 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.006371 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.007223 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.011343 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.011633 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.007895 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.007324 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | 0.010641 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | -0.011468 | | 3 1 3 1 | 2 10 1 4 | 257 178 | (+) 33074 | -0.007299 | | 3 1 3 1 | 2 10 1 4 | 257 178 | (-) 33074 | 0.007886 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.008503 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.009390 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | -0.006504 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.008574 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.009474 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006701 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007246 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.009101 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.010304 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.006371 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.007223 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009435 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.017884 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.015923 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.022169 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.007085 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.009097 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013270 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006788 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007939 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.009913 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.009541 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.015673 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009949 | | 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.006252 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | 0.006381 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.019054 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.021570 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.008469 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.020257 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.015832 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.017354 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.013769 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017537 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.018534 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.006219 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.007248 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.009078 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010452 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.006267 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.021570 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.008469 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021920 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.016576 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.008673 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.015846 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.008237 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.013121 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.012937 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.007006 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007798 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.020257 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.015832 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.016576 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.008673 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.011001 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.008422 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.006699 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.017354 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.013769 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.015846 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.008237 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.008422 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.009798 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.017537 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.018534 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.013121 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.012937 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.006699 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.006219 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.007248 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.009078 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.010452 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.007006 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007798 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.006267 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.009435 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.017884 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.015923 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.022169 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | 0.007085 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.009097 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.013270 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006788 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007939 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.009913 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.009541 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.015673 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.009949 | | 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | -0.006252 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.006381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9123 Printed all single excitations greater than 0.197645 Printed all double excitations greater than 0.006120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4809 % Double Excitation Contribution (+/-): 0.6102 % / 1.9088 % ||T1||/||T2|| : 6.2207 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 | | 0.528041 | | 2 2 | 2 1 | 226 | | -0.383019 | | 3 3 | 1 1 | 256 | | -0.528041 | | 3 3 | 2 1 | 257 | | 0.383019 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.006458 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.006447 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.011509 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.012711 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.007171 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.007948 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | 0.010917 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | -0.012167 | | 2 1 2 1 | 2 10 1 4 | 226 178 | (+) 25603 | -0.006919 | | 2 1 2 1 | 2 10 1 4 | 226 178 | (-) 25603 | 0.008002 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.008832 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.009976 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.006620 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008826 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.009997 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006408 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007295 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.009385 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.010846 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.007212 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.006458 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.006447 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.011509 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.012711 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | 0.007171 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.007948 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | -0.010917 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | 0.012167 | | 3 1 3 1 | 2 10 1 4 | 257 178 | (+) 33074 | 0.006919 | | 3 1 3 1 | 2 10 1 4 | 257 178 | (-) 33074 | -0.008002 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.008832 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.009976 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | 0.006620 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008826 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.009997 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006408 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007295 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.009385 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.010846 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.007212 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.010346 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.019257 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.017038 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023471 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.007487 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.009569 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013961 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.007128 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.008325 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.010308 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.009787 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.015841 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009948 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.021247 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.008660 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.023891 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.015760 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.022755 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.013430 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.019746 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017497 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.020695 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | 0.006832 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.006496 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.007620 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.009351 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.011226 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.006553 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.008660 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.023891 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.023507 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.008279 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.017751 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.007786 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.017031 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.011665 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.014653 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006709 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.008151 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.015760 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.022755 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.008279 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.017751 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.011185 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | 0.008753 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | 0.006874 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.013430 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.019746 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.007786 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.017031 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | 0.008753 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | -0.010132 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.017497 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.020695 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.011665 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.014653 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | 0.006874 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | 0.006832 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.006496 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.007620 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.009351 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.011226 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006709 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.008151 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.006553 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.010346 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.019257 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.017038 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023471 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.007487 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.009569 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013961 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.007128 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008325 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.010308 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.009787 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015841 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.197465 Printed all double excitations greater than 0.006349 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= 0.333331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275376 7.493369 2 0.333331 9.070397 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.014095139674126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5449 % Double Excitation Contribution (+/-): 1.2121 % / 2.2430 % ||T1||/||T2|| : 5.2861 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 | | 0.780438 | | 1 1 | 2 4 | 170 | | -0.207802 | | 1 1 | 3 4 | 171 | | -0.466598 | | 1 1 | 6 4 | 174 | | 0.208395 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007825 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.008388 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.008931 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.009638 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.009944 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.011116 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.011482 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.022264 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.011054 | | 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.021676 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.019506 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | -0.009046 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.019941 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.020916 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.013007 | | 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.011118 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.012796 | | 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | -0.012276 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.011336 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.012046 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.012043 | | 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | 0.008519 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.015793 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.017422 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.024807 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.027564 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.028399 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.031498 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.025910 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.028981 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.027645 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.032208 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.010253 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.011266 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.008349 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.009489 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014970 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.017498 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.008597 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.009163 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.012083 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.008151 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.008480 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008925 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.010174 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.014337 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.016421 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.015998 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.018094 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.015613 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.017764 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015884 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.018770 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.007548 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.008985 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.010537 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.008352 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.007917 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.015793 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.017422 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.024807 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.027564 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.028399 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.031498 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.025910 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.028981 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.027645 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.032208 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.010253 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.011266 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.008349 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.009489 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014970 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.017498 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.008597 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.009163 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.012083 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.008151 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.008480 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008925 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.010174 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.014337 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.016421 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.015998 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.018094 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.015613 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.017764 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015884 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.018770 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.007548 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.008985 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.010537 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.008352 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.007917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.196515 Printed all double excitations greater than 0.007435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6629 % Double Excitation Contribution (+/-): 0.9917 % / 1.3455 % ||T1||/||T2|| : 6.4643 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 | | 0.506235 | | 2 2 | 2 1 | 226 | | -0.389675 | | 3 3 | 1 1 | 256 | | 0.506235 | | 3 3 | 2 1 | 257 | | -0.389675 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.011322 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.011614 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.007885 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.007315 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | 0.010628 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | -0.011455 | | 2 1 2 1 | 2 10 1 4 | 226 178 | (+) 25603 | -0.007292 | | 2 1 2 1 | 2 10 1 4 | 226 178 | (-) 25603 | 0.007880 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.008494 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.009382 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.006500 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008567 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.009468 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006698 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007243 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.009096 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.010299 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.006368 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.007221 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.011322 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.011614 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.007885 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.007315 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | 0.010628 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | -0.011455 | | 3 1 3 1 | 2 10 1 4 | 257 178 | (+) 33074 | -0.007292 | | 3 1 3 1 | 2 10 1 4 | 257 178 | (-) 33074 | 0.007880 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.008494 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.009382 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | -0.006500 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.008567 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.009468 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006698 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007243 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.009096 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.010299 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.006368 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.007221 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009420 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.017858 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.015905 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.022155 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.007080 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.009094 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013266 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006787 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007938 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.009902 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.009533 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.015664 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009947 | | 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.006252 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | 0.006378 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.019015 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.021533 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.008453 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.020225 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.015807 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.017332 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.013752 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017522 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.018519 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.006215 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.007245 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.009075 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010449 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.006267 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.021533 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.008453 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021889 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.016557 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.008661 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.015830 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.008228 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.013112 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.012928 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.007005 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007797 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.020225 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.015807 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.016557 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.008661 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.010992 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.008416 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.006697 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.017332 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.013752 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.015830 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.008228 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.008416 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.009790 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.017522 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.018519 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.013112 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.012928 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.006697 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.006215 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.007245 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.009075 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.010449 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.007005 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007797 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.006267 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.009420 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.017858 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.015905 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.022155 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | 0.007080 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.009094 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.013266 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006787 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007938 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.009902 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.009533 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.015664 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.009947 | | 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | -0.006252 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.006378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9124 Printed all single excitations greater than 0.197649 Printed all double excitations greater than 0.006115 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275479 7.496169 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275480 7.496202 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.071945726326902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6348 % Double Excitation Contribution (+/-): 1.1727 % / 2.1925 % ||T1||/||T2|| : 5.3587 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 | | 0.780711 | | 1 1 | 2 4 | 170 | | -0.208022 | | 1 1 | 3 4 | 171 | | -0.466754 | | 1 1 | 6 4 | 174 | | 0.208466 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007803 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.008337 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.008889 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.009613 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.009925 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.011130 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.011273 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.021892 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.010908 | | 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.021433 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.019336 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | -0.008979 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.019838 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.020852 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.012984 | | 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.011150 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.012583 | | 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | -0.012144 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.011240 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.011986 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.012006 | | 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | 0.008500 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.015307 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.016971 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.024142 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.026947 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.027769 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.030896 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.025394 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.028499 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.027315 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.031884 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.010120 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.011143 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.008320 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.009463 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014894 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.017427 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.007346 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.008585 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.009161 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.012079 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.008017 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.008410 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008652 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.009921 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.013964 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.016077 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.015647 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.017758 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.015322 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.017495 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015699 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.018588 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.007476 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.008939 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.010494 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007350 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.008249 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.007847 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.015307 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.016971 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.024142 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.026947 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.027769 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.030896 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.025394 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.028499 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.027315 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.031884 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.010120 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.011143 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.008320 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.009463 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014894 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.017427 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.007346 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.008585 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.009161 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.012079 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.008017 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.008410 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008652 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.009921 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.013964 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.016077 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.015647 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.017758 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.015322 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.017495 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015699 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.018588 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.007476 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.008939 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.010494 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007350 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.008249 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.007847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196606 Printed all double excitations greater than 0.007338 ******************************************************************************* -------------------------- 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= 0.358956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2759517326 7.5090286198 2 0.3446471652 9.3783264285 3 0.3578784022 9.7383667014 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.071474356505448 @@ 2 2 -107.002778923953187 @@ 2 3 -106.989547686977573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6446 % Double Excitation Contribution : 8.3554 % ||T1||/||T2|| : 3.3118 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 | | 0.770567 | | 1 2 | 2 1 | 126 | | -0.202975 | | 1 2 | 3 1 | 127 | | -0.448208 | | 1 2 | 6 1 | 130 | | 0.194668 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | 0.057871 | | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.067464 | | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | -0.062777 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.071395 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.059359 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.059764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.191462 Printed all double excitations greater than 0.057811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8352 % Double Excitation Contribution : 8.1648 % ||T1||/||T2|| : 3.3537 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 | | 0.741008 | | 2 1 | 2 4 | 95 | | -0.520722 | | 2 1 | 3 4 | 96 | | -0.218379 | | 2 1 | 4 4 | 97 | | 0.203019 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.059298 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.060653 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.060290 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.061512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.191661 Printed all double excitations greater than 0.057148 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1488 % Double Excitation Contribution : 7.8512 % ||T1||/||T2|| : 3.4259 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 | | 0.794678 | | 1 2 | 4 1 | 128 | | 0.352103 | | 1 2 | 7 1 | 131 | | 0.264106 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.070204 | | 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | -0.057187 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.073604 | | 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | 0.060995 | | 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.061399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9200 Printed all single excitations greater than 0.191988 Printed all double excitations greater than 0.056040 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= 0.357878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275950 7.508987 2 0.344650 9.378414 3 0.357876 9.738308 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.989549831688791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6446 % Double Excitation Contribution : 8.3554 % ||T1||/||T2|| : 3.3118 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 | | 0.770567 | | 1 2 | 2 1 | 126 | | -0.202976 | | 1 2 | 3 1 | 127 | | -0.448208 | | 1 2 | 6 1 | 130 | | 0.194668 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | 0.057871 | | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.067464 | | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | -0.062777 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.071395 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.059359 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.059764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.191462 Printed all double excitations greater than 0.057811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8383 % Double Excitation Contribution : 8.1617 % ||T1||/||T2|| : 3.3544 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 | | 0.741032 | | 2 1 | 2 4 | 95 | | -0.520721 | | 2 1 | 3 4 | 96 | | -0.218392 | | 2 1 | 4 4 | 97 | | 0.203005 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.059278 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.060642 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.060271 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.061503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.191665 Printed all double excitations greater than 0.057137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1487 % Double Excitation Contribution : 7.8513 % ||T1||/||T2|| : 3.4259 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 | | 0.794680 | | 1 2 | 4 1 | 128 | | 0.352103 | | 1 2 | 7 1 | 131 | | 0.264107 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.070204 | | 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | -0.057187 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.073604 | | 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | 0.060995 | | 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.061399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9200 Printed all single excitations greater than 0.191988 Printed all double excitations greater than 0.056040 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= 0.344650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275962 7.509295 2 0.344664 9.378783 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.002762143262444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6842 % Double Excitation Contribution : 8.3158 % ||T1||/||T2|| : 3.3204 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 | | 0.770743 | | 1 2 | 2 1 | 126 | | -0.203015 | | 1 2 | 3 1 | 127 | | -0.448307 | | 1 2 | 6 1 | 130 | | 0.194695 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.067232 | | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | -0.062597 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.071273 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.059101 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.059633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.191504 Printed all double excitations greater than 0.057674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8751 % Double Excitation Contribution : 8.1249 % ||T1||/||T2|| : 3.3627 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 | | 0.741228 | | 2 1 | 2 4 | 95 | | -0.520792 | | 2 1 | 3 4 | 96 | | -0.218424 | | 2 1 | 4 4 | 97 | | 0.202986 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.059036 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.060517 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.060033 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.061379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.191703 Printed all double excitations greater than 0.057009 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276014 7.510715 Converged root to diff. -0.000052 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.071412375557330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8618 % Double Excitation Contribution : 8.1382 % ||T1||/||T2|| : 3.3597 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 | | 0.771529 | | 1 2 | 2 1 | 126 | | -0.203236 | | 1 2 | 3 1 | 127 | | -0.448687 | | 1 2 | 6 1 | 130 | | 0.194807 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.066203 | | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | -0.061791 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.070726 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.057925 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.059016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.191689 Printed all double excitations greater than 0.057055 ******************************************************************************* -------------------------- 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= 0.355785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2740474398 7.4572101761 2 0.3428777354 9.3301777958 3 0.3551862876 9.6651105390 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.073378649329882 @@ 2 2 -107.004548353700741 @@ 2 3 -106.992239801491294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0714 % Double Excitation Contribution (+/-): 0.8320 % / 2.0966 % ||T1||/||T2|| : 5.7573 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 | | 0.781691 | | 1 2 | 2 1 | 126 | | -0.221783 | | 1 2 | 3 1 | 127 | | -0.458951 | | 1 2 | 6 1 | 130 | | 0.200986 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.035646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.197050 Printed all double excitations greater than 0.034226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9645 % Double Excitation Contribution (+/-): 0.9761 % / 2.0594 % ||T1||/||T2|| : 5.6519 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 | | 0.748122 | | 2 1 | 2 4 | 95 | | -0.541198 | | 2 1 | 3 4 | 96 | | -0.233724 | | 2 1 | 4 4 | 97 | | 0.220696 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.008176 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008377 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.009440 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007344 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.009205 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010639 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.011352 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.021601 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.009828 | | 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.021139 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.018770 | | 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.007496 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.015141 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.016063 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.023340 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.025009 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.027423 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.029864 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.023518 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.025783 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026575 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030579 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.008293 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.009209 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.009129 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.010081 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013976 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016277 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007950 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008490 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011218 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007467 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.014157 | | 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.007258 | | 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.014110 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.012745 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013365 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.013906 | | 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008897 | | 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007645 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.009439 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016622 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.012852 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.019529 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.011676 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.018720 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.017775 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021040 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.007724 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.010144 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011724 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008305 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.010186 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.010957 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.016247 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.017552 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.018091 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.019998 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.017214 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.018850 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.018034 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.020964 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.007057 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.007634 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009982 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011616 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008178 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007241 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.006972 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007460 | | 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007102 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.007517 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018549 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.020433 | | 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.011243 | | 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.010103 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.015254 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.013204 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.024475 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.024028 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.029685 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.020324 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.025662 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.026452 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.030722 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.007817 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.009192 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.009118 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.010048 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.014085 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.016349 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.007989 | | 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007508 | | 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | 0.007014 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.008279 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.008731 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.011317 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.007690 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.008259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.196941 Printed all double excitations greater than 0.006969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2249 % Double Excitation Contribution (+/-): 0.7845 % / 1.9906 % ||T1||/||T2|| : 5.9190 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 | | 0.224937 | | 1 2 | 2 1 | 126 | | 0.789211 | | 1 2 | 4 1 | 128 | | 0.375579 | | 1 2 | 7 1 | 131 | | 0.291744 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.035716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.197205 Printed all double excitations greater than 0.033317 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= 0.355186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274041 7.457043 2 0.342871 9.330003 3 0.355181 9.664953 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.992245573261982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0714 % Double Excitation Contribution (+/-): 0.8320 % / 2.0966 % ||T1||/||T2|| : 5.7573 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 | | 0.781692 | | 1 2 | 2 1 | 126 | | -0.221781 | | 1 2 | 3 1 | 127 | | -0.458951 | | 1 2 | 6 1 | 130 | | 0.200986 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.035646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.197050 Printed all double excitations greater than 0.034226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9645 % Double Excitation Contribution (+/-): 0.9761 % / 2.0594 % ||T1||/||T2|| : 5.6519 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 | | 0.748122 | | 2 1 | 2 4 | 95 | | -0.541198 | | 2 1 | 3 4 | 96 | | -0.233724 | | 2 1 | 4 4 | 97 | | 0.220696 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.008176 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008377 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.009440 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007344 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.009205 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010639 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.011352 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.021601 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.009828 | | 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.021139 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.018770 | | 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.007496 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.015141 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.016063 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.023340 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.025009 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.027423 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.029864 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.023518 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.025783 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026575 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030579 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.008293 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.009209 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.009129 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.010081 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013976 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016277 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007950 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008490 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011218 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007467 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.014157 | | 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.007258 | | 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.014110 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.012745 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013365 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.013906 | | 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008897 | | 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007645 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.009439 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016622 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.012852 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.019529 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.011676 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.018720 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.017775 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021040 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.007724 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.010144 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011724 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008305 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.010186 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.010957 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.016247 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.017552 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.018091 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.019998 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.017214 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.018850 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.018034 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.020964 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.007057 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.007634 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009982 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011616 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008178 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007241 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.006972 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007460 | | 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007102 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.007517 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018549 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.020433 | | 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.011243 | | 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.010103 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.015254 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.013204 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.024475 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.024028 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.029685 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.020324 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.025662 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.026452 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.030722 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.007817 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.009192 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.009118 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.010048 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.014085 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.016349 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.007989 | | 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007508 | | 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | 0.007014 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.008279 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.008731 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.011317 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.007690 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.008259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.196941 Printed all double excitations greater than 0.006969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2249 % Double Excitation Contribution (+/-): 0.7845 % / 1.9906 % ||T1||/||T2|| : 5.9190 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 | | 0.224933 | | 1 2 | 2 1 | 126 | | 0.789212 | | 1 2 | 4 1 | 128 | | 0.375580 | | 1 2 | 7 1 | 131 | | 0.291745 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.035716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.197205 Printed all double excitations greater than 0.033317 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= 0.342871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274050 7.457270 2 0.342888 9.330466 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.004537756325192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0858 % Double Excitation Contribution (+/-): 0.8271 % / 2.0871 % ||T1||/||T2|| : 5.7719 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 | | 0.781756 | | 1 2 | 2 1 | 126 | | -0.221807 | | 1 2 | 3 1 | 127 | | -0.458986 | | 1 2 | 6 1 | 130 | | 0.200985 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.035587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.197064 Printed all double excitations greater than 0.034142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9800 % Double Excitation Contribution (+/-): 0.9702 % / 2.0497 % ||T1||/||T2|| : 5.6668 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 | | 0.748212 | | 2 1 | 2 4 | 95 | | -0.541232 | | 2 1 | 3 4 | 96 | | -0.233746 | | 2 1 | 4 4 | 97 | | 0.220646 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.008165 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008368 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.009434 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007340 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.009201 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010642 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.011306 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.021522 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.009798 | | 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.021087 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.018735 | | 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.007483 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.015044 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.015972 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.023210 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024885 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.027294 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.029739 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.023420 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.025688 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026509 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030514 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.008272 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.009189 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.009120 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.010072 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013964 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016265 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007949 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008493 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011219 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007440 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.014111 | | 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.007239 | | 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.014079 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.012723 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013351 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.013897 | | 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008893 | | 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007647 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.009383 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016549 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.012797 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.019458 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.011636 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.018663 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.017735 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.021000 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.007708 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.010135 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011714 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008303 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.010130 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.010904 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.016169 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.017479 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.018016 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.019926 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.017153 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.018792 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.017993 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.020924 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.007041 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.007619 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009973 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011608 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008178 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007227 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.006961 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007444 | | 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007090 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.007509 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018526 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.020419 | | 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.011238 | | 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.010108 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.015161 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.013130 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.024351 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.023913 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.029562 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.020241 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.025567 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.026387 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.030655 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.007798 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.009170 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.009108 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.010039 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.014073 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.016336 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.007987 | | 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007509 | | 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | 0.006999 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.008270 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.008733 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.011317 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.007673 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.006956 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.008249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.196957 Printed all double excitations greater than 0.006951 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274052 7.457332 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.073374187310506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1579 % Double Excitation Contribution (+/-): 0.8020 % / 2.0401 % ||T1||/||T2|| : 5.8468 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 | | 0.782054 | | 1 2 | 2 1 | 126 | | -0.221938 | | 1 2 | 3 1 | 127 | | -0.459106 | | 1 2 | 6 1 | 130 | | 0.201007 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.035289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.197137 Printed all double excitations greater than 0.033717 ******************************************************************************* -------------------------- 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= 0.358956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2759517326 7.5090286198 2 0.3446471652 9.3783264285 3 0.3578784022 9.7383667014 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.071474356505448 @@ 3 2 -107.002778923953187 @@ 3 3 -106.989547686977573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6446 % Double Excitation Contribution : 8.3554 % ||T1||/||T2|| : 3.3118 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 | | 0.770567 | | 1 3 | 2 1 | 142 | | -0.202975 | | 1 3 | 3 1 | 143 | | -0.448208 | | 1 3 | 6 1 | 146 | | 0.194668 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.059359 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.059764 | | 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | 0.057871 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.067464 | | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | -0.062777 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.071395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.191462 Printed all double excitations greater than 0.057811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8352 % Double Excitation Contribution : 8.1648 % ||T1||/||T2|| : 3.3537 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 | | 0.741008 | | 3 1 | 2 4 | 95 | | -0.520722 | | 3 1 | 3 4 | 96 | | -0.218379 | | 3 1 | 4 4 | 97 | | 0.203019 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.060290 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.061512 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.059298 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.060653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.191661 Printed all double excitations greater than 0.057148 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1488 % Double Excitation Contribution : 7.8512 % ||T1||/||T2|| : 3.4259 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 | | 0.794678 | | 1 3 | 4 1 | 144 | | 0.352103 | | 1 3 | 7 1 | 147 | | 0.264106 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.070204 | | 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | -0.057187 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.073604 | | 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | 0.060995 | | 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.061399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9200 Printed all single excitations greater than 0.191988 Printed all double excitations greater than 0.056040 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= 0.357878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275950 7.508987 2 0.344650 9.378414 3 0.357876 9.738308 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.989549831688791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6446 % Double Excitation Contribution : 8.3554 % ||T1||/||T2|| : 3.3118 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 | | 0.770567 | | 1 3 | 2 1 | 142 | | -0.202976 | | 1 3 | 3 1 | 143 | | -0.448208 | | 1 3 | 6 1 | 146 | | 0.194668 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.059359 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.059764 | | 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | 0.057871 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.067464 | | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | -0.062777 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.071395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.191462 Printed all double excitations greater than 0.057811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8383 % Double Excitation Contribution : 8.1617 % ||T1||/||T2|| : 3.3544 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 | | 0.741032 | | 3 1 | 2 4 | 95 | | -0.520721 | | 3 1 | 3 4 | 96 | | -0.218392 | | 3 1 | 4 4 | 97 | | 0.203005 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.060271 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.061503 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.059278 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.060642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.191665 Printed all double excitations greater than 0.057137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1487 % Double Excitation Contribution : 7.8513 % ||T1||/||T2|| : 3.4259 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 | | 0.794680 | | 1 3 | 4 1 | 144 | | 0.352103 | | 1 3 | 7 1 | 147 | | 0.264107 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.070204 | | 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | -0.057187 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.073604 | | 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | 0.060995 | | 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.061399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9200 Printed all single excitations greater than 0.191988 Printed all double excitations greater than 0.056040 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= 0.344650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275962 7.509295 2 0.344664 9.378783 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.002762143262444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6842 % Double Excitation Contribution : 8.3158 % ||T1||/||T2|| : 3.3204 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 | | 0.770743 | | 1 3 | 2 1 | 142 | | -0.203015 | | 1 3 | 3 1 | 143 | | -0.448307 | | 1 3 | 6 1 | 146 | | 0.194695 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.059101 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.059633 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.067232 | | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | -0.062597 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.071273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.191504 Printed all double excitations greater than 0.057674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8751 % Double Excitation Contribution : 8.1249 % ||T1||/||T2|| : 3.3627 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 | | 0.741228 | | 3 1 | 2 4 | 95 | | -0.520792 | | 3 1 | 3 4 | 96 | | -0.218424 | | 3 1 | 4 4 | 97 | | 0.202986 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.060033 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.061379 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.059036 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.060517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.191703 Printed all double excitations greater than 0.057009 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276014 7.510715 Converged root to diff. -0.000052 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.071412375557344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8618 % Double Excitation Contribution : 8.1382 % ||T1||/||T2|| : 3.3597 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 | | 0.771529 | | 1 3 | 2 1 | 142 | | -0.203236 | | 1 3 | 3 1 | 143 | | -0.448687 | | 1 3 | 6 1 | 146 | | 0.194807 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.057925 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.059016 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.066203 | | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | -0.061791 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.070726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.191689 Printed all double excitations greater than 0.057055 ******************************************************************************* -------------------------- 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= 0.355785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2740474398 7.4572101761 2 0.3428777354 9.3301777958 3 0.3551862876 9.6651105390 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.073378649329896 @@ 3 2 -107.004548353700741 @@ 3 3 -106.992239801491323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0714 % Double Excitation Contribution (+/-): 0.8320 % / 2.0966 % ||T1||/||T2|| : 5.7573 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 | | 0.781691 | | 1 3 | 2 1 | 142 | | -0.221783 | | 1 3 | 3 1 | 143 | | -0.458951 | | 1 3 | 6 1 | 146 | | 0.200986 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.035646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.197050 Printed all double excitations greater than 0.034226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9645 % Double Excitation Contribution (+/-): 0.9761 % / 2.0594 % ||T1||/||T2|| : 5.6519 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 | | 0.748122 | | 3 1 | 2 4 | 95 | | -0.541198 | | 3 1 | 3 4 | 96 | | -0.233724 | | 3 1 | 4 4 | 97 | | 0.220696 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.008176 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008377 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.009440 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007344 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.009205 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010639 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.011352 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.021601 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.009828 | | 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.021139 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.018770 | | 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.007496 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.015254 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.013204 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024475 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.024028 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.029685 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.020324 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.025662 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026452 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030722 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.007817 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.009192 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.009118 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.010048 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.014085 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016349 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007989 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008731 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011317 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007467 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.014157 | | 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.007258 | | 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.014110 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.012745 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013365 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.013906 | | 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008897 | | 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007645 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.010957 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.017552 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.019998 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.018850 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.020964 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.007634 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011616 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008178 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.009439 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016622 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.012852 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.019529 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.011676 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.018720 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.017775 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021040 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.007724 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.010144 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011724 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008305 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007460 | | 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007102 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007241 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.006972 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.007517 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018549 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.020433 | | 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.011243 | | 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.010103 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.016063 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.025009 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.029864 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.025783 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.030579 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.009209 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.010081 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.016277 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.007950 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.011218 | | 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007508 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.007690 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.008259 | | 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | 0.007014 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.008279 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.015141 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.023340 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.027423 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.023518 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.026575 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.008293 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.009129 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.013976 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.008490 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.010186 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.016247 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.018091 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.017214 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.018034 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.007057 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.196941 Printed all double excitations greater than 0.006969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2249 % Double Excitation Contribution (+/-): 0.7845 % / 1.9906 % ||T1||/||T2|| : 5.9190 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 | | 0.224937 | | 1 3 | 2 1 | 142 | | 0.789211 | | 1 3 | 4 1 | 144 | | 0.375579 | | 1 3 | 7 1 | 147 | | 0.291744 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.035716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.197205 Printed all double excitations greater than 0.033317 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= 0.355186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274041 7.457043 2 0.342871 9.330003 3 0.355181 9.664953 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.992245573261997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0714 % Double Excitation Contribution (+/-): 0.8320 % / 2.0966 % ||T1||/||T2|| : 5.7573 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 | | 0.781692 | | 1 3 | 2 1 | 142 | | -0.221781 | | 1 3 | 3 1 | 143 | | -0.458951 | | 1 3 | 6 1 | 146 | | 0.200986 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.035646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.197050 Printed all double excitations greater than 0.034226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9645 % Double Excitation Contribution (+/-): 0.9761 % / 2.0594 % ||T1||/||T2|| : 5.6519 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 | | 0.748122 | | 3 1 | 2 4 | 95 | | -0.541198 | | 3 1 | 3 4 | 96 | | -0.233724 | | 3 1 | 4 4 | 97 | | 0.220696 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.008176 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008377 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.009440 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007344 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.009205 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010639 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.011352 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.021601 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.009828 | | 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.021139 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.018770 | | 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.007496 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.015254 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.013204 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024475 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.024028 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.029685 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.020324 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.025662 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026452 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030722 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.007817 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.009192 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.009118 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.010048 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.014085 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016349 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007989 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008731 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011317 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007467 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.014157 | | 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.007258 | | 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.014110 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.012745 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013365 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.013906 | | 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008897 | | 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007645 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.010957 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.017552 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.019998 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.018850 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.020964 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.007634 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011616 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008178 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.009439 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016622 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.012852 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.019529 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.011676 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.018720 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.017775 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021040 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.007724 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.010144 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011724 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008305 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007460 | | 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007102 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007241 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.006972 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.007517 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018549 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.020433 | | 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.011243 | | 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.010103 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.016063 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.025009 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.029864 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.025783 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.030579 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.009209 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.010081 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.016277 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.007950 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.011218 | | 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007508 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.007690 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.008259 | | 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | 0.007014 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.008279 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.015141 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.023340 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.027423 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.023518 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.026575 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.008293 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.009129 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.013976 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.008490 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.010186 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.016247 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.018091 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.017214 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.018034 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.007057 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.196941 Printed all double excitations greater than 0.006969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2249 % Double Excitation Contribution (+/-): 0.7845 % / 1.9906 % ||T1||/||T2|| : 5.9190 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 | | 0.224933 | | 1 3 | 2 1 | 142 | | 0.789212 | | 1 3 | 4 1 | 144 | | 0.375580 | | 1 3 | 7 1 | 147 | | 0.291745 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.035716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.197205 Printed all double excitations greater than 0.033317 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= 0.342871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274050 7.457270 2 0.342888 9.330466 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.004537756325192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0858 % Double Excitation Contribution (+/-): 0.8271 % / 2.0871 % ||T1||/||T2|| : 5.7719 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 | | 0.781756 | | 1 3 | 2 1 | 142 | | -0.221807 | | 1 3 | 3 1 | 143 | | -0.458986 | | 1 3 | 6 1 | 146 | | 0.200985 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.035587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.197064 Printed all double excitations greater than 0.034142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9800 % Double Excitation Contribution (+/-): 0.9702 % / 2.0497 % ||T1||/||T2|| : 5.6668 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 | | 0.748212 | | 3 1 | 2 4 | 95 | | -0.541232 | | 3 1 | 3 4 | 96 | | -0.233746 | | 3 1 | 4 4 | 97 | | 0.220646 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.008165 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008368 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.009434 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.007340 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.009201 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.010642 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.011306 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.021522 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.009798 | | 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.021087 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.018735 | | 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.007483 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.015161 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.013130 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024351 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.023913 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.029562 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.020241 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.025567 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026387 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030655 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.007798 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.009170 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.009108 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.010039 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.014073 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016336 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007987 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008733 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011317 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007440 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.014111 | | 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.007239 | | 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | 0.014079 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.012723 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013351 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.013897 | | 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008893 | | 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007647 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.010904 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.017479 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.019926 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.018792 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.020924 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.007619 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011608 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.008178 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.009383 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016549 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.012797 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.019458 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.011636 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.018663 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.017735 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.021000 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.007708 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.010135 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011714 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.008303 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007444 | | 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007090 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007227 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.006961 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.007509 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.018526 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.020419 | | 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.011238 | | 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.010108 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.015972 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.024885 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.029739 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.025688 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.030514 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.009189 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.010072 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.016265 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.007949 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.011219 | | 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007509 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.007673 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.008249 | | 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | 0.006999 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.008270 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.015044 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.023210 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.027294 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.023420 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.026509 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.008272 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.009120 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.013964 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.008493 | | 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.006956 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.010130 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.016169 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.018016 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.017153 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.017993 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.007041 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.196957 Printed all double excitations greater than 0.006951 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274052 7.457332 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.073374187310520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1579 % Double Excitation Contribution (+/-): 0.8020 % / 2.0401 % ||T1||/||T2|| : 5.8468 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 | | 0.782054 | | 1 3 | 2 1 | 142 | | -0.221938 | | 1 3 | 3 1 | 143 | | -0.459106 | | 1 3 | 6 1 | 146 | | 0.201007 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.035289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.197137 Printed all double excitations greater than 0.033717 ******************************************************************************* -------------------------- 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= 0.415405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3417164783 9.2985783829 2 0.3430907416 9.3359739890 3 0.4141859339 11.2705725818 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.005709610793360 @@ 4 2 -107.004335347511969 @@ 4 3 -106.933240155224439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9994 % Double Excitation Contribution : 8.0006 % ||T1||/||T2|| : 3.3910 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 | | 0.526684 | | 2 3 | 2 1 | 97 | | -0.366378 | | 3 2 | 1 1 | 65 | | 0.526684 | | 3 2 | 2 1 | 66 | | -0.366378 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.011478 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012950 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.012226 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.024163 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037834 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.045876 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.040349 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048423 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.016037 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.019193 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.028138 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.014234 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016425 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012495 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.023181 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035168 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.041458 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.035842 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.041388 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.013172 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.015331 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022567 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.013312 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.013848 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.016866 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.026311 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.030418 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028579 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.032421 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.012402 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.011406 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.019404 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011549 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.013239 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.026094 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.012353 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.024734 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.020208 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.020115 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.021782 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.011386 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.023181 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035168 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.041458 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.035842 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.041388 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.013172 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.015331 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022567 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.015683 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | -0.015537 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.012852 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.014052 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.013848 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.019404 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.011549 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.011512 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.012557 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013180 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.013239 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.026094 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.012353 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.024734 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.020208 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020115 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.021782 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.016758 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024991 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.027325 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026040 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.027639 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015747 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.012557 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.013180 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.011478 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012950 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.012226 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013312 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.024163 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037834 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.045876 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.040349 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.048423 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.016037 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.019193 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.028138 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.016758 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024991 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.027325 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.026040 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.027639 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.011386 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.015683 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.015537 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.012852 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014052 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.011573 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.011512 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.014234 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016425 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012495 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015747 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.016866 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.026311 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.030418 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028579 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.032421 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.012402 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.011406 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.011573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.191833 Printed all double excitations greater than 0.011314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1992 % Double Excitation Contribution : 7.8008 % ||T1||/||T2|| : 3.4379 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 | | -0.529448 | | 2 3 | 2 1 | 97 | | 0.364700 | | 3 2 | 1 1 | 65 | | 0.529448 | | 3 2 | 2 1 | 66 | | -0.364700 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.011250 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.011529 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.013001 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.012275 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.023223 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037196 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.045634 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.040141 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048439 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.015995 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.019267 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.028165 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.014247 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016435 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012522 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.023223 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035257 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.041623 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.035986 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.041621 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.013243 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.015461 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022703 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.011187 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.013406 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.013758 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.014560 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024595 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.029305 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.027760 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.031826 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.012181 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.011284 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.019121 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011376 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.013292 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.026231 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.012409 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.024857 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.020313 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020206 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.021882 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.011439 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.023223 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035257 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.041623 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.035986 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.041621 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.013243 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.015461 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022703 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.015587 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.015436 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.012779 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.013969 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.013758 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.019121 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011376 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.011286 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012419 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.013292 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.026231 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.012409 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.024857 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.020313 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020206 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.021882 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.016498 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024595 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.027064 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.025726 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.027517 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015692 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.012419 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.011250 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.011529 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013001 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012275 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.011187 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.013406 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.023223 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037196 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.045634 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.040141 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.048439 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.015995 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.019267 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.028165 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.016498 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.024595 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.027064 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.025726 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.027517 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.011439 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.015587 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.015436 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.012779 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013969 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.011286 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.014247 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016435 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012522 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015692 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.014560 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024595 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.029305 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.027761 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.031826 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.012181 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.011284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.192041 Printed all double excitations greater than 0.011172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9632 % Double Excitation Contribution : 8.0368 % ||T1||/||T2|| : 3.3827 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 | | 0.403132 | | 2 3 | 2 1 | 97 | | 0.502226 | | 2 3 | 4 1 | 99 | | -0.201883 | | 3 2 | 1 1 | 65 | | 0.403160 | | 3 2 | 2 1 | 66 | | 0.502261 | | 3 2 | 4 1 | 68 | | -0.201897 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.019039 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.028429 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.036530 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.030067 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.038171 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.016503 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.021724 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.012489 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.018338 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025334 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.033203 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.025776 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.032575 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.013850 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.017226 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.020241 | | 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | -0.011563 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.021066 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.036240 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.042275 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.038781 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.045351 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.015994 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.017410 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.026815 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.013634 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.015719 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | 0.011702 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | -0.015497 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.012932 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.015564 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.014132 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.022383 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.020469 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.016636 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.015400 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.017890 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.018337 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025332 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.033201 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.025774 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.032573 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.013849 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.017225 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.011978 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.023434 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.011995 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.022697 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.018634 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.019301 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.020240 | | 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | -0.011563 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.026813 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.013633 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.015718 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | 0.011701 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.022384 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.020471 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.016637 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.015401 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.017892 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.012388 | | 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | -0.011591 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.018603 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.034288 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.037574 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.034903 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.038494 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.013597 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.013494 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.021583 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.012776 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.019038 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.028427 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.036527 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.030064 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.038168 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.016501 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.021722 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.018602 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.034286 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.037572 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.034901 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.038492 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.013596 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.013494 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.011979 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.023436 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.011996 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.022699 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.018635 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.019303 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | -0.015317 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.015098 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.016373 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.016761 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.012488 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.012387 | | 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | -0.011590 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.021582 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.012776 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.021065 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.036238 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.042272 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.038778 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.045348 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.015993 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.017408 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | -0.015496 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.012931 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.015563 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.014131 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | -0.015316 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.015097 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.016372 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.016760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.191795 Printed all double excitations greater than 0.011340 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= 0.414186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341715 9.298538 2 0.343091 9.335990 3 0.414184 11.270512 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 -106.933242399711148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9994 % Double Excitation Contribution : 8.0006 % ||T1||/||T2|| : 3.3910 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 | | 0.526686 | | 2 3 | 2 1 | 97 | | -0.366376 | | 3 2 | 1 1 | 65 | | 0.526686 | | 3 2 | 2 1 | 66 | | -0.366375 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.011478 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012950 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.012226 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.024164 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037835 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.045876 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.040349 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048423 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.016037 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.019193 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.028138 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.014234 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016425 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012495 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.023181 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035169 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.041458 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.035842 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.041388 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.013172 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.015331 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022567 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.013312 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.013848 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.016866 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.026311 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.030418 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028579 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.032421 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.012402 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.011406 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.019404 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011549 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.013239 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.026094 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.012353 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.024735 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.020208 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.020115 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.021782 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.011386 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.023181 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035169 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.041458 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.035842 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.041388 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.013172 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.015331 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022567 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.015683 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | -0.015536 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.012852 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.014052 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.013848 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.019404 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.011549 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.011512 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.012557 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013180 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.013239 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.026094 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.012353 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.024735 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.020208 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020115 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.021782 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.016758 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024991 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.027325 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026040 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.027639 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015747 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.012557 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.013180 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.011478 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012950 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.012226 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013312 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.024164 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037835 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.045876 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.040349 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.048423 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.016037 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.019193 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.028138 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.016758 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024991 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.027325 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.026040 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.027639 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.011386 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.015683 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.015536 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.012852 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.014052 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.011573 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.011512 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.014234 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016425 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012495 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015747 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.016866 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.026311 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.030418 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028579 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.032421 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.012402 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.011406 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.011573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.191833 Printed all double excitations greater than 0.011314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2024 % Double Excitation Contribution : 7.7976 % ||T1||/||T2|| : 3.4387 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 | | -0.529465 | | 2 3 | 2 1 | 97 | | 0.364695 | | 3 2 | 1 1 | 65 | | 0.529465 | | 3 2 | 2 1 | 66 | | -0.364695 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.011248 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.011527 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.013000 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.012275 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.023213 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037182 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.045620 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.040134 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048431 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.015993 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.019265 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.028164 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.014248 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016436 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012524 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.023213 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035245 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.041610 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.035977 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.041613 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.013241 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.015459 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022702 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.011187 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.013407 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.013756 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.014555 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024587 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.029296 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.027752 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.031819 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.012178 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.011283 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.019119 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011375 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.013289 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.026222 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.012405 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.024852 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.020308 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020204 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.021881 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.011438 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.023213 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035245 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.041610 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.035977 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.041613 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.013241 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.015459 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022702 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.015581 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.015433 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.012776 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.013966 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.013756 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.019119 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011375 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.011286 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012418 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.013289 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.026222 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.012405 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.024852 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.020308 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020204 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.021881 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.016492 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024587 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.027056 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.025719 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.027511 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015690 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.012418 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.011248 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.011527 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013000 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012275 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.011187 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.013407 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.023213 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037182 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.045620 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.040134 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.048431 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.015993 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.019265 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.028164 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.016493 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.024587 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.027056 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.025719 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.027511 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.011438 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.015581 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.015433 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.012776 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013966 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.011286 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.014248 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016436 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012524 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015690 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.014555 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024587 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.029296 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.027752 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.031819 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.012178 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.011283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.192044 Printed all double excitations greater than 0.011170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9632 % Double Excitation Contribution : 8.0368 % ||T1||/||T2|| : 3.3827 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 | | 0.403128 | | 2 3 | 2 1 | 97 | | 0.502229 | | 2 3 | 4 1 | 99 | | -0.201884 | | 3 2 | 1 1 | 65 | | 0.403155 | | 3 2 | 2 1 | 66 | | 0.502264 | | 3 2 | 4 1 | 68 | | -0.201898 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.019039 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.028429 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.036529 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.030066 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.038170 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.016502 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.021723 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.012489 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.018338 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025334 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.033203 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.025775 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.032575 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.013850 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.017226 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.020241 | | 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | -0.011564 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.021066 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.036241 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.042275 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.038781 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.045351 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.015994 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.017410 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.026815 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.013634 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.015719 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | 0.011702 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | -0.015497 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | -0.012932 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.015564 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.014132 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.022382 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.020469 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.016636 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.015400 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.017890 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.018337 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025332 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.033200 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.025774 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.032572 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.013849 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.017225 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.011978 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.023434 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.011995 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.022697 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.018634 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.019302 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.020240 | | 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | -0.011563 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.026813 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.013633 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.015718 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | 0.011702 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.022384 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.020471 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.016637 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.015401 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.017891 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.012388 | | 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | -0.011591 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.018603 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.034288 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.037574 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.034903 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.038495 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.013597 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.013495 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.021583 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.012777 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.019038 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.028427 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.036527 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.030064 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.038168 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.016501 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.021722 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.018602 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.034286 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.037572 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.034901 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.038492 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.013596 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.013494 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.011979 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.023436 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.011996 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.022699 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.018636 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.019303 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | -0.015317 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | -0.015098 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.016373 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.016761 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.012488 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.012387 | | 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | -0.011590 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.021582 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.012776 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.021065 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.036238 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.042272 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.038779 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.045348 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.015993 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.017408 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | -0.015496 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | -0.012931 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.015563 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.014131 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | -0.015316 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | -0.015097 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.016372 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.016760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.191795 Printed all double excitations greater than 0.011340 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= 0.343091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341727 9.298854 2 0.343095 9.336093 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.004330987211304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1631 % Double Excitation Contribution : 7.8369 % ||T1||/||T2|| : 3.4293 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 | | 0.527298 | | 2 3 | 2 1 | 97 | | -0.366599 | | 3 2 | 1 1 | 65 | | 0.527298 | | 3 2 | 2 1 | 66 | | -0.366599 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.011449 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012927 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.012250 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.023687 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037143 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.045162 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.039793 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048041 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.015900 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.019129 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.028056 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.014221 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016434 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012535 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.022635 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034383 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.040656 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.035221 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.040963 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.013022 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.015268 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022479 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.013318 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.013791 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.016624 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025931 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.030006 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028254 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.032187 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.012311 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.011371 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.019346 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011546 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.012925 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.025527 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.012146 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.024372 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.019983 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.019982 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.021693 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.011369 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.022635 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034383 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.040656 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.035221 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.040963 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.013022 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.015268 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022479 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.015360 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | -0.015325 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.012720 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013964 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.013791 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.019346 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.011546 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.011447 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.012455 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013115 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.012925 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.025527 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.012146 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.024372 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.019983 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.019982 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.021693 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.016482 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024570 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.026873 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.025686 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.027385 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015686 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.012455 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.013115 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.011449 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012927 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.012250 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013318 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.023687 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037143 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.045162 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.039793 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.048041 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.015900 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.019129 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.028056 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.016482 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024570 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.026873 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.025686 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.027385 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.011369 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.015360 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.015325 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.012720 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013964 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.011470 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.011447 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.014221 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016434 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012535 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015686 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.016624 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025931 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.030006 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028254 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.032187 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.012311 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.011371 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.011470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.192003 Printed all double excitations greater than 0.011198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3678 % Double Excitation Contribution : 7.6322 % ||T1||/||T2|| : 3.4788 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 | | -0.530029 | | 2 3 | 2 1 | 97 | | 0.364921 | | 3 2 | 1 1 | 65 | | 0.530029 | | 3 2 | 2 1 | 66 | | -0.364921 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.011196 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.011497 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012975 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.012296 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.022662 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036456 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.044903 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.039571 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048049 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.015854 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.019201 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.028080 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.014233 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016443 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012561 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.022662 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034453 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.040808 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.035352 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.041187 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.013090 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.015395 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022611 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.011171 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.013410 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.013700 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.014208 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024154 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.028874 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.027417 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.031584 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.012083 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.011248 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.019057 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011369 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.012981 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.025664 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.012203 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.024497 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.020087 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020073 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.021794 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.011421 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.022662 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.034453 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.040808 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.035352 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.041187 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.013090 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.015395 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022611 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.015266 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.015227 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.012646 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.013880 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.013700 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.019057 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011369 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.011229 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012365 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.012981 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.025664 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.012203 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.024497 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.020087 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020073 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.021794 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.016211 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024154 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.026600 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.025359 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.027255 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015626 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.012365 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.011196 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.011497 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.012975 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.012296 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.011171 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.013410 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.022662 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.036456 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.044903 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.039571 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.048049 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.015854 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.019201 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.028080 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.016211 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.024154 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.026600 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.025359 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.027255 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.011421 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.015266 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.015227 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.012646 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013880 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.011229 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.014233 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016443 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012561 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015626 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.014208 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024154 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.028874 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.027417 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.031584 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.012083 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.011248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.192216 Printed all double excitations greater than 0.011051 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.341727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341731 9.298969 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.005695239356356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1667 % Double Excitation Contribution : 7.8333 % ||T1||/||T2|| : 3.4302 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 | | 0.527293 | | 2 3 | 2 1 | 97 | | -0.366611 | | 3 2 | 1 1 | 65 | | 0.527293 | | 3 2 | 2 1 | 66 | | -0.366611 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.011446 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012923 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.012247 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.023681 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037131 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.045147 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.039782 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.048031 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.015897 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.019125 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.028052 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.014219 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016432 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012533 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.022623 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034368 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.040641 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.035210 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.040953 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.013020 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.015264 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022475 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.013315 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.013788 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.016621 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025926 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.029997 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028247 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.032180 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.012308 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.011369 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.019343 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011544 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.012921 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.025516 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.012142 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.024366 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.019977 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.019977 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.021689 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | -0.011366 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.022623 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034368 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.040641 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.035210 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.040953 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.013020 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.015264 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022475 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.015355 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | -0.015321 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.012716 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013960 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.013788 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.019343 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.011544 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.011446 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.012454 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013114 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.012921 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.025516 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.012142 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.024366 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.019977 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.019977 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.021689 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.016476 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024562 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.026864 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.025679 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.027379 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015683 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.012454 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.013114 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.011446 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012923 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.012247 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013315 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.023681 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037131 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.045147 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.039782 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.048031 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.015897 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.019125 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.028052 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.016476 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024562 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.026864 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.025679 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.027379 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.011366 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.015355 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.015321 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.012716 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013960 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.011468 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.011446 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.014219 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016432 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012533 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015683 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.016621 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025926 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.029997 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028247 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.032180 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.012308 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.011369 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.011468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.192007 Printed all double excitations greater than 0.011195 ******************************************************************************* -------------------------- 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= 0.414098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3388602251 9.2208557778 2 0.3427956581 9.3279443575 3 0.4131393329 11.2420931188 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.008565864060799 @@ 4 2 -107.004630431051325 @@ 4 3 -106.934286756264044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4173 % Double Excitation Contribution (+/-): 0.6272 % / 1.9555 % ||T1||/||T2|| : 6.1415 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 | | 0.528024 | | 2 3 | 2 1 | 97 | | -0.382759 | | 3 2 | 1 1 | 65 | | 0.528025 | | 3 2 | 2 1 | 66 | | -0.382759 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.006479 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011504 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018442 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.022662 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.019955 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024137 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.007987 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.009615 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014074 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007131 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008240 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010391 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008936 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016652 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.016173 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.020197 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.013749 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.017497 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017751 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020501 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.006499 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.006539 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.007661 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009410 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011232 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006651 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007241 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007554 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012724 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.015298 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014409 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.016719 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.010077 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.006615 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.011821 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.013014 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.011125 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.012366 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.008960 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.010103 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.008908 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010077 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009445 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010906 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010391 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016652 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.020197 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.017497 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.020501 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.006499 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.007661 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011232 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007343 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.008113 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | -0.007033 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | 0.008112 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.006688 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006456 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007340 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007241 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.010077 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007096 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.006615 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.011821 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.013014 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.011125 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.012366 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.008960 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.010103 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.008908 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010077 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009445 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010906 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011284 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.008469 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.013240 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007936 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012790 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011812 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014034 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006744 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.008085 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007096 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006479 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006651 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011504 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018442 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.022662 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.019955 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024137 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.007987 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.009615 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014074 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008936 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011284 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.013240 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012790 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014034 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.007343 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.008113 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | -0.007033 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | 0.008112 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.006688 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006456 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007340 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007131 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008240 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.008085 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.007554 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012724 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.015298 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.014409 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016719 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.016173 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.008469 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.013749 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.007936 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.017751 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011812 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.006539 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009410 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9320 Printed all single excitations greater than 0.197400 Printed all double excitations greater than 0.006428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2930 % Double Excitation Contribution (+/-): 0.6632 % / 2.0438 % ||T1||/||T2|| : 5.9951 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 | | 0.542770 | | 2 3 | 2 1 | 97 | | -0.375060 | | 3 2 | 1 1 | 65 | | -0.542776 | | 3 2 | 2 1 | 66 | | 0.375065 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006668 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.012422 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.019459 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.023630 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020779 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024982 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.008271 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.009921 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.014527 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.007352 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008490 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.010774 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.009588 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017250 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.017107 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.020892 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014531 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018065 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018692 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021117 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.006671 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.006786 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.007869 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009868 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011529 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006802 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.007087 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008563 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.013358 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.015547 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.014554 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016641 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009974 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.006825 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.012198 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.013435 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.011476 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.012745 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.009225 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.010410 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009162 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010362 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009725 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011219 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010774 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017249 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.020892 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018065 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021116 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.006671 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.007869 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011529 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007201 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.007981 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | -0.006918 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | 0.007966 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007200 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007087 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009974 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.006788 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.006825 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.012198 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.013435 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.011477 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.012745 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.009225 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.010410 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009162 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010362 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009725 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011220 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.011273 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.008698 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.013102 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008190 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.012725 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012101 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013782 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006891 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007911 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006788 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006668 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006802 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012422 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019459 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.023630 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.020779 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024981 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.008271 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.009921 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014526 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009588 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011273 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.013102 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012725 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013782 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.007201 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.007981 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | 0.006918 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.007966 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007200 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007352 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008490 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007910 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008563 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.013358 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.015546 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.014554 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016641 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.017107 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.008698 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.014531 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008190 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.018692 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012101 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.006786 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009868 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.197274 Printed all double excitations greater than 0.006581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1087 % Double Excitation Contribution (+/-): 0.8166 % / 2.0747 % ||T1||/||T2|| : 5.7954 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 | | 0.430948 | | 2 3 | 2 1 | 97 | | 0.499839 | | 2 3 | 4 1 | 99 | | -0.210310 | | 3 2 | 1 1 | 65 | | 0.431007 | | 3 2 | 2 1 | 66 | | 0.499913 | | 3 2 | 4 1 | 68 | | -0.210341 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009785 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015838 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.019530 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.016443 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.020454 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.008753 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011641 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008940 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.022763 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014804 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.016419 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.017775 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.016288 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.014435 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015803 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.017532 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.007322 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007851 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009278 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008612 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.010073 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.011300 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.016771 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.020963 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.018624 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.022419 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.007779 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.008714 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.013268 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.007821 | | 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.007060 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.010965 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.011928 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.010024 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.010917 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.007910 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.008872 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007293 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008240 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.008376 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009537 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008938 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014802 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.017773 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.014433 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.017529 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.007321 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009277 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.010508 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.011617 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | 0.009965 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | -0.011287 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.008173 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.009257 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.008416 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.009597 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008611 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.010072 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.013266 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007820 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.010966 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.011929 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.010026 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.010918 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.007911 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.008873 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007294 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008241 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008378 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.009539 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.010936 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.014797 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.017063 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.018599 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.009379 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.016301 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.016276 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.018902 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.008797 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.010617 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009784 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015836 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.019527 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.016441 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.020451 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.008752 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011640 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.022759 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.010934 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.014794 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.018597 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.016298 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.018899 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.010509 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.011619 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | 0.009967 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.011288 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.008175 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.009258 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.008417 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.009598 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.007809 | | 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | -0.007542 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.008543 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.010615 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.011298 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.016768 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.020960 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.018621 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.022415 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.007778 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.008713 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.016417 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.017061 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.016285 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.009378 | | 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.007059 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.007808 | | 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | -0.007541 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.015801 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.016273 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.008542 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007850 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.008796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197088 Printed all double excitations greater than 0.006801 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= 0.413139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338851 9.220618 2 0.342787 9.327704 3 0.413130 11.241830 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.934296429392063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4173 % Double Excitation Contribution (+/-): 0.6272 % / 1.9555 % ||T1||/||T2|| : 6.1415 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 | | 0.528031 | | 2 3 | 2 1 | 97 | | -0.382751 | | 3 2 | 1 1 | 65 | | 0.528031 | | 3 2 | 2 1 | 66 | | -0.382751 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.006479 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011505 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018442 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.022662 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.019955 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024137 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.007987 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.009615 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014074 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007131 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008240 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010391 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008936 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016652 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.016173 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.020198 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.013749 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.017497 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017751 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020501 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.006499 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.006540 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.007661 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009410 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011232 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006651 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007241 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007554 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012724 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.015297 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014409 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.016719 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.010077 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.006615 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.011821 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.013014 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.011125 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.012366 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.008960 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.010103 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.008908 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010077 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009445 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010906 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010391 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016652 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.020198 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.017497 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.020501 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.006499 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.007661 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011232 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007343 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.008113 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | -0.007033 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | 0.008112 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.006688 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006456 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007340 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007241 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.010077 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007096 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.006615 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.011821 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.013014 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.011125 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.012366 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.008960 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.010103 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.008908 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010077 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009445 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010906 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011284 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.008469 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.013240 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007936 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012789 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011811 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014034 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006744 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.008084 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007096 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006479 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006651 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011504 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018442 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.022662 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.019955 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024137 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.007987 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.009615 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014074 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008936 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011284 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.013240 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012789 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014034 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.007343 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.008113 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | -0.007033 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | 0.008112 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.006688 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006456 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007340 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007131 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008240 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.008084 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.007554 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012724 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.015297 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.014409 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016719 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.016173 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.008469 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.013749 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.007936 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.017751 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011811 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.006540 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009410 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9320 Printed all single excitations greater than 0.197400 Printed all double excitations greater than 0.006428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2930 % Double Excitation Contribution (+/-): 0.6632 % / 2.0438 % ||T1||/||T2|| : 5.9951 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 | | 0.542770 | | 2 3 | 2 1 | 97 | | -0.375060 | | 3 2 | 1 1 | 65 | | -0.542776 | | 3 2 | 2 1 | 66 | | 0.375065 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006668 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.012422 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.019459 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.023630 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020779 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024982 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.008271 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.009921 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.014527 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.007352 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008490 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.010774 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.009588 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017250 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.017107 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.020892 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014531 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018065 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018692 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021117 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.006671 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.006786 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.007869 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009868 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011529 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006802 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.007087 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008563 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.013358 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.015547 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.014554 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016641 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009974 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.006825 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.012198 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.013435 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.011476 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.012745 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.009225 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.010410 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009162 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010362 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009725 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011219 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010774 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017249 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.020892 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018065 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021116 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.006671 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.007869 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011529 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007201 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.007981 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | -0.006918 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | 0.007966 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007200 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007087 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009974 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.006788 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.006825 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.012198 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.013435 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.011477 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.012745 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.009225 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.010410 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009162 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010362 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009725 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011220 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.011273 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.008698 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.013102 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008190 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.012725 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012101 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013782 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006891 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007911 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006788 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006668 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006802 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012422 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019459 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.023630 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.020779 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024981 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.008271 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.009921 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014526 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009588 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011273 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.013102 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012725 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013782 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.007201 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.007981 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | 0.006918 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.007966 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007200 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007352 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008490 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007910 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008563 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.013358 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.015546 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.014554 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016641 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.017107 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.008698 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.014531 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008190 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.018692 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012101 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.006786 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009868 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.197274 Printed all double excitations greater than 0.006581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1087 % Double Excitation Contribution (+/-): 0.8166 % / 2.0747 % ||T1||/||T2|| : 5.7954 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 | | 0.430938 | | 2 3 | 2 1 | 97 | | 0.499846 | | 2 3 | 4 1 | 99 | | -0.210313 | | 3 2 | 1 1 | 65 | | 0.430997 | | 3 2 | 2 1 | 66 | | 0.499920 | | 3 2 | 4 1 | 68 | | -0.210343 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009785 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015838 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.019530 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.016442 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.020454 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.008753 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011641 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008939 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.022763 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014804 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.016419 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.017775 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.016287 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.014435 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015802 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.017531 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.007322 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007851 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009278 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008613 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.010073 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.011300 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.016771 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.020963 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.018624 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.022419 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.007779 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.008715 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.013268 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.007821 | | 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.007060 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.010964 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.011927 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.010024 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.010917 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.007909 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.008872 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007293 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008239 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.008376 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009537 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008938 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014802 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.017772 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.014433 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.017529 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.007321 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009276 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.010508 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.011618 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | 0.009965 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | -0.011287 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.008173 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.009257 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.008416 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.009597 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008611 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.010072 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.013266 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007820 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.010966 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.011929 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.010025 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.010918 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.007910 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.008873 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007294 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008241 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008377 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.009539 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.010936 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.014797 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.017063 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.018600 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.009379 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.016301 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.016276 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.018902 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.008798 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.010617 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009784 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015836 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.019527 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.016440 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.020451 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.008752 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011639 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.022759 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.010935 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.014795 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.018597 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.016299 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.018900 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.010510 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.011619 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | 0.009967 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.011288 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.008175 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.009258 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.008417 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.009598 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | 0.007809 | | 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | -0.007542 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.008544 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.010615 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.011298 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.016768 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.020960 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.018621 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.022416 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.007778 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.008713 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.016416 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.017061 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.016285 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.009378 | | 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.007059 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | 0.007808 | | 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | -0.007541 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.015800 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.016273 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.008542 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007850 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.008796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197088 Printed all double excitations greater than 0.006801 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= 0.342787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338824 9.219882 2 0.342788 9.327734 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.004638151953188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4772 % Double Excitation Contribution (+/-): 0.6114 % / 1.9114 % ||T1||/||T2|| : 6.2160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.528262 | | 2 3 | 2 1 | 97 | | -0.382824 | | 3 2 | 1 1 | 65 | | 0.528262 | | 3 2 | 2 1 | 66 | | -0.382824 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.006464 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011221 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018064 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.022288 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.019660 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.023932 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.007912 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.009578 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014024 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007119 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008238 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010067 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008683 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016227 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.015791 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.019786 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.013455 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.017172 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017519 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020279 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.006419 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.006503 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.007626 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009359 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011180 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006649 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007211 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007369 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012489 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.015068 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014226 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.016591 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.010043 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.006458 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.011529 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.012733 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.010932 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.012184 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.008843 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.009989 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.008835 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010007 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009394 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010856 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010067 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016227 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.019786 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.017172 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.020279 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.006419 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.007626 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011180 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007173 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.007952 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | -0.006920 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | 0.008004 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.006621 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006409 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007295 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007211 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.010043 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007057 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.006458 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.011529 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.012733 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.010932 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.012184 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.008843 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.009989 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.008835 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010007 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009394 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010856 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011028 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.008285 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.012997 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007795 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012595 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011670 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.013901 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006710 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.008051 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007057 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006464 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006649 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011221 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018064 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.022288 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.019660 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.023932 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.007912 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.009578 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014024 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008683 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011028 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.012997 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012595 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013901 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.007173 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.007952 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | -0.006920 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | 0.008004 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.006621 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006409 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007295 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007119 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008238 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.008051 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.007369 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012489 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.015068 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.014226 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016591 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.015791 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.008285 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.013455 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.007795 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.017519 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011670 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.006503 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009359 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.197461 Printed all double excitations greater than 0.006353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3553 % Double Excitation Contribution (+/-): 0.6461 % / 1.9986 % ||T1||/||T2|| : 6.0672 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 | | 0.543063 | | 2 3 | 2 1 | 97 | | -0.375088 | | 3 2 | 1 1 | 65 | | -0.543064 | | 3 2 | 2 1 | 66 | | 0.375088 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006652 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.012166 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.019092 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.023251 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020482 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024770 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.008197 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.009882 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.014477 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.007342 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008491 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.010446 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.009321 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016819 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.016707 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.020470 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014225 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.017734 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018451 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020888 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.006589 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.006747 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.007832 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009815 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011477 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006801 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.007055 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008429 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.013150 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.015325 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.014377 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016511 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009938 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.006664 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.011895 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.013142 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.011277 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.012556 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.009102 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.010291 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009086 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010290 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009673 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011169 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010446 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016819 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.020470 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.017734 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.020888 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.006589 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.007832 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011477 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007029 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.007817 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | -0.006804 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | 0.007856 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007153 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007055 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009938 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.006752 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.006664 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.011895 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.013142 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.011277 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.012556 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.009102 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.010291 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009086 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010290 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009673 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011169 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.011028 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.008509 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.012865 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008047 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.012536 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011956 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013648 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006854 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007875 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006752 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006652 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006801 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012166 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019092 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.023251 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.020482 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.024770 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.008197 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.009882 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014477 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009321 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011028 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.012865 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012536 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013648 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.007029 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.007817 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | 0.006804 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.007856 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.007153 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007342 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008491 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007875 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008429 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.013150 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.015325 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.014377 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016511 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.016707 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.008509 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.014225 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008047 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.018451 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011956 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.006747 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009815 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.197338 Printed all double excitations greater than 0.006505 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.338824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338840 9.220313 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.008585795658732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4807 % Double Excitation Contribution (+/-): 0.6105 % / 1.9088 % ||T1||/||T2|| : 6.2204 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 | | 0.528250 | | 2 3 | 2 1 | 97 | | -0.382845 | | 3 2 | 1 1 | 65 | | 0.528250 | | 3 2 | 2 1 | 66 | | -0.382845 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.006460 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011204 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018043 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.022266 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.019644 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.023918 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.007909 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.009573 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014020 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007118 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008238 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010053 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008671 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016207 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.015771 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.019762 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.013442 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.017157 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017507 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020266 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.006417 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.006498 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.007622 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009356 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011177 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006648 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007208 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.007359 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012476 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.015057 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014217 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.016584 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.010040 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.006451 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.011515 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.012717 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.010923 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.012173 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.008835 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.009980 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.008828 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010000 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009389 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010852 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010053 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016207 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.019762 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.017157 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.020266 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.006417 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.007622 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011177 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007167 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.007945 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | -0.006916 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | 0.007999 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.006616 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006404 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007291 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007208 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.010040 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007056 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.006451 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.011515 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.012717 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.010923 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.012173 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.008835 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.009980 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.008828 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010000 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009389 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010852 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011017 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.008276 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.012986 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007786 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012584 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011662 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.013893 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.006707 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.008048 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007056 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006460 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006648 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011204 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018043 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.022266 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.019644 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.023918 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.007909 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.009573 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014020 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008671 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011017 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.012986 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012584 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013893 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.007167 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.007945 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | -0.006916 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | 0.007999 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.006616 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006404 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007291 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007118 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008238 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.008048 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.007359 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012476 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.015057 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.014217 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016584 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.015771 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.008276 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.013442 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.007786 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.017507 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011662 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.006498 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009356 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.197465 Printed all double excitations greater than 0.006349 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9656180119 Total MP2 energy: -107.3361116384 Total CC2 energy: -107.3398111561 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2415063 | 6.57172 | 53004.496 | 92.39 | | ^1A1 | 2 | 0.3137278 | 8.53697 | 68855.287 | 92.81 | | ^1A1 | 3 | 0.3200811 | 8.70985 | 70249.671 | 92.02 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2407698 | 6.55168 | 52842.855 | 96.93 | | ^3A1 | 2 | 0.3080068 | 8.38129 | 67599.669 | 97.60 | | ^3A1 | 3 | 0.3120198 | 8.49049 | 68480.425 | 97.44 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2466986 | 6.71301 | 54144.086 | 92.49 | | ^1B1 | 2 | 0.3099193 | 8.43333 | 68019.424 | 92.41 | | ^1B1 | 3 | 0.3267424 | 8.89111 | 71711.665 | 92.59 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2460468 | 6.69527 | 54001.025 | 97.31 | | ^3B1 | 2 | 0.3088764 | 8.40496 | 67790.543 | 97.02 | | ^3B1 | 3 | 0.3248805 | 8.84045 | 71303.023 | 97.27 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2466986 | 6.71301 | 54144.086 | 92.49 | | ^1B2 | 2 | 0.3099193 | 8.43333 | 68019.424 | 92.41 | | ^1B2 | 3 | 0.3267424 | 8.89111 | 71711.665 | 92.59 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2460468 | 6.69527 | 54001.025 | 97.31 | | ^3B2 | 2 | 0.3088764 | 8.40496 | 67790.543 | 97.02 | | ^3B2 | 3 | 0.3248805 | 8.84045 | 71303.023 | 97.27 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3137281 | 8.53698 | 68855.359 | 92.55 | | ^1A2 | 2 | 0.3149215 | 8.56945 | 69117.269 | 92.77 | | ^1A2 | 3 | 0.3802158 | 10.34620 | 83447.715 | 92.27 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3120171 | 8.49042 | 68479.837 | 97.44 | | ^3A2 | 2 | 0.3146454 | 8.56194 | 69056.690 | 97.31 | | ^3A2 | 3 | 0.3793093 | 10.32153 | 83248.760 | 97.13 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0983049005 2 ^1A1 -107.0260833797 3 ^1A1 -107.0197300997 1 ^3A1 -107.0990413915 2 ^3A1 -107.0318043993 3 ^3A1 -107.0277913764 1 ^1B1 -107.0931125470 2 ^1B1 -107.0298918530 3 ^1B1 -107.0130687650 1 ^3B1 -107.0937643777 2 ^3B1 -107.0309347139 3 ^3B1 -107.0149306738 1 ^1B2 -107.0931125470 2 ^1B2 -107.0298918530 3 ^1B2 -107.0130687650 1 ^3B2 -107.0937643777 2 ^3B2 -107.0309347139 3 ^3B2 -107.0149306738 1 ^1A2 -107.0260830552 2 ^1A2 -107.0248897039 3 ^1A2 -106.9595953866 1 ^3A2 -107.0277940599 2 ^3A2 -107.0251657239 3 ^3A2 -106.9605018930 Total SCF energy: -106.9656180119 Total RSTAR energy: -107.3398111561 Total CCSD energy: -107.3370711467 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2812783 | 7.65397 | 61733.450 | 95.46 | | ^1A1 | 2 | 0.3425472 | 9.32118 | 75180.416 | 95.41 | | ^1A1 | 3 | 0.3579823 | 9.74119 | 78568.030 | 95.32 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2795503 | 7.60695 | 61354.197 | 98.37 | | ^3A1 | 2 | 0.3323856 | 9.04467 | 72950.216 | 98.67 | | ^3A1 | 3 | 0.3388655 | 9.22100 | 74372.383 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2781538 | 7.56895 | 61047.705 | 95.28 | | ^1B1 | 2 | 0.3476712 | 9.46061 | 76305.008 | 95.52 | | ^1B1 | 3 | 0.3589562 | 9.76770 | 78781.788 | 95.44 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2752572 | 7.49013 | 60411.970 | 98.46 | | ^3B1 | 2 | 0.3453343 | 9.39702 | 75792.114 | 98.46 | | ^3B1 | 3 | 0.3557853 | 9.68141 | 78085.857 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2781538 | 7.56895 | 61047.705 | 95.28 | | ^1B2 | 2 | 0.3476712 | 9.46061 | 76305.008 | 95.52 | | ^1B2 | 3 | 0.3589562 | 9.76770 | 78781.788 | 95.44 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2752572 | 7.49013 | 60411.970 | 98.46 | | ^3B2 | 2 | 0.3453343 | 9.39702 | 75792.114 | 98.46 | | ^3B2 | 3 | 0.3557853 | 9.68141 | 78085.857 | 98.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3425482 | 9.32121 | 75180.633 | 95.27 | | ^1A2 | 2 | 0.3438583 | 9.35686 | 75468.170 | 95.50 | | ^1A2 | 3 | 0.4154051 | 11.30375 | 91170.870 | 95.40 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3388651 | 9.22099 | 74372.290 | 98.57 | | ^3A2 | 2 | 0.3433721 | 9.34363 | 75361.458 | 98.49 | | ^3A2 | 3 | 0.4140978 | 11.26817 | 90883.958 | 98.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0557928477 2 ^1A1 -106.9945239659 3 ^1A1 -106.9790888596 1 ^3A1 -107.0575208548 2 ^3A1 -107.0046855014 3 ^3A1 -106.9982056318 1 ^1B1 -107.0589173316 2 ^1B1 -106.9893999472 3 ^1B1 -106.9781149076 1 ^3B1 -107.0618139538 2 ^3B1 -106.9917368643 3 ^3B1 -106.9812857989 1 ^1B2 -107.0589173316 2 ^1B2 -106.9893999472 3 ^1B2 -106.9781149076 1 ^3B2 -107.0618139538 2 ^3B2 -106.9917368643 3 ^3B2 -106.9812857989 1 ^1A2 -106.9945229755 2 ^1A2 -106.9932128592 3 ^1A2 -106.9216660921 1 ^3A2 -106.9982060554 2 ^3A2 -106.9936990765 3 ^3A2 -106.9229733598 Total SCF energy: -106.9656180119 Total RSTAR energy: -107.3370711467 Total CC3 energy: -107.3474260891 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2768134 | 7.53248 | 60753.513 | 91.56 | | ^1A1 | 2 | 0.3417287 | 9.29891 | 75000.782 | 92.44 | | ^1A1 | 3 | 0.3548953 | 9.65719 | 77890.524 | 91.42 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2754804 | 7.49620 | 60460.951 | 96.63 | | ^3A1 | 2 | 0.3333309 | 9.07040 | 73157.687 | 97.66 | | ^3A1 | 3 | 0.3388358 | 9.22019 | 74365.859 | 97.48 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2760137 | 7.51072 | 60578.007 | 91.86 | | ^1B1 | 2 | 0.3446639 | 9.37878 | 75644.992 | 91.88 | | ^1B1 | 3 | 0.3578763 | 9.73831 | 78544.759 | 92.15 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2740519 | 7.45733 | 60147.440 | 97.16 | | ^3B1 | 2 | 0.3428883 | 9.33047 | 75255.290 | 96.98 | | ^3B1 | 3 | 0.3551805 | 9.66495 | 77953.112 | 97.22 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2760137 | 7.51072 | 60578.007 | 91.86 | | ^1B2 | 2 | 0.3446639 | 9.37878 | 75644.992 | 91.88 | | ^1B2 | 3 | 0.3578763 | 9.73831 | 78544.759 | 92.15 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2740519 | 7.45733 | 60147.440 | 97.16 | | ^3B2 | 2 | 0.3428883 | 9.33047 | 75255.290 | 96.98 | | ^3B2 | 3 | 0.3551805 | 9.66495 | 77953.112 | 97.22 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3417308 | 9.29897 | 75001.252 | 92.17 | | ^1A2 | 2 | 0.3430951 | 9.33609 | 75300.670 | 92.37 | | ^1A2 | 3 | 0.4141837 | 11.27051 | 90902.812 | 91.96 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3388403 | 9.22031 | 74366.848 | 97.48 | | ^3A2 | 2 | 0.3427879 | 9.32773 | 75233.255 | 97.36 | | ^3A2 | 3 | 0.4131297 | 11.24183 | 90671.479 | 97.11 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0706127142 2 ^1A1 -107.0056973800 3 ^1A1 -106.9925307457 1 ^3A1 -107.0719457263 2 ^3A1 -107.0140951397 3 ^3A1 -107.0085903030 1 ^1B1 -107.0714123756 2 ^1B1 -107.0027621433 3 ^1B1 -106.9895498317 1 ^3B1 -107.0733741873 2 ^3B1 -107.0045377563 3 ^3B1 -106.9922455733 1 ^1B2 -107.0714123756 2 ^1B2 -107.0027621433 3 ^1B2 -106.9895498317 1 ^3B2 -107.0733741873 2 ^3B2 -107.0045377563 3 ^3B2 -106.9922455733 1 ^1A2 -107.0056952394 2 ^1A2 -107.0043309872 3 ^1A2 -106.9332423997 1 ^3A2 -107.0085857957 2 ^3A2 -107.0046381520 3 ^3A2 -106.9342964294 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 50106.014 16063.841 Date and time (Linux) : Thu Jan 23 02:48:51 2020 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 hours 55 minutes 13 seconds Total wall time used in DALTON: 4 hours 27 minutes 46 seconds Date and time (Linux) : Thu Jan 23 02:48:51 2020 Host name : nazare078.cluster