************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Thu Jan 23 07:31:46 2020 Host name : nazare066.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.800 ******************************************************************* *********** 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 0.75515130 Isotope 1 3 : 0.00000000 0.00000000 -2.04484870 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 12.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.0448487008 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7551512992 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 : 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.248934 0.000000 1.000000 0.000000 IC 11.248934 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 44926.84 MHz ( 1.498598 cm-1) @ Nuclear repulsion energy : 9.642857142857 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 0.66181559 1.68216733 5.61110625 Time used in DERHAM is 0.10 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 2.88 seconds Total CPU time used in HERMIT: 3.17 seconds Total wall time used in HERMIT: 1.12 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383141 -2.508778 -1.594290 -0.715032 -0.181391 -0.106568 Huckel EWMO eigenvalues for symmetry : 2 -0.736844 -0.123156 Huckel EWMO eigenvalues for symmetry : 3 -0.736844 -0.123156 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 23 07:31:47 2020 Host name : nazare066.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.91 seconds WALL time used in FORMSUP is 0.54 seconds @ 1 -106.878407388 1.84D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.974246 @ MULPOP Li 0.90; F -0.90; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.964586247 8.85D-01 -8.62D-02 4 1 1 0 Virial theorem: -V/T = 2.013419 @ MULPOP Li 0.55; F -0.55; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.988310242 8.49D-02 -2.37D-02 4 1 1 0 Virial theorem: -V/T = 1.998729 @ MULPOP Li 0.54; F -0.54; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.989040176 1.90D-02 -7.30D-04 4 1 1 0 Virial theorem: -V/T = 1.999202 @ MULPOP Li 0.52; F -0.52; ----------------------------------------------------------------------------- @ 5 -106.989104728 3.58D-03 -6.46D-05 4 1 1 0 Virial theorem: -V/T = 1.999256 @ MULPOP Li 0.51; F -0.51; ----------------------------------------------------------------------------- @ 6 -106.989108199 8.31D-04 -3.47D-06 4 1 1 0 Virial theorem: -V/T = 1.999265 @ MULPOP Li 0.51; F -0.51; ----------------------------------------------------------------------------- @ 7 -106.989108393 1.61D-04 -1.94D-07 4 1 1 0 Virial theorem: -V/T = 1.999267 @ MULPOP Li 0.51; F -0.51; ----------------------------------------------------------------------------- @ 8 -106.989108397 3.21D-05 -4.21D-09 4 1 1 0 Virial theorem: -V/T = 1.999268 @ MULPOP Li 0.51; F -0.51; ----------------------------------------------------------------------------- @ 9 -106.989108397 3.79D-06 -1.30D-10 4 1 1 0 Virial theorem: -V/T = 1.999267 @ MULPOP Li 0.51; F -0.51; ----------------------------------------------------------------------------- @ 10 -106.989108397 8.43D-07 -1.90D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.989108397122 8.43D-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 -26.11463103 -2.41940012 -1.38719417 -0.50967229 -0.00568356 0.05079117 0.05487873 0.13524255 0.16792288 0.18379239 0.22454360 0.34728313 0.42332431 0.45802103 0.47297178 0.50726746 0.63092864 0.72288892 0.79379322 0.87866293 0.99645802 1.16413120 1.22195411 1.24399475 2 B1 -0.48481877 0.03227249 0.10878334 0.20045810 0.29340594 0.46090835 0.48894847 0.59217921 0.65931782 0.92605911 1.04228492 1.24675831 1.35207675 1.35970940 1.46748376 1.52690766 1.95137166 2.47063950 2.93450670 4.31850571 4.75166695 3 B2 -0.48481877 0.03227249 0.10878334 0.20045810 0.29340594 0.46090835 0.48894847 0.59217921 0.65931782 0.92605911 1.04228492 1.24675831 1.35207675 1.35970940 1.46748376 1.52690766 1.95137166 2.47063950 2.93450670 4.31850571 4.75166695 4 A2 0.16792288 0.45802103 0.50726746 0.99645802 1.22195411 1.24399475 1.33886806 1.98141043 2.19236179 4.84082610 5.77674412 12.12376316 12.12679057 15.21193147 15.53074176 31.77801741 E(LUMO) : -0.00568356 au (symmetry 1) - E(HOMO) : -0.48481877 au (symmetry 3) ------------------------------------------ gap : 0.47913521 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.995 0.902 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.989108397122 @ Nuclear repulsion: 9.642857142857 @ Electronic energy: -116.631965539979 @ Final gradient norm: 0.000000843162 Date and time (Linux) : Thu Jan 23 07:31:48 2020 Host name : nazare066.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 23Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s -0.0000 1.0033 -0.0517 -0.0188 0.0054 0.0105 0.0604 2 Li :s 0.0000 0.0177 0.0590 0.1539 0.1155 0.0724 -0.0238 3 Li :s 0.0001 0.0351 0.0731 0.2319 8.8081 5.4779 36.8828 4 Li :s 0.0002 -0.0066 0.0220 -0.1279 -15.6631 -9.3721 -65.8116 5 Li :s -0.0000 0.0004 -0.0007 0.0051 2.3750 1.3269 6.6747 6 Li :pz 0.0000 -0.0241 0.0330 0.0860 -0.0237 -0.0081 0.0336 7 Li :pz 0.0001 0.0310 0.0147 0.0823 -0.1413 0.2950 -0.0971 8 Li :pz -0.0000 0.0031 0.0030 -0.0230 -0.0405 -1.0594 0.6831 9 Li :pz 0.0000 -0.0007 -0.0004 -0.0003 -0.4287 1.4364 -0.3806 10 Li :dxx 0.0000 -0.0009 -0.0033 -0.0078 -0.0292 0.0358 -0.0673 11 Li :dyy 0.0000 -0.0009 -0.0033 -0.0078 -0.0292 0.0358 -0.0673 12 Li :dzz -0.0001 -0.0042 0.0086 0.0170 0.0022 -0.1137 -0.0829 13 Li :dxx -0.0001 -0.0071 -0.0146 -0.0272 0.1437 -0.1638 0.3468 14 Li :dyy -0.0001 -0.0071 -0.0146 -0.0272 0.1437 -0.1638 0.3468 15 Li :dzz 0.0002 -0.0088 -0.0079 0.0026 -0.0045 0.4702 0.4017 16 Li :dxx -0.0000 0.0004 -0.0041 0.0171 1.6973 1.1122 7.2257 17 Li :dyy -0.0000 0.0004 -0.0041 0.0171 1.6973 1.1122 7.2257 18 Li :dzz -0.0000 0.0008 -0.0015 -0.0068 1.7672 0.8533 7.1486 21 Li :fzzz -0.0000 -0.0035 0.0061 0.0075 0.0022 -0.0194 0.0096 22 Li :fxxz -0.0000 -0.0029 -0.0005 -0.0006 -0.0021 0.0271 -0.0080 23 Li :fyyz -0.0000 -0.0029 -0.0005 -0.0006 -0.0021 0.0271 -0.0080 24 Li :fzzz 0.0000 -0.0027 0.0012 -0.0070 -0.0052 0.0477 -0.0181 25 Li :g500 0.0000 0.0003 0.0004 0.0010 -0.0068 0.0136 -0.0105 26 Li :g500 0.0000 0.0006 0.0009 0.0020 -0.0136 0.0272 -0.0209 27 Li :g500 -0.0000 0.0008 0.0006 -0.0010 -0.0035 -0.0155 -0.0285 28 Li :g500 0.0000 0.0003 0.0004 0.0010 -0.0068 0.0136 -0.0105 29 Li :g500 -0.0000 0.0008 0.0006 -0.0010 -0.0035 -0.0155 -0.0285 30 Li :g500 -0.0000 0.0002 0.0016 0.0003 0.0037 -0.0318 -0.0171 31 F :s 1.0018 -0.0006 -0.0084 0.0006 0.0006 -0.0031 0.0017 32 F :s 0.0071 0.0330 0.9380 -0.0610 -0.0203 -0.0563 0.0169 33 F :s 0.0001 -0.0010 0.0077 -0.0096 -0.0085 0.0381 -0.0212 34 F :s -0.0025 -0.0000 -0.0112 0.0040 -0.0205 0.0648 -0.0311 35 F :s -0.0038 0.0093 -0.0423 -0.0724 0.1008 -0.4015 0.2140 36 F :pz -0.0018 -0.0198 -0.0332 -0.9329 0.0156 -0.0079 -0.0221 37 F :pz 0.0009 0.0027 0.0023 -0.0025 -0.0079 0.0455 -0.0178 38 F :pz 0.0008 -0.0101 -0.0058 0.0559 0.0356 -0.2015 0.0810 39 F :pz 0.0005 -0.0000 0.0138 -0.0297 -0.0308 0.1016 -0.0560 46 F :dxx 0.0003 -0.0006 0.0061 -0.0059 -0.0093 0.0400 -0.0214 47 F :dyy 0.0003 -0.0006 0.0061 -0.0059 -0.0093 0.0400 -0.0214 48 F :dzz 0.0003 0.0021 0.0106 0.0015 -0.0087 0.0406 -0.0192 52 F :fxxz -0.0000 0.0011 0.0007 -0.0052 -0.0036 0.0200 -0.0077 53 F :fyyz -0.0000 0.0011 0.0007 -0.0052 -0.0036 0.0200 -0.0077 54 F :fzzz -0.0000 0.0006 -0.0003 -0.0070 -0.0036 0.0206 -0.0086 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0545 0.0000 0.0689 0.0334 -0.0608 -0.0553 0.0000 2 Li :s 0.0842 0.0000 0.2981 0.1274 -0.0108 0.1286 0.0000 3 Li :s 27.8917 -0.0000 60.3364 -5.1096 -49.0518 -45.6398 -0.0000 4 Li :s -49.4933 0.0000-103.3456 5.5976 86.0953 83.2949 0.0000 5 Li :s 3.7167 -0.0000 6.6527 -0.5595 -4.3715 -3.8942 -0.0000 6 Li :pz -0.0055 -0.0000 -0.0452 0.0170 -0.0901 -0.0075 -0.0000 7 Li :pz -0.6223 0.0000 -0.3318 -3.6050 0.5963 3.3903 0.0000 8 Li :pz -1.6401 0.0000 1.1110 2.2190 1.5890 -0.9627 0.0000 9 Li :pz 0.8869 -0.0000 -0.4577 -0.7866 -0.5007 0.2751 -0.0000 10 Li :dxx -0.1597 0.4043 -0.0176 -0.2637 0.1159 -0.3851 0.8466 11 Li :dyy -0.1597 -0.4043 -0.0176 -0.2637 0.1159 -0.3851 -0.8466 12 Li :dzz 0.0675 -0.0000 -0.0946 0.2051 -0.2873 0.6252 -0.0000 13 Li :dxx 0.8180 -1.8149 0.1334 1.4199 -0.8002 1.5016 -3.9109 14 Li :dyy 0.8180 1.8149 0.1334 1.4199 -0.8002 1.5016 3.9109 15 Li :dzz -0.7808 0.0000 0.7706 -2.1416 2.3175 -1.5505 0.0000 16 Li :dxx 5.3276 0.9050 12.1402 -0.9811 -10.3764 -10.8146 0.8310 17 Li :dyy 5.3276 -0.9050 12.1402 -0.9811 -10.3764 -10.8146 -0.8310 18 Li :dzz 6.2484 -0.0000 11.7625 0.4397 -11.1733 -10.0483 -0.0000 19 Li :fxxz 0.0222 0.0146 0.0007 0.0833 -0.0389 -0.0442 -0.0792 20 Li :fyyz 0.0222 -0.0146 0.0007 0.0833 -0.0389 -0.0442 0.0792 21 Li :fzzz -0.0459 -0.0000 0.0432 -0.0251 0.0901 0.0527 -0.0000 22 Li :fxxz 0.1547 -0.0445 -0.1017 0.2258 -0.2896 -0.3739 0.2954 23 Li :fyyz 0.1547 0.0445 -0.1017 0.2258 -0.2896 -0.3739 -0.2954 24 Li :fzzz 0.1128 -0.0000 -0.0945 -0.0774 -0.2481 0.2109 -0.0000 25 Li :g500 -0.0459 0.1381 0.0128 -0.0881 0.0348 -0.1456 0.2953 26 Li :g500 -0.0919 -0.0000 0.0255 -0.1762 0.0697 -0.2912 -0.0000 27 Li :g500 0.0186 0.1380 -0.0231 0.0288 -0.1394 0.0097 0.2900 28 Li :g500 -0.0459 -0.1381 0.0128 -0.0881 0.0348 -0.1456 -0.2953 29 Li :g500 0.0186 -0.1380 -0.0231 0.0288 -0.1394 0.0097 -0.2900 30 Li :g500 0.0493 -0.0000 -0.0253 0.0783 -0.1489 0.2147 -0.0000 31 F :s 0.0002 -0.0000 0.0032 0.0153 0.0012 -0.0226 -0.0000 32 F :s 0.0656 -0.0000 -0.0030 -0.0652 0.1244 -0.1464 -0.0000 33 F :s -0.0012 -0.0000 -0.0413 -0.2186 0.0046 0.2789 -0.0000 34 F :s -0.1231 0.0000 -0.0227 -0.6210 0.2223 0.6256 0.0000 35 F :s 1.0346 0.0000 -0.0293 4.6525 -1.6380 -5.7286 -0.0000 36 F :pz -0.0491 0.0000 0.0612 -0.0917 -0.0799 0.0532 0.0000 37 F :pz 0.0540 -0.0000 -0.0655 -0.0751 -0.0944 -0.0189 -0.0000 38 F :pz -0.2168 0.0000 0.2820 0.3679 0.3868 0.0684 0.0000 39 F :pz -0.3149 -0.0000 0.0325 -1.3257 0.5078 1.2176 0.0000 43 F :dxx -0.0013 0.0002 -0.0026 -0.0173 0.0016 0.0207 0.0000 44 F :dyy -0.0013 -0.0002 -0.0026 -0.0173 0.0016 0.0207 -0.0000 45 F :dzz 0.0019 -0.0000 -0.0038 -0.0134 -0.0024 0.0206 -0.0000 46 F :dxx -0.0329 0.0018 -0.0302 -0.2711 0.0530 0.3072 -0.0033 47 F :dyy -0.0329 -0.0018 -0.0302 -0.2711 0.0530 0.3072 0.0033 48 F :dzz 0.0049 -0.0000 -0.0433 -0.2266 -0.0092 0.3028 -0.0000 52 F :fxxz 0.0203 0.0003 -0.0271 -0.0390 -0.0352 -0.0068 -0.0015 53 F :fyyz 0.0203 -0.0003 -0.0271 -0.0390 -0.0352 -0.0068 0.0015 54 F :fzzz 0.0190 -0.0000 -0.0275 -0.0415 -0.0343 -0.0061 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.0324 -0.0103 0.0576 0.0130 0.1003 -0.0185 -0.0000 2 Li :px -0.0516 -0.1652 -0.3525 -0.2170 1.6323 -0.1198 0.0000 3 Li :px -0.0312 0.5724 2.1311 1.0285 -2.6168 0.1681 -0.0000 4 Li :px 0.0039 -1.2959 -1.2636 -0.4034 0.8921 -0.0503 -0.0000 5 Li :dxz -0.0229 0.1061 -0.2018 0.8766 0.3514 1.2094 -0.0000 6 Li :dxz 0.0089 -0.4543 0.8669 -3.9223 -1.7396 -5.5649 0.0000 7 Li :dxz -0.0312 0.2342 -0.5725 1.7855 0.4793 1.2896 -0.0000 8 Li :fxxx 0.0014 0.0097 0.0307 0.0057 -0.0769 0.0565 -0.0820 9 Li :fxyy 0.0014 0.0097 0.0307 0.0057 -0.0769 0.0565 0.2459 10 Li :fxzz -0.0071 0.0126 0.0294 0.0678 -0.0735 -0.1784 -0.0000 11 Li :fxxx 0.0014 -0.0253 -0.0690 -0.0172 0.2025 -0.1692 0.2630 12 Li :fxyy 0.0014 -0.0253 -0.0690 -0.0172 0.2025 -0.1692 -0.7891 13 Li :fxzz -0.0027 -0.0257 -0.0629 -0.1594 0.1822 0.7031 -0.0000 14 Li :g500 -0.0006 0.0352 -0.0671 0.2973 0.1263 0.4307 -0.0071 15 Li :g500 -0.0006 0.0352 -0.0671 0.2973 0.1263 0.4307 0.0212 16 Li :g500 -0.0031 0.0362 -0.0667 0.3021 0.1259 0.4341 -0.0000 17 F :px -0.9163 0.0569 -0.0945 -0.1752 -0.1267 0.0384 0.0000 18 F :px 0.0067 0.0032 0.0019 0.0029 -0.0133 -0.0689 -0.0000 19 F :px 0.0078 -0.0140 -0.0077 0.0105 0.0607 0.2808 0.0000 20 F :px -0.0486 0.0116 -0.0171 -0.0594 -0.0746 -0.3670 -0.0000 23 F :dxz 0.0104 0.0036 0.0003 0.0293 -0.0139 -0.0192 0.0000 27 F :fxxx -0.0013 0.0013 0.0008 -0.0026 -0.0067 -0.0294 0.0003 28 F :fxyy -0.0013 0.0013 0.0008 -0.0026 -0.0067 -0.0294 -0.0009 29 F :fxzz -0.0032 0.0016 0.0002 -0.0028 -0.0051 -0.0186 -0.0000 Orbital 8 9 10 11 1 Li :px 0.0469 0.3355 -0.0083 -0.0679 2 Li :px 0.7841 -0.1306 1.3808 0.5248 3 Li :px -0.2957 2.3459 -0.0507 -0.0523 4 Li :px 0.0712 -0.6349 0.0048 0.0045 5 Li :dxz -1.7534 -0.1347 1.1864 -2.7334 6 Li :dxz 8.1103 0.4054 -3.0377 10.9240 7 Li :dxz -1.1360 -0.0247 0.8851 -1.0639 8 Li :fxxx 0.0545 0.1722 -0.0450 -0.0592 9 Li :fxyy 0.0545 0.1722 -0.0450 -0.0592 10 Li :fxzz -0.2734 0.2027 0.1667 0.3570 11 Li :fxxx -0.1726 -0.4861 -0.1155 0.0048 12 Li :fxyy -0.1726 -0.4861 -0.1155 0.0048 13 Li :fxzz 0.9638 -0.4803 0.6344 0.1996 14 Li :g500 -0.5853 -0.0431 0.3908 -0.9581 15 Li :g500 -0.5853 -0.0431 0.3908 -0.9581 16 Li :g500 -0.5883 -0.0340 0.4730 -0.9369 17 F :px -0.3075 -0.0229 0.2654 0.3182 18 F :px -0.2775 0.0155 -0.7321 -0.5551 19 F :px 1.1728 -0.0582 3.3060 2.4964 20 F :px -1.4696 -0.0488 -3.7388 -2.2532 22 F :dxz -0.0077 -0.0013 0.0031 0.0120 23 F :dxz -0.0521 0.0172 0.1257 0.1123 24 F :fxxx -0.0033 -0.0001 -0.0137 -0.0102 25 F :fxyy -0.0033 -0.0001 -0.0137 -0.0102 26 F :fxzz -0.0044 0.0004 -0.0131 -0.0075 27 F :fxxx -0.1168 0.0050 -0.3347 -0.2467 28 F :fxyy -0.1168 0.0050 -0.3347 -0.2467 29 F :fxzz -0.1128 0.0052 -0.3369 -0.2640 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.0324 -0.0103 0.0576 0.0130 0.1003 -0.0185 -0.0000 2 Li :py -0.0516 -0.1652 -0.3525 -0.2170 1.6323 -0.1198 0.0000 3 Li :py -0.0312 0.5724 2.1311 1.0285 -2.6168 0.1681 -0.0000 4 Li :py 0.0039 -1.2959 -1.2636 -0.4034 0.8921 -0.0503 -0.0000 5 Li :dyz -0.0229 0.1061 -0.2018 0.8766 0.3514 1.2094 -0.0000 6 Li :dyz 0.0089 -0.4543 0.8669 -3.9223 -1.7396 -5.5649 0.0000 7 Li :dyz -0.0312 0.2342 -0.5725 1.7855 0.4793 1.2896 -0.0000 8 Li :fxxy 0.0014 0.0097 0.0307 0.0057 -0.0769 0.0565 0.2459 9 Li :fyyy 0.0014 0.0097 0.0307 0.0057 -0.0769 0.0565 -0.0820 10 Li :fyzz -0.0071 0.0126 0.0294 0.0678 -0.0735 -0.1784 -0.0000 11 Li :fxxy 0.0014 -0.0253 -0.0690 -0.0172 0.2025 -0.1692 -0.7891 12 Li :fyyy 0.0014 -0.0253 -0.0690 -0.0172 0.2025 -0.1692 0.2630 13 Li :fyzz -0.0027 -0.0257 -0.0629 -0.1594 0.1822 0.7031 -0.0000 14 Li :g500 -0.0006 0.0352 -0.0671 0.2973 0.1263 0.4307 0.0212 15 Li :g500 -0.0006 0.0352 -0.0671 0.2973 0.1263 0.4307 -0.0071 16 Li :g500 -0.0031 0.0362 -0.0667 0.3021 0.1259 0.4341 -0.0000 17 F :py -0.9163 0.0569 -0.0945 -0.1752 -0.1267 0.0384 -0.0000 18 F :py 0.0067 0.0032 0.0019 0.0029 -0.0133 -0.0689 0.0000 19 F :py 0.0078 -0.0140 -0.0077 0.0105 0.0607 0.2808 -0.0000 20 F :py -0.0486 0.0116 -0.0171 -0.0594 -0.0746 -0.3670 0.0000 23 F :dyz 0.0104 0.0036 0.0003 0.0293 -0.0139 -0.0192 0.0000 27 F :fxxy -0.0013 0.0013 0.0008 -0.0026 -0.0067 -0.0294 -0.0009 28 F :fyyy -0.0013 0.0013 0.0008 -0.0026 -0.0067 -0.0294 0.0003 29 F :fyzz -0.0032 0.0016 0.0002 -0.0028 -0.0051 -0.0186 -0.0000 Orbital 8 9 10 11 1 Li :py 0.0469 0.3355 -0.0083 -0.0679 2 Li :py 0.7841 -0.1306 1.3808 0.5248 3 Li :py -0.2957 2.3459 -0.0507 -0.0523 4 Li :py 0.0712 -0.6349 0.0048 0.0045 5 Li :dyz -1.7534 -0.1347 1.1864 -2.7334 6 Li :dyz 8.1103 0.4054 -3.0377 10.9240 7 Li :dyz -1.1360 -0.0247 0.8851 -1.0639 8 Li :fxxy 0.0545 0.1722 -0.0450 -0.0592 9 Li :fyyy 0.0545 0.1722 -0.0450 -0.0592 10 Li :fyzz -0.2734 0.2027 0.1667 0.3570 11 Li :fxxy -0.1726 -0.4861 -0.1155 0.0048 12 Li :fyyy -0.1726 -0.4861 -0.1155 0.0048 13 Li :fyzz 0.9638 -0.4803 0.6344 0.1996 14 Li :g500 -0.5853 -0.0431 0.3908 -0.9581 15 Li :g500 -0.5853 -0.0431 0.3908 -0.9581 16 Li :g500 -0.5883 -0.0340 0.4730 -0.9369 17 F :py -0.3075 -0.0229 0.2654 0.3182 18 F :py -0.2775 0.0155 -0.7321 -0.5551 19 F :py 1.1728 -0.0582 3.3060 2.4964 20 F :py -1.4696 -0.0488 -3.7388 -2.2532 22 F :dyz -0.0077 -0.0013 0.0031 0.0120 23 F :dyz -0.0521 0.0172 0.1257 0.1123 24 F :fxxy -0.0033 -0.0001 -0.0137 -0.0102 25 F :fyyy -0.0033 -0.0001 -0.0137 -0.0102 26 F :fyzz -0.0044 0.0004 -0.0131 -0.0075 27 F :fxxy -0.1168 0.0050 -0.3347 -0.2467 28 F :fyyy -0.1168 0.0050 -0.3347 -0.2467 29 F :fyzz -0.1128 0.0052 -0.3369 -0.2640 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8087 -1.6933 0.8038 3.0902 0.1002 0.0000 0.2199 2 Li :dxy 3.6297 7.8219 -3.7855 -11.5233 -0.4060 -0.0000 -0.8078 3 Li :dxy -1.8100 -1.6621 0.7366 1.4433 0.0480 0.0000 0.0866 4 Li :fxyz -0.0291 0.1585 0.3668 -0.1376 0.1209 -0.0000 1.5560 5 Li :fxyz 0.0889 -0.5909 -1.1364 0.0729 -0.1227 -0.0000 -1.0268 6 Li :g500 -0.2763 -0.5906 0.2787 1.0740 0.1486 -0.2887 0.0721 7 Li :g500 -0.2763 -0.5906 0.2787 1.0740 0.1486 0.2887 0.0721 8 Li :g500 -0.2760 -0.5800 0.3097 1.0941 -0.6251 0.0000 0.1046 10 F :dxy -0.0005 -0.0000 -0.0065 0.0015 0.0017 -0.0000 0.0110 11 F :dxy -0.0036 0.0067 -0.0167 0.0047 0.0433 -0.0000 0.0868 13 F :fxyz -0.0007 0.0031 0.0107 -0.0016 -0.0362 0.0000 0.0182 Orbital 8 9 10 1 Li :dxy -0.8184 -0.1765 0.1784 2 Li :dxy 9.9001 0.3098 -0.1920 3 Li :dxy -0.9555 -0.0148 0.0239 4 Li :fxyz -0.0131 -0.6033 0.3170 5 Li :fxyz -0.0044 0.0692 -0.1864 6 Li :g500 -1.0926 0.0115 0.0007 7 Li :g500 -1.0926 0.0115 0.0007 8 Li :g500 -1.1074 -0.4518 0.0947 9 F :dxy -0.0006 -0.0002 -0.0348 10 F :dxy 0.0035 0.1372 -0.0295 11 F :dxy 0.0380 1.3504 -0.0231 12 F :fxyz 0.0004 0.0002 -0.0922 13 F :fxyz -0.0071 0.0090 1.0515 14 F :g500 -0.0009 -0.0292 -0.0235 15 F :g500 -0.0009 -0.0292 -0.0235 16 F :g500 -0.0008 -0.0284 -0.0249 Total CPU time used in SIRIUS : 2.08 seconds Total wall time used in SIRIUS : 0.93 seconds Date and time (Linux) : Thu Jan 23 07:31:48 2020 Host name : nazare066.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster MP2 energy : -107.3611237810125516 Iter. 1: Coupled cluster CC2 energy : -107.3609820843379765 Iter. 2: Coupled cluster CC2 energy : -107.3642791689759264 Iter. 3: Coupled cluster CC2 energy : -107.3654060831827195 Iter. 4: Coupled cluster CC2 energy : -107.3652626136875341 Iter. 5: Coupled cluster CC2 energy : -107.3652447534814911 Iter. 6: Coupled cluster CC2 energy : -107.3652752754671269 Iter. 7: Coupled cluster CC2 energy : -107.3652798454879900 Iter. 8: Coupled cluster CC2 energy : -107.3652777453973783 Iter. 9: Coupled cluster CC2 energy : -107.3652776494332102 Iter. 10: Coupled cluster CC2 energy : -107.3652774999939510 Iter. 11: Coupled cluster CC2 energy : -107.3652774404922638 Iter. 12: Coupled cluster CC2 energy : -107.3652774794607154 Iter. 13: Coupled cluster CC2 energy : -107.3652774871382718 CC2 energy converged to within 0.10D-07 is -107.365277487138 Final 2-norm of the CC vector function: 7.75979257D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9891083971 Total MP2 energy: -107.3611237810 Total CC2 energy: -107.3652774871 +--------------------------------------------+ ! 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 0.2290851381 6.2337237085 2 0.2864724935 7.7953130875 3 0.2922863608 7.9535164642 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.136192349080929 @@ 1 2 -107.078804993589344 @@ 1 3 -107.072991126295662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0204 % Double Excitation Contribution : 7.9796 % ||T1||/||T2|| : 3.3959 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 | | 0.817446 | | 1 1 | 2 4 | 170 | | 0.266291 | | 1 1 | 3 4 | 171 | | -0.356608 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.067273 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.064186 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.067273 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.064186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.191855 Printed all double excitations greater than 0.056496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3393 % Double Excitation Contribution : 7.6607 % ||T1||/||T2|| : 3.4718 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 | | -0.569364 | | 2 2 | 2 1 | 226 | | 0.328384 | | 3 3 | 1 1 | 256 | | 0.569364 | | 3 3 | 2 1 | 257 | | -0.328384 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.056022 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.059638 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.056022 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.059638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.192187 Printed all double excitations greater than 0.055356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2705 % Double Excitation Contribution : 8.7295 % ||T1||/||T2|| : 3.2335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.596252 | | 2 2 | 2 1 | 226 | | -0.294281 | | 3 3 | 1 1 | 256 | | 0.596252 | | 3 3 | 2 1 | 257 | | -0.294281 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.061349 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.061349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.191071 Printed all double excitations greater than 0.059092 -------------------------- 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 0.2282096485 6.2099004250 2 0.2816062238 7.6628951530 3 0.2851272524 7.7587072142 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.137067838664748 @@ 1 2 -107.083671263292615 @@ 1 3 -107.080150234722865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7993 % Double Excitation Contribution (+/-): 1.1685 % / 2.0322 % ||T1||/||T2|| : 5.4994 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 | | 0.832650 | | 1 1 | 2 4 | 170 | | 0.277064 | | 1 1 | 3 4 | 171 | | -0.365476 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 4 3 | 175 113 | (+) 15338 | 0.007448 | | 1 1 1 1 | 13 1 4 3 | 181 113 | (+) 16403 | -0.008620 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.009223 | | 1 1 1 1 | 24 1 4 3 | 192 113 | (+) 18449 | -0.008465 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.009560 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.008661 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | -0.012602 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.009166 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.012236 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.008522 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.010775 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.012382 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.019027 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.016367 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.008334 | | 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | -0.026868 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.013879 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | -0.015055 | | 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | 0.008504 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.021205 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.026267 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.008934 | | 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.012765 | | 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.008481 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.008439 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.007516 | | 1 1 1 1 | 8 3 4 4 | 176 171 | (-) 15571 | -0.007180 | | 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.010782 | | 1 1 1 1 | 14 3 4 4 | 182 171 | (-) 16642 | 0.007207 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.009480 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.011253 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.016393 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.018606 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.023175 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.026354 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.031242 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.034204 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.021700 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.024103 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.029801 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.032661 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | -0.014935 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | -0.016044 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.016573 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.017423 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.008173 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.008341 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.011309 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.012671 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.008424 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.008138 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.007997 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.009042 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.007859 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.009181 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.010610 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.007270 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.009356 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.010443 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.007569 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.009755 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.011416 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.012459 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.013657 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.009902 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.011270 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.012517 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.013696 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.007233 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.007549 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.016393 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.018606 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.023175 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.026354 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.031242 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.034204 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.021700 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.024103 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.029801 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.032661 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | -0.014935 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | -0.016044 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.016573 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.017423 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.008173 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.008341 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.011309 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.012671 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.008424 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.008138 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.007997 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.009042 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.007859 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.009181 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.010610 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.007270 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.009356 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.010443 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.007569 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.009755 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.011416 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.012459 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.013657 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.009902 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.011270 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.012517 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.013696 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.007233 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.007549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.196773 Printed all double excitations greater than 0.007156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4033 % Double Excitation Contribution (+/-): 1.0402 % / 1.5564 % ||T1||/||T2|| : 6.1246 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 | | 0.561242 | | 2 2 | 2 1 | 226 | | -0.350975 | | 3 3 | 1 1 | 256 | | 0.561242 | | 3 3 | 2 1 | 257 | | -0.350975 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | 0.007014 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.007558 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (+) 25336 | 0.006697 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | -0.007175 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.006518 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.007413 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.007604 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.010416 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.011133 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.008805 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.009174 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.014870 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.015757 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.008116 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.008581 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.007011 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.007632 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.007534 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.007792 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.011048 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.011734 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006839 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007216 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.013758 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.014473 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008103 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008502 | | 2 1 2 1 | 1 29 1 4 | 225 197 | (+) 25397 | -0.006804 | | 2 1 2 1 | 1 29 1 4 | 225 197 | (-) 25397 | 0.007225 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | 0.007014 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.007558 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (+) 32776 | 0.006697 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | -0.007175 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.006518 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.007413 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.007604 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.010416 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.011133 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.008805 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.009174 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.014870 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.015757 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.008116 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.008581 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.007011 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.007632 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.007534 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.007792 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.011048 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.011734 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006839 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007216 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.013758 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.014473 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.008103 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.008502 | | 3 1 3 1 | 1 29 1 4 | 256 197 | (+) 32837 | -0.006804 | | 3 1 3 1 | 1 29 1 4 | 256 197 | (-) 32837 | 0.007225 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.011653 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.024146 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.015409 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.024312 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.013438 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013441 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006589 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.008342 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.007132 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.011064 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.007845 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.014164 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.007114 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008270 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.022925 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.021883 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.010107 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.023351 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.020966 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.015104 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.013301 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.019464 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.021179 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.010577 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.011675 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.010367 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.011671 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | -0.006742 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.007533 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.021883 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.010107 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.018206 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.014210 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.009580 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.011087 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.006754 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.011105 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.012251 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007156 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.023351 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.020966 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.014210 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.009580 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.008420 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.015104 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.013301 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.011087 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.006754 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.019464 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021179 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.011105 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.012251 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.010577 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.011675 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.010367 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.011671 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007156 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | -0.006742 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.007533 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.011653 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.024146 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.015409 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.024312 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.013438 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.013441 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006589 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.008342 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.007132 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.011064 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.007845 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.014164 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.007114 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.008270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.197386 Printed all double excitations greater than 0.006446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2520 % Double Excitation Contribution (+/-): 0.8137 % / 1.9343 % ||T1||/||T2|| : 5.9489 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 | | 0.576413 | | 2 2 | 2 1 | 226 | | -0.341615 | | 3 3 | 1 1 | 256 | | -0.576413 | | 3 3 | 2 1 | 257 | | 0.341615 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | 0.007212 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.007823 | | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.006634 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (+) 25336 | 0.006904 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | -0.007395 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.006812 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.007499 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.008008 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.010663 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.011697 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.008963 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.009559 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.015249 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.016367 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.007819 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.008514 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.007251 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.007905 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.007710 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.008064 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.011359 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.012129 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006648 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007117 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.014170 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.014934 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.007908 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008334 | | 2 1 2 1 | 1 29 1 4 | 225 197 | (+) 25397 | -0.007022 | | 2 1 2 1 | 1 29 1 4 | 225 197 | (-) 25397 | 0.007431 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.007212 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.007823 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | -0.006634 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (+) 32776 | -0.006904 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | 0.007395 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | 0.006812 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.007499 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.008008 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.010663 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.011697 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.008963 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.009559 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.015249 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.016367 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.007819 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.008514 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | 0.007251 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.007905 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | 0.007710 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.008064 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.011359 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.012129 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006648 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007117 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.014170 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.014934 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.007908 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.008334 | | 3 1 3 1 | 1 29 1 4 | 256 197 | (+) 32837 | 0.007022 | | 3 1 3 1 | 1 29 1 4 | 256 197 | (-) 32837 | -0.007431 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.012450 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.025367 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.016123 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.025187 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.013874 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013859 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006784 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.008578 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.007339 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.011217 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.007902 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.014028 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.006959 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008121 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.025805 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.010070 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.024352 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.020576 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.025996 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.012959 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.016840 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.020580 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.021632 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.011180 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.011801 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.011199 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.011574 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | -0.007415 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.007333 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.010070 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.024352 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.019746 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.009086 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.015048 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.011916 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.011473 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.011705 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.020576 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.025996 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.009086 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.015048 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.008535 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.012959 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.016840 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.011916 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.020580 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.021632 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.011473 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.011705 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.011180 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.011801 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.011199 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.011574 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | 0.007415 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.007333 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.012450 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.025367 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.016123 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.025187 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.013874 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013859 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.006784 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.008578 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | 0.007339 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.011217 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.007902 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.014028 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.006959 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.197233 Printed all double excitations greater than 0.006631 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.127 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2215315342 6.0281796930 2 0.2951824357 8.0323226692 3 0.3020126562 8.2181824253 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.143745952892701 @@ 2 2 -107.070095051464136 @@ 2 3 -107.063264830895989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9523 % Double Excitation Contribution : 8.0477 % ||T1||/||T2|| : 3.3802 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 | | 0.816658 | | 1 2 | 2 1 | 126 | | 0.271810 | | 1 2 | 3 1 | 127 | | -0.350399 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | 0.061768 | | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.076798 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.070244 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.066290 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.061618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.191784 Printed all double excitations greater than 0.056737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1058 % Double Excitation Contribution : 7.8942 % ||T1||/||T2|| : 3.4158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.804204 | | 2 1 | 2 4 | 95 | | -0.465002 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.068253 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.063578 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.069646 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | 0.064144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.191944 Printed all double excitations greater than 0.056193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1390 % Double Excitation Contribution : 7.8610 % ||T1||/||T2|| : 3.4236 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 | | 0.786339 | | 1 2 | 3 1 | 127 | | 0.322398 | | 1 2 | 4 1 | 128 | | -0.309315 | | 1 2 | 7 1 | 131 | | 0.236968 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.078745 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | 0.068765 | | 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | 0.066403 | | 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | 0.059671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.191978 Printed all double excitations greater than 0.056075 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.127 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2210675955 6.0155552775 2 0.2942194306 8.0061179680 3 0.3000340342 8.1643413802 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.144209891638880 @@ 2 2 -107.071058056541588 @@ 2 3 -107.065243452955883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0697 % Double Excitation Contribution (+/-): 0.9308 % / 1.9995 % ||T1||/||T2|| : 5.7556 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 | | 0.833199 | | 1 2 | 2 1 | 126 | | 0.287867 | | 1 2 | 3 1 | 127 | | -0.356370 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.038242 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.035672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.197048 Printed all double excitations greater than 0.034236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9367 % Double Excitation Contribution (+/-): 1.0691 % / 1.9942 % ||T1||/||T2|| : 5.6254 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 | | 0.816874 | | 2 1 | 2 4 | 95 | | -0.483331 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (+) 26717 | -0.007498 | | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.009506 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | 0.007053 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.008466 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | 0.008577 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.012537 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.008952 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008771 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | 0.008309 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.012038 | | 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.008352 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.010914 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.013515 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.019595 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.015602 | | 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.007773 | | 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.027389 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.013893 | | 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.013645 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.016946 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.018476 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.023181 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.025157 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.031898 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.034590 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.020408 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.021965 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.029479 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.032240 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.015705 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.016673 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.016011 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016901 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.007824 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.008013 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.010814 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.012161 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.008508 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.008185 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.007642 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.008701 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.009514 | | 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.008894 | | 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.014331 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.007374 | | 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.008530 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011740 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.014464 | | 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007154 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.008266 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.013829 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.013510 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.017891 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.009319 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.013678 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.016912 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.017822 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | 0.007750 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.008067 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.009704 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009664 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007107 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.008758 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.009715 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.012818 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.014118 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.016362 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.017875 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.012331 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.013319 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.016150 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.017632 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.007594 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.008165 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009106 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009582 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007068 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.009500 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.020233 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.025808 | | 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.007947 | | 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.012262 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.017481 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.014502 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.024911 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.029951 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.034798 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.018699 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.022050 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.030097 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.032440 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.015877 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.016656 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.016418 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.016926 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | 0.008035 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.008006 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.011194 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.012202 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | -0.008653 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.008178 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | 0.007843 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | -0.008697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.196913 Printed all double excitations greater than 0.007001 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0952 % Double Excitation Contribution (+/-): 0.9259 % / 1.9789 % ||T1||/||T2|| : 5.7815 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 | | -0.209153 | | 1 2 | 2 1 | 126 | | 0.791232 | | 1 2 | 3 1 | 127 | | 0.317225 | | 1 2 | 4 1 | 128 | | -0.331386 | | 1 2 | 7 1 | 131 | | 0.264358 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.036610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.197074 Printed all double excitations greater than 0.034087 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.141 Start vector guessed from diagonal ... selected element no.142 Start vector guessed from diagonal ... selected element no.143 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2215315342 6.0281796930 2 0.2951824357 8.0323226692 3 0.3020126562 8.2181824253 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.143745952892743 @@ 3 2 -107.070095051464122 @@ 3 3 -107.063264830896031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9523 % Double Excitation Contribution : 8.0477 % ||T1||/||T2|| : 3.3802 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 | | 0.816658 | | 1 3 | 2 1 | 142 | | 0.271810 | | 1 3 | 3 1 | 143 | | -0.350399 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.066290 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.061618 | | 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | 0.061768 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.076798 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.070244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.191784 Printed all double excitations greater than 0.056737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1058 % Double Excitation Contribution : 7.8942 % ||T1||/||T2|| : 3.4158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.804204 | | 3 1 | 2 4 | 95 | | -0.465002 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.069646 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.064144 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.068253 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | 0.063578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.191944 Printed all double excitations greater than 0.056193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1390 % Double Excitation Contribution : 7.8610 % ||T1||/||T2|| : 3.4236 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 | | 0.786339 | | 1 3 | 3 1 | 143 | | 0.322398 | | 1 3 | 4 1 | 144 | | -0.309315 | | 1 3 | 7 1 | 147 | | 0.236968 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.078745 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | 0.068765 | | 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | 0.066403 | | 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | 0.059671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.191978 Printed all double excitations greater than 0.056075 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.141 Start vector guessed from diagonal ... selected element no.142 Start vector guessed from diagonal ... selected element no.143 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2210675955 6.0155552775 2 0.2942194306 8.0061179680 3 0.3000340342 8.1643413802 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.144209891638923 @@ 3 2 -107.071058056541588 @@ 3 3 -107.065243452955926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0697 % Double Excitation Contribution (+/-): 0.9308 % / 1.9995 % ||T1||/||T2|| : 5.7556 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 | | 0.833199 | | 1 3 | 2 1 | 142 | | 0.287867 | | 1 3 | 3 1 | 143 | | -0.356370 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.038242 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.035672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.197048 Printed all double excitations greater than 0.034236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9367 % Double Excitation Contribution (+/-): 1.0691 % / 1.9942 % ||T1||/||T2|| : 5.6254 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 | | 0.816874 | | 3 1 | 2 4 | 95 | | -0.483331 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (+) 26717 | -0.007498 | | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.009506 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | 0.007053 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.008466 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | 0.008577 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.012537 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.008952 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008771 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | 0.008309 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.012038 | | 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.008352 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.010914 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.013515 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.019595 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.015602 | | 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.007773 | | 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.027389 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.013893 | | 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.013645 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.017481 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.014502 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024911 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.029951 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.034798 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.018699 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.022050 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.030097 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.032440 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.015877 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.016656 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.016418 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016926 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.008035 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.008006 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.011194 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.012202 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.008653 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.008178 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.007843 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.008697 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.009514 | | 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.008894 | | 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.014331 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.007374 | | 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.008530 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011740 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.014464 | | 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007154 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.009715 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.014118 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.017875 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.013319 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.017632 | | 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.008165 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009582 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007068 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.008266 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.013829 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.013510 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.017891 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.009319 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.013678 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.016912 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.017822 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.007750 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.008067 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009704 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009664 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007107 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.009500 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.020233 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.025808 | | 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.007947 | | 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.012262 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.018476 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.025157 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.034590 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.021965 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.032240 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.016673 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.016901 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.008013 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.012161 | | 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.008185 | | 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | -0.008701 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.016946 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.023181 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.031898 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.020408 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.029479 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.015705 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.016011 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | -0.007824 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.010814 | | 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | 0.008508 | | 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | -0.007642 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.008758 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.012818 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.016362 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.012331 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.016150 | | 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | -0.007594 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.196913 Printed all double excitations greater than 0.007001 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0952 % Double Excitation Contribution (+/-): 0.9259 % / 1.9789 % ||T1||/||T2|| : 5.7815 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 | | -0.209153 | | 1 3 | 2 1 | 142 | | 0.791232 | | 1 3 | 3 1 | 143 | | 0.317225 | | 1 3 | 4 1 | 144 | | -0.331386 | | 1 3 | 7 1 | 147 | | 0.264358 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.036610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.197074 Printed all double excitations greater than 0.034087 ******************************************************************************* -------------------------- 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 0.2864727351 7.7953196616 2 0.2876819987 7.8282253956 3 0.3527076757 9.5976640759 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.078804751998177 @@ 4 2 -107.077595488485500 @@ 4 3 -107.012569811487964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0421 % Double Excitation Contribution : 7.9579 % ||T1||/||T2|| : 3.4009 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 | | 0.568456 | | 2 3 | 2 1 | 97 | | -0.327860 | | 3 2 | 1 1 | 65 | | 0.568441 | | 3 2 | 2 1 | 66 | | -0.327851 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.012422 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.011546 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.015460 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.013108 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.014613 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.031240 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.040986 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.054893 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.035305 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.049115 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.027108 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026797 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013064 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016348 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.014260 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.028112 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.036632 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.048634 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.031100 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.043422 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.023549 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.023359 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.011314 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.014922 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.012631 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.016059 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.017831 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023517 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.028176 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.021120 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.026242 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.013112 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014835 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.015845 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.023157 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.018907 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.032378 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.015640 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.015934 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.012936 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.023976 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.029519 | | 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | -0.014684 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.028113 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.036633 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.048635 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.031101 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.043422 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.023549 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.023360 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.016411 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013721 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.016059 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.014835 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.013479 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.015845 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.023156 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.018906 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.032378 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.015640 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.015934 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | 0.012936 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.023976 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.029518 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.016408 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.021803 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.024995 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.019517 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.023306 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013044 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.012423 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.011546 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.015461 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013109 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.014613 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.011315 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.014923 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.012632 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.031241 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.040988 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.054894 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.035306 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049116 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.027108 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.026797 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.016408 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.021804 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.024996 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.019518 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.023307 | | 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | -0.014684 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.016411 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013721 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.013480 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013065 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016349 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.014261 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.013045 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.017831 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023518 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.028177 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.021121 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.026243 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.013112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.191877 Printed all double excitations greater than 0.011284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2864 % Double Excitation Contribution : 7.7136 % ||T1||/||T2|| : 3.4589 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 | | -0.571540 | | 2 3 | 2 1 | 97 | | 0.325219 | | 3 2 | 1 1 | 65 | | 0.571696 | | 3 2 | 2 1 | 66 | | -0.325309 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.012500 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.011617 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.015556 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.013188 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.014701 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.027810 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.039368 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.054591 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.035048 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.049317 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.027278 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026933 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013135 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016437 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.014343 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.027810 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.036391 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.048733 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.031184 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.043857 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.023786 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.023597 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.011447 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.015105 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.012740 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.015931 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.012685 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.020725 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.027006 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.020295 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.025869 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.012982 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014673 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.015948 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.023318 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.019023 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.032586 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.015737 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.016026 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | -0.013024 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.024120 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.029694 | | 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | 0.014767 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.027801 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.036381 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.048721 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.031176 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.043844 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.023779 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.023590 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.016273 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.013616 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.015926 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.014668 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.013568 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.015952 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.023324 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.019028 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.032595 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.015742 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.016031 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | 0.013028 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.024127 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.029703 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.015662 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.020725 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.024546 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.018914 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.023341 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013034 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.012497 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011613 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.015552 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.013185 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.014697 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.011444 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.015101 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.012737 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.027800 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.039357 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.054577 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.035039 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.049303 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.027270 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.026925 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.015656 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.020718 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.024539 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.018910 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.023336 | | 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | -0.014770 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.016277 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013620 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.013564 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.013131 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016433 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.014339 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013031 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.012679 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.020718 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.026998 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.020291 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.025864 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.012979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.192132 Printed all double excitations greater than 0.011109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7314 % Double Excitation Contribution : 8.2686 % ||T1||/||T2|| : 3.3308 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 | | 0.347238 | | 2 3 | 2 1 | 97 | | 0.550077 | | 3 2 | 1 1 | 65 | | 0.347386 | | 3 2 | 2 1 | 66 | | 0.550322 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.021241 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.023971 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.037438 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.020828 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.032303 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.019029 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.017183 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.018897 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020483 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.033103 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.017507 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.028470 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.016869 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.014941 | | 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | -0.011936 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.028519 | | 4 1 1 1 | 13 38 1 3 | 13 150 | 57203 | -0.014355 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.026164 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.041202 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.051675 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.035539 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.047125 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.025470 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.026061 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012664 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.015860 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.013587 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.012523 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.011952 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.011762 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.017060 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.011724 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.022180 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.015017 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.019144 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.018896 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020472 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.033083 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.017499 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.028464 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.016861 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.014933 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.013100 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.015135 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.021533 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.018527 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.030798 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.014900 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.016051 | | 4 1 1 1 | 13 52 3 4 | 45 220 | 66055 | 0.011710 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.023618 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.028505 | | 4 1 1 1 | 11 52 4 4 | 59 220 | 66069 | -0.014349 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.026049 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012658 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.015853 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.013582 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.017069 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.011727 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.022185 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.015023 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.019156 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.014799 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.012750 | | 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | 0.014067 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.023155 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.037203 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.045555 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.031922 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.041668 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.021995 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.022874 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.014485 | | 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.012028 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.021241 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.023957 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.037416 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.020818 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.032296 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.019020 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.017173 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.023149 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.037188 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.045532 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.031906 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.041648 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.021985 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.013106 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.015143 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.021544 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.018537 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.030813 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.014907 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.016059 | | 2 1 3 1 | 30 37 1 3 | 125 149 | 57189 | 0.011715 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.023629 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.013091 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.012514 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.012208 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.012997 | | 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | -0.011930 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | 0.014793 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.012744 | | 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | 0.014062 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.022863 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.014479 | | 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.012023 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.026156 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.041186 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.051648 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.035521 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.047103 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.025458 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.012519 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.011949 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.011759 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.013090 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.012512 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.012204 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.012994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.191553 Printed all double excitations greater than 0.011502 ******************************************************************************* -------------------------- 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 0.2851249595 7.7586448217 2 0.2874282690 7.8213210601 3 0.3521614719 9.5828011164 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.080152527604852 @@ 4 2 -107.077849218153872 @@ 4 3 -107.013116015216553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2520 % Double Excitation Contribution (+/-): 0.8137 % / 1.9343 % ||T1||/||T2|| : 5.9489 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 | | 0.576406 | | 2 3 | 2 1 | 97 | | -0.341686 | | 3 2 | 1 1 | 65 | | 0.576368 | | 3 2 | 2 1 | 66 | | -0.341664 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | 0.007211 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007822 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006632 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (+) 56856 | 0.006902 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.007394 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.013691 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019497 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.027261 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.017544 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024851 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.013739 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013586 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006637 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008315 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.007228 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012110 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.010065 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017296 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.020574 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.024095 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.012959 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.015418 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.020581 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021971 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.011180 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.011935 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.011197 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011844 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.007413 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.007592 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007910 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.008336 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010323 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.013965 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.010329 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.013634 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.006853 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007723 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.007499 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.008008 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.010663 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.011697 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.008964 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.009560 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.015251 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.016368 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.007251 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.007906 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.007711 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.008065 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.011359 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.012130 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.014169 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.014933 | | 4 1 1 1 | 9 50 2 4 | 25 218 | (+) 65783 | -0.007021 | | 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | 0.007430 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.012111 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017297 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.024097 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.015419 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021971 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.011935 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011845 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.007822 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.008516 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006650 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007120 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007911 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.008337 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007723 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.006811 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.007498 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.008007 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.010662 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.011696 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.008963 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.009560 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.015250 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.016368 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.007251 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.007905 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.007711 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.008064 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.011359 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012129 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.014168 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.014931 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009427 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.009090 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.012307 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009493 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011475 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.012106 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006790 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | 0.007211 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007822 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.006633 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (+) 65722 | 0.006903 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.007394 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.007593 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.013693 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019499 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.027263 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.017545 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024852 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.013740 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013587 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.010065 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009427 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.012308 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.009494 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.012106 | | 2 1 3 1 | 10 35 1 3 | 105 147 | (+) 56917 | -0.007021 | | 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | 0.007430 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.007822 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.008516 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006650 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007119 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.006811 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006638 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008316 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.007229 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006790 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010324 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.013965 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.010330 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.013634 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.006853 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.020575 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.009091 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.012959 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.020582 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011475 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.007414 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.011180 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.011198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.197233 Printed all double excitations greater than 0.006631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1186 % Double Excitation Contribution (+/-): 0.8448 % / 2.0365 % ||T1||/||T2|| : 5.8057 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 | | -0.585723 | | 2 3 | 2 1 | 97 | | 0.334071 | | 3 2 | 1 1 | 65 | | 0.585841 | | 3 2 | 2 1 | 66 | | -0.334147 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | 0.007345 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007969 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (+) 56856 | 0.007028 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.007531 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.015854 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.020886 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.028192 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.018143 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.025401 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.014019 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013860 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008473 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.007367 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012627 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.010602 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017915 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.021443 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.024732 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.013476 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.015783 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.021293 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.022326 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.011434 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.012137 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.011483 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.012024 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.007619 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.007685 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007766 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.008180 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.008760 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011508 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.014224 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.010522 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.013480 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007605 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.007657 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.008169 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.010881 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.011944 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.009145 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.009744 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.015559 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.016692 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.007389 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.008062 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | 0.007853 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.008210 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011572 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012356 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.014435 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.015212 | | 4 1 1 1 | 9 50 2 4 | 25 218 | (+) 65783 | 0.007148 | | 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | -0.007565 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.012625 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017912 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.024727 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.015780 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.022321 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.012135 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.012021 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.007687 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.008356 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006991 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.007764 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.008178 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007603 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.006949 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.007659 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.008171 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.010883 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.011946 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.009147 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.009747 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.015562 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.016696 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.007391 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.008063 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.007855 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.008212 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.011574 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.012359 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.014437 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.015215 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009768 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.009268 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.012243 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009605 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011648 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.011787 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.007343 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.007968 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (+) 65722 | -0.007027 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.007530 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.007684 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.015852 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.020882 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.028186 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.018139 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.025396 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.014016 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013857 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.010600 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.009766 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.012239 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.009603 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.011784 | | 2 1 3 1 | 10 35 1 3 | 105 147 | (+) 56917 | -0.007149 | | 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | 0.007567 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.007688 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.008357 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006993 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.006948 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008472 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.007365 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.008760 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.011506 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.014220 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.010520 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013478 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.021438 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.009265 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.013473 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.021289 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011646 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.007618 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.011432 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.011481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.197098 Printed all double excitations greater than 0.006790 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8928 % Double Excitation Contribution (+/-): 0.9794 % / 2.1278 % ||T1||/||T2|| : 5.5842 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 | | 0.367490 | | 2 3 | 2 1 | 97 | | 0.556536 | | 3 2 | 1 1 | 65 | | 0.367699 | | 3 2 | 2 1 | 66 | | 0.556892 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009917 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.014751 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.019858 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.011704 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.017124 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.010041 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009100 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008680 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.022567 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.012917 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.016534 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.017565 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.011769 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.009958 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.013969 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.015095 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.008254 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.008897 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007179 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.007916 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.013631 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.014401 | | 4 1 1 1 | 13 38 1 3 | 13 150 | (-) 57203 | 0.007248 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.014851 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017952 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.025968 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.016906 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023773 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.012882 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.013137 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.008072 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.008254 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.009007 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.010990 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.011731 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007451 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.007967 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009605 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010138 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008677 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.012909 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.017553 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.009952 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.015090 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.008892 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.007911 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | 0.007633 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.009960 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.010869 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.008576 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.009336 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.014395 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.015546 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.007513 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.007681 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.008094 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.011095 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.011918 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.013622 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.014391 | | 4 1 1 1 | 11 52 4 4 | 59 220 | (-) 66069 | 0.007243 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.013129 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.008066 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.008259 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.009013 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.010994 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.011735 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007456 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.007971 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009613 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010146 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | -0.007475 | | 3 1 2 1 | 14 37 1 3 | 78 149 | (-) 57142 | -0.007105 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.013327 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015925 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.020665 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.022873 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.009677 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.015075 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.019581 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.021014 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.010287 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.011120 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.010812 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.011524 | | 3 1 2 1 | 22 38 1 3 | 86 150 | (+) 57276 | -0.007284 | | 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | 0.007376 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009912 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.014742 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.019845 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.011698 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.017118 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.010034 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.009094 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.022553 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.013320 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015915 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.022858 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.015064 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.021000 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.011112 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | 0.007638 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.009967 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.010877 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.008582 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.009342 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.014405 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.015557 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.007519 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.007686 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008100 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.011103 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.011926 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | -0.007470 | | 2 1 3 1 | 29 51 1 4 | 124 219 | (-) 66008 | -0.007100 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.011517 | | 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | 0.007371 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.014843 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017940 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.025951 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.016894 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023756 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.012873 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.016524 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.020649 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.011763 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.009668 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.013963 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.019567 | | 4 2 1 2 | 10 26 2 1 | 26 250 | (+) 69816 | 0.007278 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.008248 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.010281 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007174 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.010805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.196868 Printed all double excitations greater than 0.007051 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 : -107.3652774871382718 Iter. 1: Coupled cluster CCSD energy : -107.3556213421925776 Iter. 2: Coupled cluster CCSD energy : -107.3594693791459207 Iter. 3: Coupled cluster CCSD energy : -107.3614860905338588 Iter. 4: Coupled cluster CCSD energy : -107.3613201623679885 Iter. 5: Coupled cluster CCSD energy : -107.3612550874677396 Iter. 6: Coupled cluster CCSD energy : -107.3612397443322095 Iter. 7: Coupled cluster CCSD energy : -107.3612316649004441 Iter. 8: Coupled cluster CCSD energy : -107.3612280129626129 Iter. 9: Coupled cluster CCSD energy : -107.3612284467960620 Iter. 10: Coupled cluster CCSD energy : -107.3612284478306691 CCSD energy converged to within 0.10D-07 is -107.361228447831 Final 2-norm of the CC vector function: 9.76718970D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9891083971 Total RSTAR energy: -107.3652774871 Total CCSD energy: -107.3612284478 +--------------------------------------------+ ! 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 0.2698066435 7.3418122376 2 0.3177225565 8.6456705572 3 0.3336693735 9.0796055224 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.091421804369432 @@ 1 2 -107.043505891326106 @@ 1 3 -107.027559074293848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3713 % Double Excitation Contribution : 4.6287 % ||T1||/||T2|| : 4.5392 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 | | 0.806119 | | 1 1 | 2 4 | 170 | | 0.299293 | | 1 1 | 3 4 | 171 | | -0.370970 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | 0.044826 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.046424 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.046424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.195317 Printed all double excitations greater than 0.043029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2619 % Double Excitation Contribution : 4.7381 % ||T1||/||T2|| : 4.4839 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 | | -0.536868 | | 2 2 | 2 1 | 226 | | 0.369708 | | 3 3 | 1 1 | 256 | | 0.536868 | | 3 3 | 2 1 | 257 | | -0.369708 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.009564 | | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.009105 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.012271 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | 0.010506 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | -0.011691 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.008888 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.012518 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | -0.011205 | | 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.020743 | | 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | -0.013614 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | 0.009876 | | 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | 0.010719 | | 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | -0.008893 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.016829 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | 0.012044 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | -0.021687 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.014802 | | 2 1 2 1 | 1 29 1 4 | 225 197 | 25397 | 0.011280 | | 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | -0.009564 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.009105 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | 0.012271 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.010506 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | 0.011691 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.008888 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.012518 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.011205 | | 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | -0.020743 | | 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.013614 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.009876 | | 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | -0.010719 | | 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | 0.008893 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.016829 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.012044 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.021687 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.014802 | | 3 1 3 1 | 1 29 1 4 | 256 197 | 32837 | -0.011280 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | 0.015335 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.033577 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.039072 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | -0.027584 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.040150 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.022264 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | 0.024079 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | -0.012191 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.015723 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.013313 | | 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | -0.009826 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | 0.016401 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | 0.030339 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.023841 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.028637 | | 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.013714 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.017088 | | 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | -0.011210 | | 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | 0.010996 | | 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | 0.015037 | | 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | 0.014953 | | 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | 0.011296 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.009865 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.023520 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | -0.015787 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.029375 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.017024 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | 0.017783 | | 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | -0.008996 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.012024 | | 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | 0.010061 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.009865 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | 0.012781 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.009073 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.019398 | | 3 2 3 2 | 9 2 1 1 | 264 226 | 34942 | -0.010118 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.012199 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.023520 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.012781 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.015787 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.009073 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.029375 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.019398 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | -0.017024 | | 3 2 3 2 | 2 9 1 1 | 257 233 | 33129 | 0.010118 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.017783 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.012199 | | 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.008996 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.012024 | | 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | -0.010061 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.015335 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.033577 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.039072 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.027584 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.040150 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | -0.022264 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.024079 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.012191 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.015723 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.013313 | | 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | 0.009826 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.016401 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.030339 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.023841 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.028637 | | 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.013714 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.017088 | | 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | 0.011210 | | 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | -0.010996 | | 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | -0.015037 | | 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | -0.014953 | | 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | -0.011296 | | 1 2 2 1 | 28 1 1 3 | 152 63 | 52580 | 0.010449 | | 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | -0.010512 | | 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | 0.010512 | | 1 3 3 1 | 28 1 1 3 | 168 63 | 74438 | 0.010449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.195204 Printed all double excitations greater than 0.008707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1256 % Double Excitation Contribution : 4.8744 % ||T1||/||T2|| : 4.4176 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 | | 0.596818 | | 2 2 | 2 1 | 226 | | -0.312708 | | 3 3 | 1 1 | 256 | | 0.596818 | | 3 3 | 2 1 | 257 | | -0.312708 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | -0.010416 | | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | 0.010036 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | 0.013440 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.011535 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.012902 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.009063 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.012813 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.011845 | | 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | -0.022274 | | 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | 0.010235 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.010736 | | 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | -0.011387 | | 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | 0.009996 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | 0.018225 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | -0.009477 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.023754 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.011895 | | 2 1 2 1 | 1 29 1 4 | 225 197 | 25397 | -0.012464 | | 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | -0.010416 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.010036 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | 0.013440 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.011535 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | 0.012902 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.009063 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.012813 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.011845 | | 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | -0.022274 | | 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.010235 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.010736 | | 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | -0.011387 | | 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | 0.009996 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.018225 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.009477 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.023754 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.011895 | | 3 1 3 1 | 1 29 1 4 | 256 197 | 32837 | -0.012464 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.016922 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.034112 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.040298 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.028113 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.042876 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.024613 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.026172 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.013350 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.017212 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.014921 | | 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | 0.010995 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.013691 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.022876 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.018073 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.022075 | | 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | 0.011158 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.013647 | | 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.009129 | | 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.027410 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.027289 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.031818 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.021913 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.032991 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.018934 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.019617 | | 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | 0.009861 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.013079 | | 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | -0.011240 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.027289 | | 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.021739 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.017436 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.014069 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.016509 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | 0.010022 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.031818 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.017436 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.021913 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.014069 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.032991 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.016509 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | -0.018934 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.019617 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.010022 | | 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | 0.009861 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.013079 | | 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | -0.011240 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.016922 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.034112 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.040298 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.028113 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.042876 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | -0.024613 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.026172 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.013350 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.017212 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.014921 | | 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | 0.010995 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.013691 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.022876 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.018073 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.022075 | | 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.011158 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.013647 | | 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | 0.009129 | | 1 2 2 1 | 28 1 1 3 | 152 63 | 52580 | -0.011571 | | 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.011571 | | 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | 0.011571 | | 1 3 3 1 | 28 1 1 3 | 168 63 | 74438 | 0.011571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.195065 Printed all double excitations greater than 0.008831 -------------------------- 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 0.2675772030 7.2811460768 2 0.3085301187 8.3955315998 3 0.3143774319 8.5546450872 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.093651244826887 @@ 1 2 -107.052698329148697 @@ 1 3 -107.046851015899975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3575 % Double Excitation Contribution (+/-): 0.4887 % / 1.1538 % ||T1||/||T2|| : 7.7384 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 | | 0.806242 | | 1 1 | 2 4 | 170 | | 0.308398 | | 1 1 | 3 4 | 171 | | -0.375639 | | 1 1 | 6 4 | 174 | | 0.198599 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 4 3 | 181 113 | (+) 16403 | -0.005687 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.006342 | | 1 1 1 1 | 24 1 4 3 | 192 113 | (+) 18449 | -0.005387 | | 1 1 1 1 | 30 1 4 3 | 198 113 | (-) 19616 | -0.006217 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.007219 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.006934 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | -0.010010 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.007500 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.010174 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.007208 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.005861 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.007507 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.011663 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.010434 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.005575 | | 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | -0.019241 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.009903 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | -0.011103 | | 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | 0.006881 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.016759 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.022356 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.007484 | | 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.011867 | | 1 1 1 1 | 33 1 4 4 | 201 169 | (-) 20269 | -0.006656 | | 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.007392 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.006244 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.008492 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.005339 | | 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.008600 | | 1 1 1 1 | 14 3 4 4 | 182 171 | (-) 16642 | 0.005784 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.008077 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.010470 | | 1 1 1 1 | 29 3 4 4 | 197 171 | (-) 19477 | 0.005781 | | 1 1 1 1 | 18 6 4 4 | 186 174 | (-) 17379 | 0.005533 | | 2 1 2 1 | 17 1 1 3 | 241 113 | (-) 29033 | -0.005795 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.007768 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.009205 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.011738 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.014000 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.016973 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.020057 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.012403 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.014720 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.019125 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.023275 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | -0.009822 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | -0.011786 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.011483 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.013729 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.005806 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.006782 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.008173 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.010585 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.005844 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.006345 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.005734 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.007696 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.005271 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.006024 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.007696 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.005446 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.007050 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.008953 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | -0.005241 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.005618 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.006699 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.007642 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.009064 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.006264 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.007412 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.008860 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.010801 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.005477 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.006519 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.005673 | | 3 1 3 1 | 17 1 1 3 | 272 113 | (-) 36969 | -0.005795 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.007768 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.009205 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.011738 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.014000 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.016973 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.020057 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.012403 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.014720 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.019125 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.023275 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | -0.009822 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | -0.011786 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.011483 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.013729 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.005806 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.006782 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.008173 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.010585 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.005844 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.006345 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.005734 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.007696 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.005271 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.006024 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.007696 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.005446 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.007050 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.008953 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | -0.005241 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.005618 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.006699 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.007642 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.009064 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.006264 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.007412 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.008860 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.010801 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.005477 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.006519 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.005673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.005126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6049 % Double Excitation Contribution (+/-): 0.4985 % / 0.8967 % ||T1||/||T2|| : 8.4070 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 | | 0.509830 | | 2 2 | 2 1 | 226 | | -0.386014 | | 2 2 | 3 1 | 227 | | -0.212616 | | 3 3 | 1 1 | 256 | | 0.509830 | | 3 3 | 2 1 | 257 | | -0.386014 | | 3 3 | 3 1 | 258 | | -0.212616 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.005724 | | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.004894 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | -0.005505 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.005233 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.005712 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.004839 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.005275 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.008546 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.009761 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.006159 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.007022 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.005079 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.006856 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.007958 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.005501 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006235 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.008824 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.010268 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.006704 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.007702 | | 2 1 2 1 | 1 29 1 4 | 225 197 | (-) 25397 | 0.005368 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.005724 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.004894 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | -0.005505 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.005233 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.005712 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.004839 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.005275 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.008546 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.009761 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.006159 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.007022 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.005079 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.006856 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.007958 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.005501 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.006235 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.008824 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.010268 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.006704 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.007702 | | 3 1 3 1 | 1 29 1 4 | 256 197 | (-) 32837 | 0.005368 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.005347 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.013267 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.009118 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.017550 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.010387 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.011028 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.005686 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007408 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.006293 | | 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | 0.004746 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.007701 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.005553 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.012568 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.006997 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008221 | | 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | 0.005806 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.005562 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.010325 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.011479 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.013106 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.010601 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.009088 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.007170 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.012601 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.013623 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.006828 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.007974 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.007132 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.008333 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | -0.004729 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.005666 | | 3 2 3 2 | 17 1 1 1 | 272 225 | (-) 37081 | -0.004744 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.011479 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.011898 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.010989 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.006113 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.008747 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.009875 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.009705 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.005194 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.005594 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006208 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.013106 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.010601 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.010989 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.006113 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.008771 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.005730 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.005916 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.009088 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.007170 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.008747 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.005730 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.005834 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.012601 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.013623 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.009875 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.009705 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.005916 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.006828 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.007974 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.005194 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.007132 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.008333 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.005594 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.006208 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | -0.004729 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | 0.005666 | | 3 2 3 2 | 1 17 1 1 | 256 241 | (-) 32881 | 0.004744 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.005347 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.013267 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.009118 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.017550 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.010387 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.011028 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.005686 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007408 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006293 | | 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | 0.004746 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.007701 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.005553 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.012568 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.006997 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.008221 | | 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | 0.005806 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.005562 | | 1 2 2 1 | 28 1 1 3 | 152 63 | (-) 52580 | -0.004985 | | 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | 0.004985 | | 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.004985 | | 1 3 3 1 | 28 1 1 3 | 168 63 | (-) 74438 | 0.004985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.198600 Printed all double excitations greater than 0.004725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5145 % Double Excitation Contribution (+/-): 0.3439 % / 1.1416 % ||T1||/||T2|| : 8.1436 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 | | 0.531809 | | 2 2 | 2 1 | 226 | | -0.381413 | | 3 3 | 1 1 | 256 | | -0.531809 | | 3 3 | 2 1 | 257 | | 0.381413 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.006079 | | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.005205 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | -0.005795 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.005293 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.006215 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.005586 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.008699 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.010312 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.005797 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.007099 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.004902 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.005346 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.007019 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.008370 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.005249 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006269 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.009066 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.010777 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.006427 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.007700 | | 2 1 2 1 | 1 29 1 4 | 225 197 | (-) 25397 | 0.005606 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.006079 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | -0.005205 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | 0.005795 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.005293 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.006215 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.005586 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.008699 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.010312 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.005797 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.007099 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.004902 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.005346 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.007019 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.008370 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.005249 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.006269 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.009066 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.010777 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.006427 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.007700 | | 3 1 3 1 | 1 29 1 4 | 256 197 | (-) 32837 | -0.005606 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.005873 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.014270 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.009751 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.018547 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.010911 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.011582 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.005961 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007757 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.006589 | | 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | 0.004946 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.008016 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.005705 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.012708 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.006977 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008228 | | 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | 0.005785 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.005235 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.012354 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.013580 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.009905 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.015616 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.006593 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.010925 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.012237 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.015537 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.006977 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.008529 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.007232 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.009048 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | -0.004968 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.005975 | | 3 2 3 2 | 17 1 1 1 | 272 225 | (-) 37081 | -0.004976 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.013580 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.013612 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.005501 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.012477 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.009926 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.008405 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.011507 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.005351 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.005206 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006692 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.009905 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.015616 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.005501 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.012477 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.009381 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | -0.006272 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.006319 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.006593 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.010925 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.009926 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | -0.006272 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | -0.006356 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.012237 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.015537 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.008405 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.011507 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.006319 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.006977 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.008529 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | 0.005351 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.007232 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.009048 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.005206 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.006692 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | 0.004968 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.005975 | | 3 2 3 2 | 1 17 1 1 | 256 241 | (-) 32881 | -0.004976 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.005873 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.014270 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.009751 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.018547 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.010911 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.011582 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | -0.005961 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007757 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | 0.006589 | | 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | -0.004946 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.008016 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.005705 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.012708 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.006977 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008228 | | 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | -0.005785 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.005235 | | 1 2 2 1 | 28 1 1 3 | 152 63 | (-) 52580 | -0.005206 | | 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | 0.005145 | | 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | -0.005145 | | 1 3 3 1 | 28 1 1 3 | 168 63 | (-) 74438 | -0.005206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9308 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.004875 ******************************************************************************* -------------------------- 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 0.2562603085 6.9731977121 2 0.3328191541 9.0564698742 3 0.3366343759 9.1602873406 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.104968139340642 @@ 2 2 -107.028409293746307 @@ 2 3 -107.024594071940214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1629 % Double Excitation Contribution : 4.8371 % ||T1||/||T2|| : 4.4355 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 | | 0.808691 | | 1 2 | 2 1 | 126 | | 0.299402 | | 1 2 | 3 1 | 127 | | -0.363546 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.051173 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.058727 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.045649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.195103 Printed all double excitations greater than 0.043987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4116 % Double Excitation Contribution : 4.5884 % ||T1||/||T2|| : 4.5601 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 | | 0.749762 | | 2 1 | 2 4 | 95 | | -0.527283 | | 2 1 | 3 4 | 96 | | -0.238368 | | 2 1 | 4 4 | 97 | | -0.198509 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.042875 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | 0.043792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.195358 Printed all double excitations greater than 0.042841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3119 % Double Excitation Contribution : 4.6881 % ||T1||/||T2|| : 4.5090 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 | | -0.208081 | | 1 2 | 2 1 | 126 | | 0.751263 | | 1 2 | 3 1 | 127 | | 0.343481 | | 1 2 | 4 1 | 128 | | -0.333771 | | 1 2 | 7 1 | 131 | | 0.285750 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.049174 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | 0.054543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.195256 Printed all double excitations greater than 0.043304 ******************************************************************************* -------------------------- 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 0.2537122629 6.9038618647 2 0.3304636397 8.9923730684 3 0.3331005280 9.0641264484 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.107516184925686 @@ 2 2 -107.030764808091448 @@ 2 3 -107.028127919815063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4024 % Double Excitation Contribution (+/-): 0.4057 % / 1.1919 % ||T1||/||T2|| : 7.8481 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 | | 0.808220 | | 1 2 | 2 1 | 126 | | 0.319999 | | 1 2 | 3 1 | 127 | | -0.363889 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.028941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4383 % Double Excitation Contribution (+/-): 0.4360 % / 1.1257 % ||T1||/||T2|| : 7.9393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.749289 | | 2 1 | 2 4 | 95 | | -0.545254 | | 2 1 | 3 4 | 96 | | -0.254745 | | 2 1 | 4 4 | 97 | | -0.215590 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | 0.005656 | | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.006862 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.006348 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | 0.005400 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.009446 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.005790 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.006694 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | 0.005018 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.009434 | | 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.006664 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.005678 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.007755 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.011023 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.009354 | | 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.005047 | | 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.018324 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.009368 | | 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.009475 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.007452 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.008565 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.010984 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.012663 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.016225 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.018857 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.011040 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.012856 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.017812 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.021475 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.009838 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.011553 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.010435 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.012444 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.005218 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.006086 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007306 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.009470 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005632 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.006024 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005112 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.006912 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.005457 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.007345 | | 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.007102 | | 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.012832 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.006389 | | 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.007671 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011305 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.014907 | | 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.005183 | | 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007936 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.008822 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.008154 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.013089 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.005638 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.010117 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.012396 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.015694 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | 0.005947 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.007227 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.007688 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009250 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | 0.005844 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007214 | | 2 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.005054 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.005333 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.006226 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.008211 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.009545 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.011297 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.013324 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.008744 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.010124 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.012800 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.015504 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.006027 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.007317 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.007674 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009133 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | 0.005567 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007090 | | 2 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.005045 | | 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.006033 | | 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.006623 | | 2 1 1 1 | 6 30 1 3 | 6 142 | (-) 27642 | 0.005723 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.005919 | | 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.005828 | | 1 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | 0.005282 | | 1 1 2 1 | 44 36 1 2 | 168 92 | (-) 18004 | 0.005283 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.007114 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.015185 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.020613 | | 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.006249 | | 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.010624 | | 1 1 2 1 | 19 25 1 3 | 143 137 | (-) 26799 | 0.006112 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.007721 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.005690 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.012178 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.014120 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.018784 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.009223 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.012783 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.017604 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.021643 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.009805 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.011556 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.010465 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.012507 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | 0.005272 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.006110 | | 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | 0.006640 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.005025 | | 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | 0.006744 | | 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | 0.005665 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.007107 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.007484 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.009553 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | -0.005675 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.006021 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | 0.005215 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | -0.006922 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | -0.005002 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.006172 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | -0.005608 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.006974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.004999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4510 % Double Excitation Contribution (+/-): 0.3905 % / 1.1585 % ||T1||/||T2|| : 7.9723 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 | | -0.255844 | | 1 2 | 2 1 | 126 | | 0.735581 | | 1 2 | 3 1 | 127 | | 0.339638 | | 1 2 | 4 1 | 128 | | -0.357416 | | 1 2 | 7 1 | 131 | | 0.316675 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.025915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024892 ******************************************************************************* -------------------------- 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 0.2562603085 6.9731977121 2 0.3328191541 9.0564698742 3 0.3366343759 9.1602873406 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.104968139340642 @@ 3 2 -107.028409293746293 @@ 3 3 -107.024594071940214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1629 % Double Excitation Contribution : 4.8371 % ||T1||/||T2|| : 4.4355 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 | | 0.808691 | | 1 3 | 2 1 | 142 | | 0.299402 | | 1 3 | 3 1 | 143 | | -0.363546 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.045649 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.051173 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.058727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.195103 Printed all double excitations greater than 0.043987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4116 % Double Excitation Contribution : 4.5884 % ||T1||/||T2|| : 4.5601 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 | | 0.749762 | | 3 1 | 2 4 | 95 | | -0.527283 | | 3 1 | 3 4 | 96 | | -0.238368 | | 3 1 | 4 4 | 97 | | -0.198509 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.043792 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | 0.042875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.195358 Printed all double excitations greater than 0.042841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3119 % Double Excitation Contribution : 4.6881 % ||T1||/||T2|| : 4.5090 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 | | -0.208081 | | 1 3 | 2 1 | 142 | | 0.751263 | | 1 3 | 3 1 | 143 | | 0.343481 | | 1 3 | 4 1 | 144 | | -0.333771 | | 1 3 | 7 1 | 147 | | 0.285750 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.049174 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | 0.054543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.195256 Printed all double excitations greater than 0.043304 ******************************************************************************* -------------------------- 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 0.2537122629 6.9038618647 2 0.3304636397 8.9923730684 3 0.3331005280 9.0641264484 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.107516184925686 @@ 3 2 -107.030764808091448 @@ 3 3 -107.028127919815063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4024 % Double Excitation Contribution (+/-): 0.4057 % / 1.1919 % ||T1||/||T2|| : 7.8481 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 | | 0.808220 | | 1 3 | 2 1 | 142 | | 0.319999 | | 1 3 | 3 1 | 143 | | -0.363889 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.028941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4383 % Double Excitation Contribution (+/-): 0.4360 % / 1.1257 % ||T1||/||T2|| : 7.9393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.749289 | | 3 1 | 2 4 | 95 | | -0.545254 | | 3 1 | 3 4 | 96 | | -0.254745 | | 3 1 | 4 4 | 97 | | -0.215590 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | 0.005656 | | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.006862 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.006348 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | 0.005400 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.009446 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.005790 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.006694 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | 0.005018 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.009434 | | 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.006664 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.005678 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.007755 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.011023 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.009354 | | 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.005047 | | 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.018324 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.009368 | | 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.009475 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.007721 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.005690 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.012178 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.014120 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.018784 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.009223 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.012783 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.017604 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.021643 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.009805 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.011556 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.010465 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.012507 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.005272 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.006110 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.007484 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.009553 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005675 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.006021 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005215 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.006922 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.005457 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.007345 | | 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.007102 | | 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.012832 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.006389 | | 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.007671 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011305 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.014907 | | 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.005183 | | 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007936 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.006226 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.009545 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.013324 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.010124 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.015504 | | 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.007317 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.009133 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007090 | | 3 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.005045 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.008822 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.008154 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.013089 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.005638 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.010117 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.012396 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.015694 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.005947 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.007227 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.007688 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.009250 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | 0.005844 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007214 | | 3 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.005054 | | 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.006033 | | 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.006623 | | 3 1 1 1 | 6 30 1 3 | 6 142 | (-) 27642 | 0.005723 | | 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.005828 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.005919 | | 4 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | 0.005283 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.007114 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.015185 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.020613 | | 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | 0.006249 | | 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.010624 | | 1 1 3 1 | 28 36 1 2 | 168 92 | (-) 18004 | 0.005282 | | 1 1 3 1 | 3 25 1 3 | 143 137 | (-) 26799 | 0.006112 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.008565 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.012663 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.018857 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.012856 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.021475 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.011553 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.012444 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.006086 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.009470 | | 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.006024 | | 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | -0.006912 | | 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | 0.006640 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.005025 | | 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | 0.006744 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.006172 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.006974 | | 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | 0.005665 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.007107 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.007452 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.010984 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.016225 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.011040 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.017812 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.009838 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.010435 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | -0.005218 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.007306 | | 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | 0.005632 | | 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | -0.005112 | | 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | 0.005002 | | 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | 0.005608 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.005333 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.008211 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.011297 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.008744 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.012800 | | 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | -0.006027 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.007674 | | 2 2 3 1 | 27 9 1 4 | 122 102 | (+) 68904 | -0.005567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.004999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4510 % Double Excitation Contribution (+/-): 0.3905 % / 1.1585 % ||T1||/||T2|| : 7.9723 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 | | -0.255844 | | 1 3 | 2 1 | 142 | | 0.735581 | | 1 3 | 3 1 | 143 | | 0.339638 | | 1 3 | 4 1 | 144 | | -0.357416 | | 1 3 | 7 1 | 147 | | 0.316675 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.025915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024892 ******************************************************************************* -------------------------- 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 0.3177236614 8.6457006235 2 0.3189980031 8.6803772254 3 0.3912239713 10.6457457955 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.043504786410324 @@ 4 2 -107.042230444701303 @@ 4 3 -106.970004476519307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1241 % Double Excitation Contribution : 4.8759 % ||T1||/||T2|| : 4.4169 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 | | 0.536484 | | 2 3 | 2 1 | 97 | | -0.369435 | | 3 2 | 1 1 | 65 | | 0.536483 | | 3 2 | 2 1 | 66 | | -0.369435 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 3 | 152 63 | 12304 | -0.010504 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010441 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010441 | | 3 1 1 2 | 1 44 3 1 | 63 168 | 32795 | 0.010504 | | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.009558 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.009099 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.012262 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.010499 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.011683 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.016427 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.023553 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.034336 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.023886 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.038696 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.022141 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.023655 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012069 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015549 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013288 | | 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | 0.009837 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.014223 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.019857 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.028211 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.019455 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.030779 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.017119 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.018177 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.009101 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012176 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.010067 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.014791 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.012422 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.017423 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.023574 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.017705 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.026589 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.013727 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016417 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.011022 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.008881 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.012509 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.011197 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.020728 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.009869 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.010711 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.008887 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.016817 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.021671 | | 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | -0.011271 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.014223 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.019857 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.028211 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.019455 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.030779 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.017119 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.018177 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.013604 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.012036 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.014791 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.016417 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011022 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.010232 | | 4 1 1 1 | 11 55 2 4 | 27 223 | 66415 | -0.009072 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.011710 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012198 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.008881 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.012509 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.011197 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.020728 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.009869 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.010711 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | 0.008887 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.016817 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.021671 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011271 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.015355 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.019516 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.015187 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.021412 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.010088 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.012848 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.008850 | | 3 1 2 1 | 12 40 1 3 | 76 152 | 57518 | -0.009072 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.011710 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.012198 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.009558 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.009099 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.012262 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.010499 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.011683 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.009101 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012176 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.010067 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.016427 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.023553 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.034336 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.023887 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.038696 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.022141 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.023655 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.011271 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.015355 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.019516 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.015187 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.021412 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.010089 | | 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | -0.011271 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.013604 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.012035 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.010267 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.010232 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.009358 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.012069 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.015549 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013289 | | 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | 0.009837 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.012848 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.008850 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012422 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.017423 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.023574 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.017705 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.026589 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.013727 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.010267 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.009358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.195063 Printed all double excitations greater than 0.008833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3562 % Double Excitation Contribution : 4.6438 % ||T1||/||T2|| : 4.5315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | -0.538851 | | 2 3 | 2 1 | 97 | | 0.368263 | | 3 2 | 1 1 | 65 | | 0.538851 | | 3 2 | 2 1 | 66 | | -0.368263 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 3 | 152 63 | 12304 | -0.010568 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010568 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.010568 | | 3 1 1 2 | 1 44 3 1 | 63 168 | 32795 | -0.010568 | | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.009576 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.009106 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.012304 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.010530 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.011725 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.014073 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.021981 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.033641 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.023344 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.038532 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.022182 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.023610 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.012056 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015527 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013302 | | 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | 0.009828 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.014073 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.019688 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.028124 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.019391 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.030854 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.017237 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.018255 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.009153 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012256 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.010135 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.014760 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.008637 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.014849 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.022193 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.016743 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.026016 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.013592 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016159 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.010859 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.008915 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.012583 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.011246 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.020829 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.009924 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.010758 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | -0.008939 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.016896 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.021772 | | 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | 0.011326 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.014073 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.019688 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.028124 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.019391 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.030854 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.017237 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.018255 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.013576 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.012015 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.014760 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016159 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.010859 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.009979 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.009650 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.011366 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.008915 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.012583 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.011246 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.020829 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.009924 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.010758 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | 0.008939 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.016896 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.021772 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.010930 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.014849 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.019150 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.014821 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.021251 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.010132 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.012784 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.008874 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.009650 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.011366 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.009576 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.009106 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.012304 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.010530 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.011725 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.009153 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012256 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.010135 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.014073 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.021981 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.033641 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.023344 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.038532 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.022182 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.023610 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.010930 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.014849 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.019150 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.014821 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.021251 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.010132 | | 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | -0.011326 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.013576 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.012015 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.009650 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.009979 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.008861 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.012056 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015527 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013302 | | 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | -0.009828 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.012784 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.008874 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.008637 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.014849 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.022193 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.016743 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.026016 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.013592 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.009650 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.008861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.195301 Printed all double excitations greater than 0.008620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2789 % Double Excitation Contribution : 4.7211 % ||T1||/||T2|| : 4.4924 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 | | 0.412202 | | 2 3 | 2 1 | 97 | | 0.512848 | | 2 3 | 4 1 | 99 | | 0.197809 | | 3 2 | 1 1 | 65 | | 0.412252 | | 3 2 | 2 1 | 66 | | 0.512911 | | 3 2 | 4 1 | 68 | | 0.197834 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 2 1 3 | 152 64 | 12500 | -0.010040 | | 1 2 3 1 | 49 2 1 3 | 189 64 | 12537 | 0.009995 | | 3 1 1 2 | 2 9 3 1 | 64 133 | 25936 | 0.009994 | | 3 1 1 2 | 2 44 3 1 | 64 168 | 32796 | 0.010039 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.009722 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.009201 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.012537 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.015724 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.026420 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.016624 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.029714 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.018528 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.018096 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.009225 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.011709 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.010964 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.010727 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.012090 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.021501 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.012535 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.023257 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.014834 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.013666 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.008944 | | 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | -0.009080 | | 4 1 1 1 | 14 37 4 3 | 62 149 | 57126 | 0.008710 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.020855 | | 4 1 1 1 | 13 38 1 3 | 13 150 | 57203 | -0.011044 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.012958 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.023603 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.032137 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.023638 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.036894 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.020639 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.022763 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011633 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.014998 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012546 | | 4 1 1 1 | 10 38 4 3 | 58 150 | 57248 | 0.009496 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.010119 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.009468 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.009602 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.011431 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.010877 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.016621 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.012598 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.016901 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.010725 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.012088 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.021498 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.012534 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.023254 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.014832 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.013664 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.011536 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.010968 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.019655 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.009219 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.010778 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.016431 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.020852 | | 4 1 1 1 | 11 52 4 4 | 59 220 | 66069 | -0.011043 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.022760 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.011632 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.014996 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012544 | | 4 1 1 1 | 9 53 1 4 | 9 221 | 66145 | 0.009495 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.010879 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.016624 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.012600 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.016903 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.011618 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.010158 | | 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | 0.011158 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.010154 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.020380 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.026078 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.019676 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.029309 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.015702 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.017610 | | 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | 0.008833 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.011805 | | 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.009470 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.009721 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.009200 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.008942 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.012536 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.015722 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.026417 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.016622 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.029710 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.018525 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.018094 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.010153 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.020378 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.026074 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.019673 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.029305 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.015700 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.011538 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.010969 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.019657 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.009220 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.010779 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.016433 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.010711 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.011740 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.010518 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.014013 | | 2 1 3 1 | 23 42 1 3 | 118 154 | 57812 | -0.008942 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.009224 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.011707 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.010963 | | 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | -0.009079 | | 2 1 3 1 | 13 51 1 4 | 108 219 | 65992 | 0.008709 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | 0.011617 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.010157 | | 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | 0.011157 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.017607 | | 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | 0.008832 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.011804 | | 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.009469 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.012956 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.023601 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.032133 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.023635 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.036890 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.020637 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.010118 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.009467 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.009601 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.011430 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.010710 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.011739 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.010517 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.014011 | | 3 2 2 2 | 5 1 1 1 | 69 225 | 66709 | -0.008941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.195222 Printed all double excitations greater than 0.008691 ******************************************************************************* -------------------------- 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 0.3143765488 8.5546210563 2 0.3185623774 8.6685232474 3 0.3902671442 10.6197092044 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.046851899019401 @@ 4 2 -107.042666070389913 @@ 4 3 -106.970961303664808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5145 % Double Excitation Contribution (+/-): 0.3439 % / 1.1416 % ||T1||/||T2|| : 8.1435 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 | | 0.531800 | | 2 3 | 2 1 | 97 | | -0.381421 | | 3 2 | 1 1 | 65 | | 0.531802 | | 3 2 | 2 1 | 66 | | -0.381422 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 3 | 152 63 | (-) 12304 | 0.005144 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.005205 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005205 | | 3 1 1 2 | 1 44 3 1 | 63 168 | (-) 32795 | 0.005144 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.006079 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.005205 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.005795 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.006865 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.010738 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.016511 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.011471 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.019021 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.010968 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011682 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.005974 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007708 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006584 | | 4 1 1 1 | 8 36 2 3 | 24 148 | (-) 56962 | -0.004894 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.005487 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008713 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.009905 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.013377 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.006593 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.009204 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.012238 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.015061 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.006977 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.008470 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007232 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008947 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.004968 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006021 | | 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.004981 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.006426 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007700 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.007492 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.011379 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.008514 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.013475 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.007111 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008396 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.005693 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.005293 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.006215 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.005586 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.008699 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.010312 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.004902 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.005346 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007019 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008371 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009066 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010777 | | 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | 0.005606 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.005487 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.008713 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.013377 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.009204 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.015061 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.008470 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008947 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.005797 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.007100 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.005248 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.006269 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.006426 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007700 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008396 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.005693 | | 4 1 1 1 | 1 55 1 4 | 1 223 | (-) 66389 | 0.005162 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.005239 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006392 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.005293 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.006215 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.005586 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.008699 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.010312 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.004902 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.005346 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007019 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008371 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009066 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010777 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006119 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.005501 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.009115 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.007119 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.008404 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.010743 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.005220 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.005206 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006526 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.005239 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006392 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.006079 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.005205 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.005795 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006021 | | 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | 0.004981 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.006865 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.010738 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.016511 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.011471 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.019021 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.010968 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011682 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.006119 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.009115 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.007119 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.010743 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.005220 | | 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | 0.005606 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.005797 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.007100 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.005248 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006269 | | 2 1 3 1 | 17 40 1 3 | 112 152 | (-) 57554 | 0.005162 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.005974 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007708 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006584 | | 2 1 3 1 | 6 50 1 4 | 101 218 | (-) 65859 | -0.004894 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006526 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.007492 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.011379 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.008514 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.013475 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.007111 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.009905 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.005501 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.006593 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.012238 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008404 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.004968 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.006977 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007232 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.005206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9307 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.004875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4387 % Double Excitation Contribution (+/-): 0.3566 % / 1.2046 % ||T1||/||T2|| : 7.9404 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 | | -0.546218 | | 2 3 | 2 1 | 97 | | 0.374609 | | 3 2 | 1 1 | 65 | | 0.546215 | | 3 2 | 2 1 | 66 | | -0.374608 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 3 | 152 63 | (-) 12304 | 0.005310 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.005310 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | -0.005310 | | 3 1 1 2 | 1 44 3 1 | 63 168 | (-) 32795 | -0.005310 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.006240 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.005345 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.005943 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008276 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.011882 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.017399 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.012102 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.019685 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.011295 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012053 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006157 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.007940 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006781 | | 4 1 1 1 | 8 36 2 3 | 24 148 | (-) 56962 | -0.005035 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.005732 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.009076 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.010495 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.013844 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.006985 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.009510 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.012884 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.015465 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.007248 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.008671 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007560 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009160 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | -0.005220 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.006143 | | 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.005096 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.006273 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007517 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006163 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.008636 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.011830 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.008832 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.013453 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.007002 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008325 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.005629 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.005416 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.006376 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.005716 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.008915 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.010567 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.005031 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.005461 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.007181 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008570 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009285 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.011039 | | 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | -0.005741 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.005732 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.009077 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.013844 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.009510 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.015465 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.008671 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009160 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.005657 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.006931 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.005121 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006126 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.006273 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.007517 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008325 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.005629 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.005755 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.006181 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.005416 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.006376 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.005716 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.008915 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.010567 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.005031 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.005461 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007181 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008570 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009285 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.011039 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006236 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.005659 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.009083 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.007167 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.008630 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.010561 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.005047 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.005300 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006391 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.005755 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006181 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.006240 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.005345 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.005943 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006143 | | 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | -0.005096 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.008276 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.011882 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.017399 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.012102 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.019685 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.011295 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012053 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.006236 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.009083 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.007167 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.010561 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.005047 | | 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | 0.005741 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.005657 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.006931 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.005121 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006126 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.006157 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007940 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006781 | | 2 1 3 1 | 6 50 1 4 | 101 218 | (-) 65859 | 0.005035 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006391 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006163 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.008636 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.011831 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.008832 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013453 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.007002 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.010495 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.005660 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.006986 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.012884 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.008630 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.005220 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.007248 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007560 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.005300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.198433 Printed all double excitations greater than 0.004998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4127 % Double Excitation Contribution (+/-): 0.3996 % / 1.1877 % ||T1||/||T2|| : 7.8740 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 | | 0.435953 | | 2 3 | 2 1 | 97 | | 0.505123 | | 2 3 | 4 1 | 99 | | 0.202452 | | 3 2 | 1 1 | 65 | | 0.435843 | | 3 2 | 2 1 | 66 | | 0.504973 | | 3 2 | 4 1 | 68 | | 0.202400 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.005129 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.005642 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.009579 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.014006 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.009365 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.015815 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.009734 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.009613 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.006201 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.005783 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011396 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.007952 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.010170 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.011413 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.007877 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.007326 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.010697 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.012431 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.006612 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.007772 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.005992 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.007289 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.008603 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.010297 | | 4 1 1 1 | 13 38 1 3 | 13 150 | (-) 57203 | 0.005452 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007854 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.009720 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.015731 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.010785 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.017981 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.010203 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.011116 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.005703 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007369 | | 4 1 1 1 | 9 38 4 3 | 57 150 | (-) 57247 | 0.006166 | | 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.005604 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.005711 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.007549 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.008756 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.005581 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.006658 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.007537 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.008917 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.007954 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.011415 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.007327 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.012434 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.007774 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.007291 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.005703 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.005430 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.008095 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.009719 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.005330 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.006761 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.008119 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.008606 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.010300 | | 4 1 1 1 | 11 52 4 4 | 59 220 | (-) 66069 | 0.005453 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.011119 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.005704 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007371 | | 4 1 1 1 | 8 53 1 4 | 8 221 | (-) 66144 | 0.006168 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.005709 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.007548 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.008753 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.005580 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.006656 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.007535 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.008915 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | -0.005727 | | 3 1 2 1 | 14 37 1 3 | 78 149 | (-) 57142 | -0.005497 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.006881 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.007700 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.010428 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.012750 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.008687 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011487 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.014222 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.006367 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.007786 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006856 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.008571 | | 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | 0.005785 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.005130 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.005643 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.009582 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.014009 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.009367 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.015819 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.009736 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.009615 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011399 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.006883 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.007702 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.012754 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.008690 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014226 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.007788 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.005702 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.005428 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.008092 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.009716 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.005328 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.006759 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008116 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.005888 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.006949 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.006203 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.005784 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | -0.005729 | | 2 1 3 1 | 29 51 1 4 | 124 219 | (-) 66008 | -0.005499 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.008574 | | 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | 0.005786 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007856 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.009724 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.015735 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.010788 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017986 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.010206 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.010173 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.010432 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.007879 | | 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.005606 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.005890 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.010700 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011491 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.006950 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.006614 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.006369 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.005993 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198406 Printed all double excitations greater than 0.005040 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 : -107.3612284478306691 Iter. 1: Coupled cluster CC3 energy : -107.3724767174343953 Iter. 2: Coupled cluster CC3 energy : -107.3718528328727899 Iter. 3: Coupled cluster CC3 energy : -107.3719638871850321 Iter. 4: Coupled cluster CC3 energy : -107.3720466174964230 Iter. 5: Coupled cluster CC3 energy : -107.3720542093246735 Iter. 6: Coupled cluster CC3 energy : -107.3720460227146418 Iter. 7: Coupled cluster CC3 energy : -107.3720466451318316 Iter. 8: Coupled cluster CC3 energy : -107.3720473999861014 Iter. 9: Coupled cluster CC3 energy : -107.3720471501757885 Iter. 10: Coupled cluster CC3 energy : -107.3720472254097018 Iter. 11: Coupled cluster CC3 energy : -107.3720472412584144 Iter. 12: Coupled cluster CC3 energy : -107.3720472142316993 Iter. 13: Coupled cluster CC3 energy : -107.3720472150433096 CC3 energy converged to within 0.10D-07 is -107.372047215043 Final 2-norm of the CC vector function: 1.36643509D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9891083971 Total RSTAR energy: -107.3612284478 Total CC3 energy: -107.3720472150 +--------------------------------------------+ ! 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= 0.333669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2645957924 7.2000177679 2 0.3162508430 8.6056231969 3 0.3291253908 8.9559574627 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.107451422621594 @@ 1 2 -107.055796371995712 @@ 1 3 -107.042921824230774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8520 % Double Excitation Contribution : 9.1480 % ||T1||/||T2|| : 3.1514 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 | | 0.787062 | | 1 1 | 2 4 | 170 | | 0.286263 | | 1 1 | 3 4 | 171 | | -0.367592 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.072433 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.067347 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.072433 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.067347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9253 Printed all single excitations greater than 0.190633 Printed all double excitations greater than 0.060491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8580 % Double Excitation Contribution : 8.1420 % ||T1||/||T2|| : 3.3589 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 | | -0.526294 | | 2 2 | 2 1 | 226 | | 0.364605 | | 3 3 | 1 1 | 256 | | 0.526294 | | 3 3 | 2 1 | 257 | | -0.364605 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.058209 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.058209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9092 Printed all single excitations greater than 0.191685 Printed all double excitations greater than 0.057068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5004 % Double Excitation Contribution : 9.4996 % ||T1||/||T2|| : 3.0866 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 | | 0.574739 | | 2 2 | 2 1 | 226 | | -0.318529 | | 3 3 | 1 1 | 256 | | 0.574739 | | 3 3 | 2 1 | 257 | | -0.318529 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | -0.012929 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | 0.015103 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.012732 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.012768 | | 2 1 2 1 | 1 4 1 4 | 225 172 | 25372 | 0.013679 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.016609 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.021994 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.018860 | | 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | -0.033064 | | 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | 0.016312 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.014750 | | 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | -0.015199 | | 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | 0.012616 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | 0.023027 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | -0.012728 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.027375 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.014518 | | 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | -0.012929 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | 0.015103 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.012732 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | 0.012768 | | 3 1 3 1 | 1 4 1 4 | 256 172 | 32812 | 0.013679 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.016609 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.021994 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.018860 | | 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | -0.033064 | | 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.016312 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.014750 | | 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | -0.015199 | | 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | 0.012616 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.023027 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.012728 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.027375 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.014518 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.028751 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.056878 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.061289 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.042809 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.054806 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.027876 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.029626 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.014197 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.017447 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.013996 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.023022 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.036506 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.028485 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.029658 | | 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | 0.012994 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.016251 | | 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.053686 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.052249 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.054657 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.037663 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.045753 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.022292 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.023234 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.013499 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.052249 | | 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.042020 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.031915 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.025180 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.024253 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | 0.012546 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.054657 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.031915 | | 3 2 3 2 | 3 3 1 1 | 258 227 | 33380 | -0.013975 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.037663 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.025180 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.045753 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.024253 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | -0.022292 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.023234 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.012546 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.013499 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.028751 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.056878 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.061289 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.042809 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.054806 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | -0.027876 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.029626 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.014197 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.017447 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.013996 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.023022 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.036506 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.028485 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.029658 | | 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.012994 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.016251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.190263 Printed all double excitations greater than 0.012329 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= 0.329125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264608 7.200355 2 0.316259 8.605845 3 0.329136 8.956256 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.042910838765508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8705 % Double Excitation Contribution : 9.1295 % ||T1||/||T2|| : 3.1549 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 | | 0.787150 | | 1 1 | 2 4 | 170 | | 0.286283 | | 1 1 | 3 4 | 171 | | -0.367622 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.072310 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.067290 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.072310 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.067290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9253 Printed all single excitations greater than 0.190652 Printed all double excitations greater than 0.060430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8694 % Double Excitation Contribution : 8.1306 % ||T1||/||T2|| : 3.3614 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 | | -0.526355 | | 2 2 | 2 1 | 226 | | 0.364596 | | 3 3 | 1 1 | 256 | | 0.526355 | | 3 3 | 2 1 | 257 | | -0.364596 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.058153 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.058153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9092 Printed all single excitations greater than 0.191697 Printed all double excitations greater than 0.057029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5192 % Double Excitation Contribution : 9.4808 % ||T1||/||T2|| : 3.0899 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 | | 0.574809 | | 2 2 | 2 1 | 226 | | -0.318545 | | 3 3 | 1 1 | 256 | | 0.574809 | | 3 3 | 2 1 | 257 | | -0.318545 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | -0.012924 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | 0.015101 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.012731 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.012770 | | 2 1 2 1 | 1 4 1 4 | 225 172 | 25372 | 0.013656 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | -0.016579 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | 0.021958 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.018837 | | 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | -0.033030 | | 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | 0.016292 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.014737 | | 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | -0.015190 | | 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | 0.012609 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | 0.023016 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | -0.012721 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.027369 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.014513 | | 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | -0.012924 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | 0.015101 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | -0.012731 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | 0.012770 | | 3 1 3 1 | 1 4 1 4 | 256 172 | 32812 | 0.013656 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.016579 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.021958 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.018837 | | 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | -0.033030 | | 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.016292 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.014737 | | 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | -0.015190 | | 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | 0.012609 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.023016 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.012721 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.027369 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.014513 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.028703 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | 0.056792 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | 0.061215 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.042760 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.054774 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.027870 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.029619 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.014197 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.017449 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.014000 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.022990 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.036461 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | -0.028455 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.029640 | | 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | 0.012991 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | 0.016247 | | 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.053573 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | 0.052149 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | 0.054573 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.037609 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.045718 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.022287 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.023228 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.013501 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.052149 | | 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.041945 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.031865 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | -0.025146 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.024234 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | 0.012542 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.054573 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.031865 | | 3 2 3 2 | 3 3 1 1 | 258 227 | 33380 | -0.013955 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.037609 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.025146 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.045718 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.024234 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | -0.022287 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.023228 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.012542 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.013501 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.028703 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.056792 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.061215 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.042760 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.054774 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | -0.027870 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.029619 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.014197 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.017449 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.014000 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.022990 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.036461 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.028455 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.029640 | | 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.012991 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.016247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.190283 Printed all double excitations greater than 0.012316 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= 0.316259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264645 7.201346 2 0.316263 8.605962 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.055783919605858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9220 % Double Excitation Contribution : 9.0780 % ||T1||/||T2|| : 3.1648 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 | | 0.787389 | | 1 1 | 2 4 | 170 | | 0.286362 | | 1 1 | 3 4 | 171 | | -0.367709 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.071966 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.067130 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.071966 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.067130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9255 Printed all single excitations greater than 0.190706 Printed all double excitations greater than 0.060259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9015 % Double Excitation Contribution : 8.0985 % ||T1||/||T2|| : 3.3687 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 | | -0.526494 | | 2 2 | 2 1 | 226 | | 0.364609 | | 3 3 | 1 1 | 256 | | 0.526494 | | 3 3 | 2 1 | 257 | | -0.364609 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.057983 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.057983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9094 Printed all single excitations greater than 0.191731 Printed all double excitations greater than 0.056916 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264797 7.205494 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264797 7.205501 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 -107.107249917471606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1164 % Double Excitation Contribution : 8.8836 % ||T1||/||T2|| : 3.2026 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 | | 0.788116 | | 1 1 | 2 4 | 170 | | 0.286972 | | 1 1 | 3 4 | 171 | | -0.367908 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.070644 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | 0.066490 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.070644 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | 0.066490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9261 Printed all single excitations greater than 0.190910 Printed all double excitations greater than 0.059611 -------------------------- 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= 0.314377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2630591483 7.1582035533 2 0.3088856922 8.4052072483 3 0.3137740041 8.5382249814 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.108988066779673 @@ 1 2 -107.063161522810134 @@ 1 3 -107.058273210917079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3907 % Double Excitation Contribution (+/-): 1.2832 % / 2.3261 % ||T1||/||T2|| : 5.1678 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 | | 0.801490 | | 1 1 | 2 4 | 170 | | 0.298876 | | 1 1 | 3 4 | 171 | | -0.377639 | | 1 1 | 6 4 | 174 | | 0.199462 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007767 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.009451 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.008665 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | -0.011820 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.008613 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.010569 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.010387 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.012929 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.019250 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.016256 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.008615 | | 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | -0.027897 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.013567 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | -0.014908 | | 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | 0.008283 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.021131 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.026181 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.008559 | | 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.011642 | | 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.010272 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.007611 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.009613 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.008895 | | 1 1 1 1 | 8 3 4 4 | 176 171 | (-) 15571 | -0.007852 | | 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.012482 | | 1 1 1 1 | 14 3 4 4 | 182 171 | (-) 16642 | 0.007830 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.010232 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.012391 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.018313 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.019629 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.025906 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.027993 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.033404 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.036631 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.023838 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.025999 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.029598 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.034171 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | -0.012195 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | -0.014307 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014788 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.017044 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.007701 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.009058 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.011695 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.008203 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.009988 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.011349 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.013177 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.007731 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.009157 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.010417 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.012469 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008419 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.008992 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.012197 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.013178 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.015075 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.016624 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.011753 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.012781 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.013758 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.015922 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.008190 | | 2 1 2 1 | 3 6 1 4 | 227 174 | (-) 25825 | 0.007990 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.008134 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.018313 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.019629 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.025906 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.027993 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.033404 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.036631 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.023838 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.025999 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.029598 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.034171 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | -0.012195 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | -0.014307 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014788 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.017044 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.007701 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.009058 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.011695 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.008203 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.009988 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.011349 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.013177 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.007731 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.009157 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.010417 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.012469 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008419 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.008992 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.012197 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.013178 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.015075 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.016624 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.011753 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.012781 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.013758 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.015922 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.008190 | | 3 1 3 1 | 3 6 1 4 | 258 174 | (-) 33327 | 0.007990 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.008134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196358 Printed all double excitations greater than 0.007599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4326 % Double Excitation Contribution (+/-): 1.0938 % / 1.4735 % ||T1||/||T2|| : 6.1604 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 | | 0.511488 | | 2 2 | 2 1 | 226 | | -0.383556 | | 2 2 | 3 1 | 227 | | -0.205205 | | 3 3 | 1 1 | 256 | | 0.511488 | | 3 3 | 2 1 | 257 | | -0.383556 | | 3 3 | 3 1 | 258 | | -0.205205 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.006655 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.007158 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.007507 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.009308 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.009708 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.008032 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.008340 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.006467 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.013417 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.014609 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009209 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.010076 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.006457 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.006471 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.006851 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009152 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010289 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007107 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007836 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.010781 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.012236 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008012 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008986 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.006655 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.007158 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.007507 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.009308 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.009708 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.008032 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.008340 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.006467 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.013417 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.014609 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009209 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.010076 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.006457 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.006471 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.006851 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.009152 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.010289 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007107 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007836 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.010781 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.012236 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.008012 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.008986 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.008899 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.020577 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.013826 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.023164 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.012338 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012992 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007928 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.011665 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.008047 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.016243 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.008111 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009562 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.006679 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.021666 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.022778 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.008052 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.023474 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.018281 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.016187 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.012051 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018481 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.019369 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.008476 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.009851 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008955 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010233 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.022778 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.008052 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.022082 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.018577 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.010244 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.014512 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.007012 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013821 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.013466 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006848 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007515 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.023474 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.018281 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.018577 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.010244 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.012875 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.008642 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.007204 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.016187 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.012051 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.014512 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.007012 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.008642 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.008585 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018481 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.019369 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013821 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.013466 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.007204 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.008476 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.009851 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008955 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.010233 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.006848 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007515 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.008899 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.020577 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.013826 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023164 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.012338 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.012992 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007928 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.011665 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.008047 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.016243 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.008111 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.009562 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.006679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.197416 Printed all double excitations greater than 0.006409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2621 % Double Excitation Contribution (+/-): 0.6715 % / 2.0664 % ||T1||/||T2|| : 5.9603 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 | | 0.530074 | | 2 2 | 2 1 | 226 | | -0.378942 | | 3 3 | 1 1 | 256 | | -0.530074 | | 3 3 | 2 1 | 257 | | 0.378942 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.007036 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.007342 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.007871 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.009450 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.010472 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.008124 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.008795 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.006621 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.013721 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.015355 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.008840 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.010207 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.006816 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.007191 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009365 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010774 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006851 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007902 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011035 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.012789 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.007721 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.009021 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.007036 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.007342 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.007871 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.009450 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.010472 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.008124 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.008795 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.006621 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.013721 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.015355 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.008840 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.010207 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.006816 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.007191 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.009365 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.010774 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006851 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007902 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011035 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.012789 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.007721 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009021 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009664 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.021962 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.014687 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.024354 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.012893 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013582 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.008264 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.012116 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.008265 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.016469 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.008110 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009603 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.023852 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.008198 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.024958 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.018078 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.026137 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.011737 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.018186 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018161 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.021654 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.008797 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.010312 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.009094 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010995 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.008198 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.024958 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.023611 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.009793 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.019913 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.006679 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.015572 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.012228 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.015471 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007990 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.018078 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.026137 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.009793 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.019913 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.013129 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | -0.009041 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.007459 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.011737 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.018186 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.006679 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.015572 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | -0.009041 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | -0.008930 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.018161 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.021654 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.012228 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.015471 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.007459 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.008797 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.010312 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.009094 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.010995 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007990 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.009664 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.021962 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.014687 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.024354 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.012893 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013582 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.008264 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.012116 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.008265 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.016469 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.008110 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.197243 Printed all double excitations greater than 0.006619 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= 0.313774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263052 7.157997 2 0.308880 8.405056 3 0.313768 8.538071 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.058278856534130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3907 % Double Excitation Contribution (+/-): 1.2832 % / 2.3261 % ||T1||/||T2|| : 5.1678 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 | | 0.801490 | | 1 1 | 2 4 | 170 | | 0.298876 | | 1 1 | 3 4 | 171 | | -0.377639 | | 1 1 | 6 4 | 174 | | 0.199462 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007767 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.009451 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.008665 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | -0.011820 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.008613 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.010569 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.010387 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.012929 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.019250 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.016256 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.008615 | | 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | -0.027897 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.013567 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | -0.014908 | | 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | 0.008283 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.021131 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.026181 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.008559 | | 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.011642 | | 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.010272 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.007611 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.009613 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.008895 | | 1 1 1 1 | 8 3 4 4 | 176 171 | (-) 15571 | -0.007852 | | 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.012482 | | 1 1 1 1 | 14 3 4 4 | 182 171 | (-) 16642 | 0.007830 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.010232 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.012391 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.018313 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.019629 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.025906 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.027993 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.033404 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.036631 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.023838 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.025999 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.029598 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.034171 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | -0.012195 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | -0.014307 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014788 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.017044 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.007701 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.009058 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.011695 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.008203 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.009988 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.011349 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.013177 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.007731 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.009157 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.010417 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.012469 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008419 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.008992 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.012197 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.013178 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.015075 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.016624 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.011753 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.012781 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.013758 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.015922 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.008190 | | 2 1 2 1 | 3 6 1 4 | 227 174 | (-) 25825 | 0.007990 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.008134 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.018313 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.019629 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.025906 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.027993 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.033404 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.036631 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.023838 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.025999 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.029598 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.034171 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | -0.012195 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | -0.014307 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014788 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.017044 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.007701 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.009058 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.011695 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.008203 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.009988 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.011349 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.013177 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.007731 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.009157 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.010417 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.012469 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008419 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.008992 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.012197 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.013178 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.015075 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.016624 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.011753 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.012781 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.013758 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.015922 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.008190 | | 3 1 3 1 | 3 6 1 4 | 258 174 | (-) 33327 | 0.007990 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.008134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196358 Printed all double excitations greater than 0.007599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4326 % Double Excitation Contribution (+/-): 1.0938 % / 1.4735 % ||T1||/||T2|| : 6.1604 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 | | 0.511488 | | 2 2 | 2 1 | 226 | | -0.383556 | | 2 2 | 3 1 | 227 | | -0.205205 | | 3 3 | 1 1 | 256 | | 0.511488 | | 3 3 | 2 1 | 257 | | -0.383556 | | 3 3 | 3 1 | 258 | | -0.205205 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.006655 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.007158 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.007507 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.009308 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.009708 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.008032 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.008340 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.006467 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.013417 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.014609 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009209 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.010076 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.006457 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.006471 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.006851 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009152 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010289 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007107 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007836 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.010781 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.012236 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008012 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008986 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.006655 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.007158 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.007507 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.009308 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.009708 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.008032 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.008340 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.006467 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.013417 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.014609 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009209 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.010076 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.006457 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.006471 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.006851 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.009152 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.010289 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007107 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007836 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.010781 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.012236 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.008012 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.008986 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.008899 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.020577 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.013826 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.023164 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.012338 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012992 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007928 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.011665 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.008047 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.016243 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.008111 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009562 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.006679 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.021666 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.022778 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.008052 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.023474 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.018281 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.016187 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.012051 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018481 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.019369 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.008476 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.009851 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008955 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010233 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.022778 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.008052 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.022082 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.018577 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.010244 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.014512 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.007012 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013821 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.013466 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006848 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007515 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.023474 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.018281 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.018577 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.010244 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.012875 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.008642 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.007204 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.016187 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.012051 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.014512 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.007012 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.008642 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.008585 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018481 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.019369 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013821 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.013466 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.007204 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.008476 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.009851 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008955 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.010233 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.006848 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007515 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.008899 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.020577 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.013826 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023164 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.012338 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.012992 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007928 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.011665 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.008047 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.016243 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.008111 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.009562 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.006679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.197416 Printed all double excitations greater than 0.006409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2621 % Double Excitation Contribution (+/-): 0.6715 % / 2.0664 % ||T1||/||T2|| : 5.9603 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 | | 0.530074 | | 2 2 | 2 1 | 226 | | -0.378942 | | 3 3 | 1 1 | 256 | | -0.530074 | | 3 3 | 2 1 | 257 | | 0.378942 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.007036 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.007342 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.007871 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.009450 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.010472 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.008124 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.008795 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.006621 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.013721 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.015355 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.008840 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.010207 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.006816 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.007191 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009365 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010774 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006851 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007902 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011035 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.012789 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.007721 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.009021 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.007036 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.007342 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.007871 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.009450 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.010472 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | -0.008124 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | 0.008795 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.006621 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.013721 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.015355 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | -0.008840 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | 0.010207 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | -0.006816 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | -0.007191 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.009365 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.010774 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | 0.006851 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | -0.007902 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011035 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.012789 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.007721 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.009021 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009664 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.021962 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.014687 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.024354 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.012893 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013582 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.008264 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.012116 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.008265 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.016469 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.008110 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009603 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | -0.023852 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.008198 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.024958 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.018078 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.026137 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.011737 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.018186 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018161 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.021654 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.008797 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.010312 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.009094 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010995 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.008198 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.024958 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | -0.023611 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.009793 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.019913 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.006679 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.015572 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.012228 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.015471 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007990 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.018078 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.026137 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | 0.009793 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | -0.019913 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | -0.013129 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | -0.009041 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.007459 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | -0.011737 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | 0.018186 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.006679 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.015572 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | -0.009041 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | -0.008930 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.018161 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.021654 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.012228 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.015471 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.007459 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.008797 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.010312 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | 0.009094 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | -0.010995 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007990 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.009664 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.021962 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | -0.014687 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.024354 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.012893 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | 0.013582 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.008264 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | 0.012116 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.008265 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.016469 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.008110 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.197243 Printed all double excitations greater than 0.006619 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= 0.308880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263084 7.158890 2 0.308889 8.405295 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.063158283154678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4007 % Double Excitation Contribution (+/-): 1.2791 % / 2.3202 % ||T1||/||T2|| : 5.1753 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 | | 0.801550 | | 1 1 | 2 4 | 170 | | 0.298860 | | 1 1 | 3 4 | 171 | | -0.377643 | | 1 1 | 6 4 | 174 | | 0.199467 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007761 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.009442 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.008658 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | -0.011813 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.008608 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.010566 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.010360 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.012903 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.019211 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.016230 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.008600 | | 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | -0.027864 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.013552 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | -0.014893 | | 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | 0.008277 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.021115 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.026168 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.008555 | | 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.011643 | | 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.010259 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.007606 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.009608 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.008882 | | 1 1 1 1 | 8 3 4 4 | 176 171 | (-) 15571 | -0.007840 | | 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.012468 | | 1 1 1 1 | 14 3 4 4 | 182 171 | (-) 16642 | 0.007824 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.010224 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.012387 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.018262 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.019576 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.025842 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.027927 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.033335 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.036559 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.023792 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.025952 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.029563 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.034134 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | -0.012186 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | -0.014297 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014778 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.017035 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.007699 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.009057 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.011694 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.008184 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.009967 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.011328 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.013153 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.007717 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.009142 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.010406 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.012455 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008398 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.008971 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.012170 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.013149 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.015047 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.016595 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.011732 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.012759 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.013743 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.015906 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.008185 | | 2 1 2 1 | 3 6 1 4 | 227 174 | (-) 25825 | 0.007980 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.008127 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.018262 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.019576 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.025842 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.027927 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.033335 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.036559 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.023792 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.025952 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.029563 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.034134 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | -0.012186 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | -0.014297 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014778 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.017035 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.007699 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.009057 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.011694 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.008184 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.009967 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.011328 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.013153 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.007717 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.009142 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.010406 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.012455 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008398 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.008971 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.012170 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.013149 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.015047 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.016595 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.011732 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.012759 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.013743 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.015906 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.008185 | | 3 1 3 1 | 3 6 1 4 | 258 174 | (-) 33327 | 0.007980 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.008127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196368 Printed all double excitations greater than 0.007589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4374 % Double Excitation Contribution (+/-): 1.0913 % / 1.4713 % ||T1||/||T2|| : 6.1663 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 | | 0.511519 | | 2 2 | 2 1 | 226 | | -0.383558 | | 2 2 | 3 1 | 227 | | -0.205197 | | 3 3 | 1 1 | 256 | | 0.511519 | | 3 3 | 2 1 | 257 | | -0.383558 | | 3 3 | 3 1 | 258 | | -0.205197 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.006653 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.007145 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.007494 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.009290 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.009690 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.008020 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.008328 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.006460 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.013400 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.014593 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009200 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.010067 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.006451 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.006465 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.006845 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.009145 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010283 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007102 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007832 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.010775 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.012230 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008008 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008983 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | -0.006653 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | -0.007145 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | 0.007494 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | 0.009290 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | -0.009690 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.008020 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.008328 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | 0.006460 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | -0.013400 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | 0.014593 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009200 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.010067 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.006451 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.006465 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.006845 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | 0.009145 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | -0.010283 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007102 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007832 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.010775 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.012230 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.008008 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.008983 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.008883 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.020545 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.013808 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.023148 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.012333 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.012988 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007927 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.011650 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.008040 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.016233 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.008108 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009559 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.006675 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.021617 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.022734 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.008035 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.023434 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.018249 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.016165 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.012034 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018464 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.019352 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.008470 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.009846 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008952 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010229 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | 0.022734 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | -0.008035 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.022046 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.018553 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.010229 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.014495 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.007004 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.013810 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.013456 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006846 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.007513 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | 0.023434 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | -0.018249 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.018553 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.010229 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.012863 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | -0.008635 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.007201 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.016165 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.012034 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | -0.014495 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | 0.007004 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | -0.008635 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.008577 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018464 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.019352 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.013810 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.013456 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.007201 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.008470 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.009846 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008952 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.010229 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | 0.006846 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | -0.007513 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | 0.008883 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | 0.020545 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.013808 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023148 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.012333 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.012988 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.007927 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.011650 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | -0.008040 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.016233 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.008108 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | 0.009559 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.006675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.197421 Printed all double excitations greater than 0.006403 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263192 7.161820 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263193 7.161855 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 -107.108853865157513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4835 % Double Excitation Contribution (+/-): 1.2418 % / 2.2748 % ||T1||/||T2|| : 5.2381 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 | | 0.801804 | | 1 1 | 2 4 | 170 | | 0.299089 | | 1 1 | 3 4 | 171 | | -0.377704 | | 1 1 | 6 4 | 174 | | 0.199537 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007744 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.009395 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.008626 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | -0.011789 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.008597 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.010580 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.010201 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.012712 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.018955 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.016055 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | -0.008514 | | 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | -0.027620 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.013461 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | -0.014808 | | 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | 0.008248 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.021029 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.026115 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | -0.008547 | | 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | -0.011677 | | 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | -0.010178 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | 0.007578 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | 0.009593 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.008760 | | 1 1 1 1 | 8 3 4 4 | 176 171 | (-) 15571 | -0.007759 | | 1 1 1 1 | 11 3 4 4 | 179 171 | (-) 16102 | 0.012362 | | 1 1 1 1 | 14 3 4 4 | 182 171 | (-) 16642 | 0.007779 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.010184 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.012358 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.017772 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.019135 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.025233 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.027381 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.032697 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.035957 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.023371 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.025572 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.029255 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.033837 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | -0.012145 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | -0.014258 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014708 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.016971 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.007690 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.009054 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.011690 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.007982 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.009783 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.011119 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.012959 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.007579 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.009017 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.010307 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.012361 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008178 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.008776 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.011897 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.012910 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.014762 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.016326 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.011543 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.012593 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.013601 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.015769 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.008152 | | 2 1 2 1 | 3 6 1 4 | 227 174 | (-) 25825 | 0.007860 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.008067 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.017772 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.019135 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.025233 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.027381 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.032697 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.035957 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.023371 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.025572 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.029255 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.033837 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | -0.012145 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | -0.014258 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014708 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.016971 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.007690 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.009054 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.011690 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.007982 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.009783 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.011119 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.012959 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.007579 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.009017 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.010307 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.012361 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008178 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.008776 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.011897 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.012910 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.014762 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.016326 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.011543 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.012593 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.013601 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.015769 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.008152 | | 3 1 3 1 | 3 6 1 4 | 258 174 | (-) 33327 | 0.007860 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.008067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196452 Printed all double excitations greater than 0.007501 ******************************************************************************* -------------------------- 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= 0.336634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2531396376 6.8882799382 2 0.3294727272 8.9654089664 3 0.3349372998 9.1141075513 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.118907577417048 @@ 2 2 -107.042574487848455 @@ 2 3 -107.037109915237693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0156 % Double Excitation Contribution : 8.9844 % ||T1||/||T2|| : 3.1828 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 | | 0.789426 | | 1 2 | 2 1 | 126 | | 0.290663 | | 1 2 | 3 1 | 127 | | -0.359493 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.079243 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.076691 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.070385 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.064625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9264 Printed all single excitations greater than 0.190804 Printed all double excitations greater than 0.059948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4652 % Double Excitation Contribution : 8.5348 % ||T1||/||T2|| : 3.2736 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 | | 0.736493 | | 2 1 | 2 4 | 95 | | -0.520141 | | 2 1 | 3 4 | 96 | | -0.228142 | | 2 1 | 4 4 | 97 | | -0.196311 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.066121 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.061368 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.067159 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | 0.062285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.191275 Printed all double excitations greater than 0.058429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5965 % Double Excitation Contribution : 8.4035 % ||T1||/||T2|| : 3.3015 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 | | -0.199030 | | 1 2 | 2 1 | 126 | | 0.738990 | | 1 2 | 3 1 | 127 | | 0.336738 | | 1 2 | 4 1 | 128 | | -0.335170 | | 1 2 | 7 1 | 131 | | 0.279775 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.074200 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | 0.070303 | | 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | 0.064321 | | 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | 0.058254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.191412 Printed all double excitations greater than 0.057978 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= 0.334937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253144 6.888408 2 0.329476 8.965510 3 0.334940 9.114191 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.037106847914671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0215 % Double Excitation Contribution : 8.9785 % ||T1||/||T2|| : 3.1840 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 | | 0.789448 | | 1 2 | 2 1 | 126 | | 0.290684 | | 1 2 | 3 1 | 127 | | -0.359505 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.079207 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.076672 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.070348 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.064607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9264 Printed all single excitations greater than 0.190810 Printed all double excitations greater than 0.059928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4707 % Double Excitation Contribution : 8.5293 % ||T1||/||T2|| : 3.2748 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 | | 0.736542 | | 2 1 | 2 4 | 95 | | -0.520134 | | 2 1 | 3 4 | 96 | | -0.228151 | | 2 1 | 4 4 | 97 | | -0.196301 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.066089 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.061351 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.067127 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | 0.062268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.191281 Printed all double excitations greater than 0.058410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6015 % Double Excitation Contribution : 8.3985 % ||T1||/||T2|| : 3.3026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | -0.199042 | | 1 2 | 2 1 | 126 | | 0.739006 | | 1 2 | 3 1 | 127 | | 0.336751 | | 1 2 | 4 1 | 128 | | -0.335174 | | 1 2 | 7 1 | 131 | | 0.279788 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | 0.074168 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | 0.070287 | | 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | 0.064289 | | 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | 0.058238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.191417 Printed all double excitations greater than 0.057960 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= 0.329476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253151 6.888593 2 0.329483 8.965692 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.042564075189617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0405 % Double Excitation Contribution : 8.9595 % ||T1||/||T2|| : 3.1877 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 | | 0.789528 | | 1 2 | 2 1 | 126 | | 0.290711 | | 1 2 | 3 1 | 127 | | -0.359551 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.079088 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.076615 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.070211 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.064544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9265 Printed all single excitations greater than 0.190830 Printed all double excitations greater than 0.059865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4881 % Double Excitation Contribution : 8.5119 % ||T1||/||T2|| : 3.2785 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 | | 0.736645 | | 2 1 | 2 4 | 95 | | -0.520140 | | 2 1 | 3 4 | 96 | | -0.228187 | | 2 1 | 4 4 | 97 | | -0.196303 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.065967 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.061296 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | 0.067008 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | 0.062212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.191299 Printed all double excitations greater than 0.058350 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253275 6.891965 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253275 6.891969 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.118772018557621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2862 % Double Excitation Contribution : 8.7138 % ||T1||/||T2|| : 3.2367 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 | | 0.790648 | | 1 2 | 2 1 | 126 | | 0.291123 | | 1 2 | 3 1 | 127 | | -0.359945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | 0.077570 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.075874 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | 0.068467 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | 0.063707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9273 Printed all single excitations greater than 0.191088 Printed all double excitations greater than 0.059038 ******************************************************************************* -------------------------- 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= 0.333101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2515450741 6.8448896566 2 0.3277620478 8.9188590118 3 0.3320058396 9.0343384604 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.120502140974025 @@ 2 2 -107.044285167255893 @@ 2 3 -107.040041375475795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7874 % Double Excitation Contribution (+/-): 0.9300 % / 2.2826 % ||T1||/||T2|| : 5.4889 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 | | 0.803550 | | 1 2 | 2 1 | 126 | | 0.311588 | | 1 2 | 3 1 | 127 | | -0.365753 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.039458 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.038534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.196761 Printed all double excitations greater than 0.035847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8420 % Double Excitation Contribution (+/-): 1.0025 % / 2.1555 % ||T1||/||T2|| : 5.5376 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 | | 0.746338 | | 2 1 | 2 4 | 95 | | -0.541346 | | 2 1 | 3 4 | 96 | | -0.244753 | | 2 1 | 4 4 | 97 | | -0.213272 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.008850 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007872 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.011101 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.007655 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.009838 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.009891 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.013228 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.017659 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.014294 | | 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.007794 | | 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.026237 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.012653 | | 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.012504 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.016684 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.017578 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.023271 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024690 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.030807 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.033415 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.020744 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.022412 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.027044 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.031058 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.012355 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.014175 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013282 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.015310 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008024 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.010424 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.008933 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.011478 | | 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.010497 | | 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.017878 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.008446 | | 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.009955 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013935 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.017211 | | 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007872 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.010805 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016690 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.015149 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.022256 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.009821 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.016538 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.018489 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021950 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | 0.007348 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.008552 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.009735 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011224 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007984 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.011332 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.012079 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.016348 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.017461 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.020633 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.022664 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.015416 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.016618 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018895 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021816 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.007285 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.008687 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009663 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011108 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007831 | | 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.007498 | | 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007135 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007621 | | 2 1 1 1 | 16 30 3 3 | 78 142 | (-) 27714 | 0.007347 | | 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007632 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008652 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.019018 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.024029 | | 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.010415 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.016792 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.011985 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.024159 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.026908 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.033228 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.017162 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.022284 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.026812 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.031207 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.012433 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.014171 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.013340 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.015379 | | 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | 0.007709 | | 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | 0.008077 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.008632 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.008280 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.010531 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | -0.007757 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.008856 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | -0.007273 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.008646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196817 Printed all double excitations greater than 0.007108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0109 % Double Excitation Contribution (+/-): 0.8593 % / 2.1298 % ||T1||/||T2|| : 5.6969 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 | | -0.239263 | | 1 2 | 2 1 | 126 | | 0.735472 | | 1 2 | 3 1 | 127 | | 0.335875 | | 1 2 | 4 1 | 128 | | -0.359348 | | 1 2 | 7 1 | 131 | | 0.311039 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.034826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.196988 Printed all double excitations greater than 0.034578 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= 0.332006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251533 6.844556 2 0.327750 8.918532 3 0.331994 9.034028 Converged root to diff. 0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.040052787378883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7874 % Double Excitation Contribution (+/-): 0.9300 % / 2.2826 % ||T1||/||T2|| : 5.4889 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 | | 0.803552 | | 1 2 | 2 1 | 126 | | 0.311584 | | 1 2 | 3 1 | 127 | | -0.365755 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.039458 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.038534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.196761 Printed all double excitations greater than 0.035847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8420 % Double Excitation Contribution (+/-): 1.0025 % / 2.1555 % ||T1||/||T2|| : 5.5376 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 | | 0.746338 | | 2 1 | 2 4 | 95 | | -0.541346 | | 2 1 | 3 4 | 96 | | -0.244753 | | 2 1 | 4 4 | 97 | | -0.213273 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.008850 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007872 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.011101 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.007655 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.009838 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.009891 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.013228 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.017659 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.014294 | | 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.007794 | | 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.026237 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.012653 | | 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.012504 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.016684 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.017578 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.023271 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024690 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.030807 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.033415 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.020744 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.022412 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.027044 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.031058 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.012355 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.014175 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013282 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.015310 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008024 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.010424 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.008933 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.011478 | | 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.010497 | | 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.017878 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.008446 | | 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.009955 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013935 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.017211 | | 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007872 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.010805 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016690 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.015149 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.022256 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.009821 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.016538 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.018489 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021950 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | 0.007348 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.008552 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.009735 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011224 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007984 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.011332 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.012079 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.016348 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.017461 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.020633 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.022664 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.015416 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.016618 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018895 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021816 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.007285 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.008687 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009663 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011108 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007831 | | 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.007498 | | 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007135 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007621 | | 2 1 1 1 | 16 30 3 3 | 78 142 | (-) 27714 | 0.007347 | | 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007632 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008652 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.019018 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.024029 | | 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.010415 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.016792 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.011985 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.024159 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.026908 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.033228 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.017162 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.022284 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.026812 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.031207 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.012433 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.014171 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.013340 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.015379 | | 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | 0.007709 | | 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | 0.008077 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.008632 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.008280 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.010531 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | -0.007757 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.008856 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | -0.007273 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.008646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196817 Printed all double excitations greater than 0.007108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0109 % Double Excitation Contribution (+/-): 0.8593 % / 2.1298 % ||T1||/||T2|| : 5.6969 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 | | -0.239256 | | 1 2 | 2 1 | 126 | | 0.735475 | | 1 2 | 3 1 | 127 | | 0.335872 | | 1 2 | 4 1 | 128 | | -0.359349 | | 1 2 | 7 1 | 131 | | 0.311040 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | -0.034826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.196988 Printed all double excitations greater than 0.034578 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= 0.327750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251561 6.845336 2 0.327779 8.919307 Converged root to diff. -0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.044268686764269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7949 % Double Excitation Contribution (+/-): 0.9275 % / 2.2775 % ||T1||/||T2|| : 5.4955 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 | | 0.803596 | | 1 2 | 2 1 | 126 | | 0.311596 | | 1 2 | 3 1 | 127 | | -0.365766 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.039397 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.038503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.196769 Printed all double excitations greater than 0.035805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8491 % Double Excitation Contribution (+/-): 0.9999 % / 2.1510 % ||T1||/||T2|| : 5.5441 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 | | 0.746396 | | 2 1 | 2 4 | 95 | | -0.541354 | | 2 1 | 3 4 | 96 | | -0.244738 | | 2 1 | 4 4 | 97 | | -0.213242 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.008843 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007868 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.011095 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.007652 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.009836 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.009873 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.013203 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.017629 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.014273 | | 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.007784 | | 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.026208 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.012640 | | 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.012494 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.016642 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.017536 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.023220 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024639 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.030747 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.033355 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.020710 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.022378 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.027015 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.031029 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.012347 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.014167 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013276 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.015304 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008024 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.010423 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.008920 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.011463 | | 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.010486 | | 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.017862 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.008439 | | 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.009947 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013927 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.017205 | | 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007871 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.010782 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016659 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.015122 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.022223 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.009806 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.016516 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.018472 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021932 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | 0.007345 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.008549 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.009731 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011219 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007983 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.011309 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.012056 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.016317 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.017431 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.020600 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.022631 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.015393 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.016596 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018877 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021799 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.007281 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.008684 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009658 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011104 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007831 | | 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.007495 | | 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007135 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007615 | | 2 1 1 1 | 16 30 3 3 | 78 142 | (-) 27714 | 0.007341 | | 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007626 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008648 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.019005 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.024019 | | 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.010414 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.016750 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.011957 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.024108 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.026853 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.033168 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.017134 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.022249 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.026783 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.031177 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.012425 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.014163 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.013334 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.015372 | | 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | 0.007706 | | 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | 0.008071 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.008629 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | -0.008279 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.010529 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | -0.007750 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.008850 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | -0.007269 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.008642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196824 Printed all double excitations greater than 0.007100 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.251561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251630 6.847203 Converged root to diff. -0.000069 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.120417140204310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8975 % Double Excitation Contribution (+/-): 0.8915 % / 2.2110 % ||T1||/||T2|| : 5.5886 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 | | 0.803871 | | 1 2 | 2 1 | 126 | | 0.312028 | | 1 2 | 3 1 | 127 | | -0.365787 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.038588 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.038091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.196873 Printed all double excitations greater than 0.035228 ******************************************************************************* -------------------------- 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= 0.336634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2531396376 6.8882799382 2 0.3294727272 8.9654089664 3 0.3349372998 9.1141075513 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.118907577417048 @@ 3 2 -107.042574487848455 @@ 3 3 -107.037109915237707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0156 % Double Excitation Contribution : 8.9844 % ||T1||/||T2|| : 3.1828 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 | | 0.789426 | | 1 3 | 2 1 | 142 | | 0.290663 | | 1 3 | 3 1 | 143 | | -0.359493 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.070385 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.064625 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.079243 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.076691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9264 Printed all single excitations greater than 0.190804 Printed all double excitations greater than 0.059948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4652 % Double Excitation Contribution : 8.5348 % ||T1||/||T2|| : 3.2736 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 | | 0.736493 | | 3 1 | 2 4 | 95 | | -0.520141 | | 3 1 | 3 4 | 96 | | -0.228142 | | 3 1 | 4 4 | 97 | | -0.196311 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.067159 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.062285 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.066121 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | 0.061368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.191275 Printed all double excitations greater than 0.058429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5965 % Double Excitation Contribution : 8.4035 % ||T1||/||T2|| : 3.3015 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 | | -0.199030 | | 1 3 | 2 1 | 142 | | 0.738990 | | 1 3 | 3 1 | 143 | | 0.336738 | | 1 3 | 4 1 | 144 | | -0.335170 | | 1 3 | 7 1 | 147 | | 0.279775 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.074200 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | 0.070303 | | 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | 0.064321 | | 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | 0.058254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.191412 Printed all double excitations greater than 0.057978 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= 0.334937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253144 6.888408 2 0.329476 8.965510 3 0.334940 9.114191 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.037106847914671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0215 % Double Excitation Contribution : 8.9785 % ||T1||/||T2|| : 3.1840 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 | | 0.789448 | | 1 3 | 2 1 | 142 | | 0.290684 | | 1 3 | 3 1 | 143 | | -0.359505 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.070348 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.064607 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.079207 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.076672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9264 Printed all single excitations greater than 0.190810 Printed all double excitations greater than 0.059928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4707 % Double Excitation Contribution : 8.5293 % ||T1||/||T2|| : 3.2748 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 | | 0.736542 | | 3 1 | 2 4 | 95 | | -0.520134 | | 3 1 | 3 4 | 96 | | -0.228151 | | 3 1 | 4 4 | 97 | | -0.196301 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.067127 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.062268 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.066089 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | 0.061351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.191281 Printed all double excitations greater than 0.058410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6015 % Double Excitation Contribution : 8.3985 % ||T1||/||T2|| : 3.3026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | -0.199042 | | 1 3 | 2 1 | 142 | | 0.739006 | | 1 3 | 3 1 | 143 | | 0.336751 | | 1 3 | 4 1 | 144 | | -0.335174 | | 1 3 | 7 1 | 147 | | 0.279788 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | 0.074168 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | 0.070287 | | 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | 0.064289 | | 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | 0.058238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.191417 Printed all double excitations greater than 0.057960 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= 0.329476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253151 6.888593 2 0.329483 8.965692 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.042564075189617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0405 % Double Excitation Contribution : 8.9595 % ||T1||/||T2|| : 3.1877 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 | | 0.789528 | | 1 3 | 2 1 | 142 | | 0.290711 | | 1 3 | 3 1 | 143 | | -0.359551 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.070211 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.064544 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.079088 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.076615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9265 Printed all single excitations greater than 0.190830 Printed all double excitations greater than 0.059865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4881 % Double Excitation Contribution : 8.5119 % ||T1||/||T2|| : 3.2785 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 | | 0.736645 | | 3 1 | 2 4 | 95 | | -0.520140 | | 3 1 | 3 4 | 96 | | -0.228187 | | 3 1 | 4 4 | 97 | | -0.196303 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | 0.067008 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | 0.062212 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | 0.065967 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | 0.061296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.191299 Printed all double excitations greater than 0.058350 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253275 6.891965 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253275 6.891969 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.118772018557635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2862 % Double Excitation Contribution : 8.7138 % ||T1||/||T2|| : 3.2367 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 | | 0.790648 | | 1 3 | 2 1 | 142 | | 0.291123 | | 1 3 | 3 1 | 143 | | -0.359945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | 0.068467 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | 0.063707 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | 0.077570 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.075874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9273 Printed all single excitations greater than 0.191088 Printed all double excitations greater than 0.059038 ******************************************************************************* -------------------------- 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= 0.333101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2515450741 6.8448896566 2 0.3277620478 8.9188590118 3 0.3320058396 9.0343384604 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.120502140974040 @@ 3 2 -107.044285167255907 @@ 3 3 -107.040041375475809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7874 % Double Excitation Contribution (+/-): 0.9300 % / 2.2826 % ||T1||/||T2|| : 5.4889 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 | | 0.803550 | | 1 3 | 2 1 | 142 | | 0.311588 | | 1 3 | 3 1 | 143 | | -0.365753 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.039458 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.038534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.196761 Printed all double excitations greater than 0.035847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8420 % Double Excitation Contribution (+/-): 1.0025 % / 2.1555 % ||T1||/||T2|| : 5.5376 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 | | 0.746338 | | 3 1 | 2 4 | 95 | | -0.541346 | | 3 1 | 3 4 | 96 | | -0.244753 | | 3 1 | 4 4 | 97 | | -0.213272 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.008850 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007872 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.011101 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.007655 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.009838 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.009891 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.013228 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.017659 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.014294 | | 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.007794 | | 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.026237 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.012653 | | 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.012504 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.016792 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.011985 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024159 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.026908 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.033228 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.017162 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.022284 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.026812 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.031207 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.012433 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.014171 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013340 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.015379 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008280 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.010531 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.008933 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.011478 | | 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.010497 | | 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.017878 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.008446 | | 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.009955 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013935 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.017211 | | 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007872 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.012079 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.017461 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.022664 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.016618 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021816 | | 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.008687 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011108 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007831 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.010805 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016690 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.015149 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.022256 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.009821 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.016538 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018489 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021950 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.007348 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.008552 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009735 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011224 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007984 | | 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.007498 | | 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007135 | | 3 1 1 1 | 16 30 2 3 | 47 142 | (-) 27683 | 0.007347 | | 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007632 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007621 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008652 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.019018 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.024029 | | 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.010415 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.017578 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.024690 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.033415 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.022412 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.031058 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.014175 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.015310 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.010424 | | 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | 0.007709 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.008856 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.008646 | | 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | 0.008077 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.008632 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.016684 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.023271 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.030807 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.020744 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.027044 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.012355 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.013282 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.008024 | | 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | 0.007757 | | 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | 0.007273 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.011332 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.016348 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.020633 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.015416 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.018895 | | 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | -0.007285 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196817 Printed all double excitations greater than 0.007108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0109 % Double Excitation Contribution (+/-): 0.8593 % / 2.1298 % ||T1||/||T2|| : 5.6969 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 | | -0.239263 | | 1 3 | 2 1 | 142 | | 0.735472 | | 1 3 | 3 1 | 143 | | 0.335875 | | 1 3 | 4 1 | 144 | | -0.359348 | | 1 3 | 7 1 | 147 | | 0.311039 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.034826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.196988 Printed all double excitations greater than 0.034578 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= 0.332006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251533 6.844556 2 0.327750 8.918532 3 0.331994 9.034028 Converged root to diff. 0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.040052787378883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7874 % Double Excitation Contribution (+/-): 0.9300 % / 2.2826 % ||T1||/||T2|| : 5.4889 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 | | 0.803552 | | 1 3 | 2 1 | 142 | | 0.311584 | | 1 3 | 3 1 | 143 | | -0.365755 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.039458 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.038534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.196761 Printed all double excitations greater than 0.035847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8420 % Double Excitation Contribution (+/-): 1.0025 % / 2.1555 % ||T1||/||T2|| : 5.5376 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 | | 0.746338 | | 3 1 | 2 4 | 95 | | -0.541346 | | 3 1 | 3 4 | 96 | | -0.244753 | | 3 1 | 4 4 | 97 | | -0.213273 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.008850 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007872 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.011101 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.007655 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.009838 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.009891 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.013228 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.017659 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.014294 | | 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.007794 | | 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.026237 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.012653 | | 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.012504 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.016792 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.011985 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024159 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.026908 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.033228 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.017162 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.022284 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.026812 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.031207 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.012433 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.014171 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013340 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.015379 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008280 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.010531 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.008933 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.011478 | | 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.010497 | | 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.017878 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.008446 | | 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.009955 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013935 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.017211 | | 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007872 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.012079 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.017461 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.022664 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.016618 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021816 | | 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.008687 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011108 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007831 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.010805 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016690 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.015149 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.022256 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.009821 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.016538 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018489 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021950 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.007348 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.008552 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009735 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011224 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007984 | | 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.007498 | | 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007135 | | 3 1 1 1 | 16 30 2 3 | 47 142 | (-) 27683 | 0.007347 | | 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007632 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007621 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008652 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.019018 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.024029 | | 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.010415 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.017578 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.024690 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.033415 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.022412 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.031058 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.014175 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.015310 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.010424 | | 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | 0.007709 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.008856 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.008646 | | 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | 0.008077 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.008632 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.016684 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.023271 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.030807 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.020744 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.027044 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.012355 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.013282 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.008024 | | 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | 0.007757 | | 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | 0.007273 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.011332 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.016348 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.020633 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.015416 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.018895 | | 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | -0.007285 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196817 Printed all double excitations greater than 0.007108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0109 % Double Excitation Contribution (+/-): 0.8593 % / 2.1298 % ||T1||/||T2|| : 5.6969 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 | | -0.239256 | | 1 3 | 2 1 | 142 | | 0.735475 | | 1 3 | 3 1 | 143 | | 0.335872 | | 1 3 | 4 1 | 144 | | -0.359349 | | 1 3 | 7 1 | 147 | | 0.311040 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | -0.034826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.196988 Printed all double excitations greater than 0.034578 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= 0.327750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251561 6.845336 2 0.327779 8.919307 Converged root to diff. -0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.044268686764269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7949 % Double Excitation Contribution (+/-): 0.9275 % / 2.2775 % ||T1||/||T2|| : 5.4955 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 | | 0.803596 | | 1 3 | 2 1 | 142 | | 0.311596 | | 1 3 | 3 1 | 143 | | -0.365766 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.039397 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.038503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.196769 Printed all double excitations greater than 0.035805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8491 % Double Excitation Contribution (+/-): 0.9999 % / 2.1510 % ||T1||/||T2|| : 5.5441 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 | | 0.746396 | | 3 1 | 2 4 | 95 | | -0.541354 | | 3 1 | 3 4 | 96 | | -0.244738 | | 3 1 | 4 4 | 97 | | -0.213242 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.008843 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007868 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | -0.011095 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.007652 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.009836 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.009873 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.013203 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.017629 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.014273 | | 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | 0.007784 | | 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | 0.026208 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.012640 | | 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.012494 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.016750 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.011957 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024108 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.026853 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.033168 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.017134 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.022249 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.026783 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.031177 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.012425 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.014163 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.013334 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.015372 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | -0.008279 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.010529 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.008920 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.011463 | | 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | 0.010486 | | 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.017862 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.008439 | | 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | -0.009947 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013927 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.017205 | | 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.007871 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.012056 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.017431 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.022631 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.016596 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.021799 | | 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.008684 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.011104 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007831 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.010782 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016659 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.015122 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.022223 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.009806 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.016516 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.018472 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.021932 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.007345 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.008549 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.009731 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.011219 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007983 | | 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.007495 | | 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.007135 | | 3 1 1 1 | 16 30 2 3 | 47 142 | (-) 27683 | 0.007341 | | 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007626 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007615 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008648 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.019005 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.024019 | | 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | 0.010414 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.017536 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.024639 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.033355 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.022378 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.031029 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.014167 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.015304 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.010423 | | 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | 0.007706 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.008850 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.008642 | | 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | 0.008071 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.008629 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.016642 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.023220 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.030747 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.020710 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.027015 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.012347 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.013276 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | 0.008024 | | 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | 0.007750 | | 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | 0.007269 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.011309 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.016317 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.020600 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.015393 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.018877 | | 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | -0.007281 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.009658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196824 Printed all double excitations greater than 0.007100 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.251561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251630 6.847203 Converged root to diff. -0.000069 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.120417140204310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8975 % Double Excitation Contribution (+/-): 0.8915 % / 2.2110 % ||T1||/||T2|| : 5.5886 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 | | 0.803871 | | 1 3 | 2 1 | 142 | | 0.312028 | | 1 3 | 3 1 | 143 | | -0.365787 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.038588 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.038091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.196873 Printed all double excitations greater than 0.035228 ******************************************************************************* -------------------------- 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= 0.391224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3162059654 8.6044020130 2 0.3175569831 8.6411650764 3 0.3892566740 10.5922129135 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.055841249679347 @@ 4 2 -107.054490231918393 @@ 4 3 -106.982790541006537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3966 % Double Excitation Contribution : 8.6034 % ||T1||/||T2|| : 3.2594 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 | | 0.525088 | | 2 3 | 2 1 | 97 | | -0.363552 | | 3 2 | 1 1 | 65 | | 0.525088 | | 3 2 | 2 1 | 66 | | -0.363552 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.011996 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.014031 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.011787 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.011858 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.026721 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037931 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.052138 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.035793 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.050154 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.025676 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027300 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013133 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016203 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012793 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.025781 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035576 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.047292 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.032119 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042917 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.020647 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021908 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012998 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.017361 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018407 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.026206 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.034576 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.025350 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033964 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.015673 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018914 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.016073 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.021395 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.017778 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.031001 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.013725 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.014381 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.021539 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.025464 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.025781 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035576 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.047292 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.032119 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042917 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.020647 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.021908 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.012473 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.012876 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.019879 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.015267 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.017361 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.018914 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012349 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.014758 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.014190 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.012823 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.016073 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.021395 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.017778 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.031001 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.013725 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.014381 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.021539 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.025464 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.018241 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.025046 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.031197 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.023358 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.029177 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.011870 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015409 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.014758 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.014190 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.011996 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.014031 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.011787 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.011858 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012998 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.026721 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037931 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.052138 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.035793 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.050154 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.025676 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027300 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.018241 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.025046 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.031197 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.023358 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.029177 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.011870 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.012473 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.012876 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.019879 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015267 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.013557 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012349 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.012823 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013133 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016203 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012793 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015409 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.018407 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.026206 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.034576 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.025350 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033964 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.015673 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.013557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.191203 Printed all double excitations greater than 0.011733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5907 % Double Excitation Contribution : 8.4093 % ||T1||/||T2|| : 3.3002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | -0.527776 | | 2 3 | 2 1 | 97 | | 0.362105 | | 3 2 | 1 1 | 65 | | 0.527775 | | 3 2 | 2 1 | 66 | | -0.362104 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.012039 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.014089 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.011832 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.011904 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.025845 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037326 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.051892 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.035593 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.050157 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.025759 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027323 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013144 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016211 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012821 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.025845 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035676 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.047490 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.032242 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.043149 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.020808 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022033 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013082 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.017271 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.016357 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024701 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.033503 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.024690 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033413 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.015509 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018667 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.016140 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.021505 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.017854 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.031149 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.013799 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.014438 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.021635 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.025576 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.025845 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035676 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.047490 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.032242 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.043149 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.020808 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022033 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.012403 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.012803 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.019768 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.015192 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.017271 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018667 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012119 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.013036 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013321 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.012877 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.016140 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.021505 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.017854 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.031149 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.013799 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.014438 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.021635 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.025576 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.018007 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024701 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.030943 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.023091 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.029051 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.011917 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015349 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.013036 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013321 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.012039 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.014089 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.011832 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.011904 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013082 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.025845 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037326 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.051892 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.035593 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.050157 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.025759 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027323 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.018007 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.024701 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.030943 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.023091 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.029051 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.011917 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.012403 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.012803 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.019768 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015192 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.013036 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012119 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.012877 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.013144 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016211 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012821 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015350 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.016357 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024701 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.033503 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.024690 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.033413 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.015509 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.013036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.191406 Printed all double excitations greater than 0.011600 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3556 % Double Excitation Contribution : 8.6444 % ||T1||/||T2|| : 3.2509 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 | | 0.402914 | | 2 3 | 2 1 | 97 | | 0.501905 | | 2 3 | 4 1 | 99 | | 0.195777 | | 3 2 | 1 1 | 65 | | 0.402961 | | 3 2 | 2 1 | 66 | | 0.501964 | | 3 2 | 4 1 | 68 | | 0.195799 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.021121 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.028602 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.041497 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.026546 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.039160 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.021810 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.020974 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.012068 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.020467 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025706 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.037797 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.022871 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.033257 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.018255 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.016577 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.024378 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.023665 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.036317 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.048464 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.034434 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.047409 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.023767 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.026148 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012647 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.015643 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012069 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.014901 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.014977 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.013653 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.015199 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.013012 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.018909 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.012972 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.025361 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.016261 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.019888 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.020464 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025703 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.037792 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.022869 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.033253 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.018253 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.016575 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.012201 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.014837 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.019325 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.017092 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.028894 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.012671 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.014347 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.020833 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.024375 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.026145 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012646 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.015641 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012067 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.013014 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.018911 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.012973 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.025364 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.016263 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.019891 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.013243 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.021268 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.034574 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.043387 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.031262 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.040414 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.018749 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.021069 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.012614 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.021119 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.028598 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.041492 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.026543 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.039155 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.021807 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.020971 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.021265 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.034570 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.043382 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.031258 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.040409 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.018747 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.012203 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.014839 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.019327 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.017094 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.028897 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.012673 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.014349 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.020836 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.014768 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.017163 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.014239 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.017659 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.012066 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | 0.013242 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.021067 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.012613 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.023662 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.036313 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.048459 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.034430 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.047403 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.023764 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.014899 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.014975 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.013652 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.015197 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.014766 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.017161 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.014237 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.017657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.191160 Printed all double excitations greater than 0.011761 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= 0.389257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316210 8.604522 2 0.317560 8.641237 3 0.389261 10.592325 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.982786421754298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4024 % Double Excitation Contribution : 8.5976 % ||T1||/||T2|| : 3.2605 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 | | 0.525107 | | 2 3 | 2 1 | 97 | | -0.363561 | | 3 2 | 1 1 | 65 | | 0.525107 | | 3 2 | 2 1 | 66 | | -0.363561 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.011993 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.014029 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.011785 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.011857 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.026704 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037910 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.052112 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.035778 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.050141 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.025672 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027296 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013131 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016202 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012793 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.025763 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035553 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.047265 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.032102 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042904 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.020644 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021905 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012997 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.017358 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018399 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.026195 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.034561 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.025341 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033956 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.015671 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018911 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.016063 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.021380 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.017769 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.030988 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.013720 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.014377 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.021533 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.025460 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.025763 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.035553 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.047265 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.032102 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042904 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.020644 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.021905 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.012466 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.012871 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.019872 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.015264 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.017358 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.018911 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012347 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.014754 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.014188 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.012815 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.016063 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.021380 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.017769 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.030988 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.013720 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.014377 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.021533 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.025460 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.018231 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.025032 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.031182 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.023347 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.029170 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.011869 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015407 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.014754 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.014188 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.011993 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.014029 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.011785 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.011857 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012997 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.026704 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037910 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.052112 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.035778 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.050141 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.025672 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027296 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.018231 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.025032 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.031182 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.023347 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.029170 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.011869 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.012466 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.012871 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.019872 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015264 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.013553 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012347 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.012815 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013131 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016202 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012793 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015407 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.018399 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.026195 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.034561 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.025341 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033956 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.015671 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.013553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.191209 Printed all double excitations greater than 0.011729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5966 % Double Excitation Contribution : 8.4034 % ||T1||/||T2|| : 3.3015 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 | | -0.527806 | | 2 3 | 2 1 | 97 | | 0.362102 | | 3 2 | 1 1 | 65 | | 0.527806 | | 3 2 | 2 1 | 66 | | -0.362102 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.012036 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.014086 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.011830 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.011903 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.025827 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037303 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.051867 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.035579 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.050143 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.025754 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027320 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013144 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016212 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012823 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.025827 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035653 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.047464 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.032227 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.043136 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.020804 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022031 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013083 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.017268 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.016347 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024686 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.033486 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.024678 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033402 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.015506 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018664 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.016131 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.021492 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.017845 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.031138 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.013794 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.014433 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.021630 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.025573 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.025827 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035653 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.047464 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.032227 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.043136 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.020804 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.022031 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.012396 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.012797 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.019761 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.015187 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.017268 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018664 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012117 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.013033 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013319 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.012868 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.016131 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.021492 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.017845 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.031138 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.013794 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.014433 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.021630 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.025573 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.017996 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024686 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.030927 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.023080 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.029041 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.011913 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015346 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.013033 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013319 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.012036 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.014086 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.011830 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.011903 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013083 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.025827 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037303 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.051867 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.035579 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.050143 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.025754 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027320 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.017996 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.024686 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.030927 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.023080 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.029041 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.011914 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.012396 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.012797 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.019761 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015187 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.013033 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012117 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.012868 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.013144 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016212 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012823 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015346 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.016347 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024686 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.033486 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.024678 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.033403 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.015506 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.013033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.191412 Printed all double excitations greater than 0.011595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3621 % Double Excitation Contribution : 8.6379 % ||T1||/||T2|| : 3.2522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.402926 | | 2 3 | 2 1 | 97 | | 0.501920 | | 2 3 | 4 1 | 99 | | 0.195794 | | 3 2 | 1 1 | 65 | | 0.402972 | | 3 2 | 2 1 | 66 | | 0.501979 | | 3 2 | 4 1 | 68 | | 0.195817 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.021104 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.028580 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.041472 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.026532 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.039148 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.021806 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.020971 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.012067 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.020449 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025685 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.037772 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.022859 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.033245 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.018250 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.016574 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.024374 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.023650 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.036298 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.048441 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.034420 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.047397 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.023764 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.026144 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012646 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.015641 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012068 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.014896 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.014972 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | 0.013649 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.015197 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.013003 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.018897 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.012964 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.025349 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.016256 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.019884 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.020447 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025682 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.037767 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.022856 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.033241 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.018248 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.016572 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.012194 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | -0.014827 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.019313 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.017084 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.028882 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.012667 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.014343 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.020829 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.024371 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.026141 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012644 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.015639 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012066 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.013005 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.018899 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.012966 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.025352 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.016257 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.019886 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.013242 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.021251 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.034554 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.043363 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.031246 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.040402 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.018746 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.021066 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.012613 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.021102 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.028576 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.041467 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.026529 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.039144 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.021803 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.020968 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.021248 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.034549 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.043358 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.031242 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.040397 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.018744 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.012196 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | -0.014829 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.019315 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.017086 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.028885 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.012669 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.014345 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.020831 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.014765 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.017156 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | 0.014236 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.017656 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.012066 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | 0.013240 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.021064 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | -0.012611 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.023647 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.036294 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.048435 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.034416 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.047392 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.023761 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.014894 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.014971 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | 0.013648 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.015195 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.014764 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.017154 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | 0.014234 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.017654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.191167 Printed all double excitations greater than 0.011756 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= 0.317560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316265 8.606010 2 0.317603 8.642406 Converged root to diff. -0.000043 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.054444617240136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6017 % Double Excitation Contribution : 8.3983 % ||T1||/||T2|| : 3.3026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.525778 | | 2 3 | 2 1 | 97 | | -0.363860 | | 3 2 | 1 1 | 65 | | 0.525778 | | 3 2 | 2 1 | 66 | | -0.363860 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.011914 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.013993 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.011766 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.011883 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.026116 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037127 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.051215 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.035205 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.049698 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.025584 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027199 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013117 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016209 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012840 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.025082 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034655 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.046251 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.031456 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042408 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.020552 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021797 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012999 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.017294 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018088 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025760 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.034034 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.025008 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033679 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.015620 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018842 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.011630 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.015647 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.020907 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.017453 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.030526 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.013571 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.014246 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.021380 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.025373 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.025082 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034655 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.046251 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.031456 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042408 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.020552 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.021797 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.012195 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.012667 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.019596 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.015162 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.017294 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.018842 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011630 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012277 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.014629 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.014119 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.012479 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.015647 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.020907 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.017453 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.030526 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.013571 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.014246 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.021380 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.025373 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.017881 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024548 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.030600 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.022983 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028866 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.011821 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015333 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.014629 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.014119 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.011914 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.013993 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.011766 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.011883 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012999 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.026116 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037127 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.051215 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.035205 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049698 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.025584 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027199 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.017881 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024548 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.030600 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.022983 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028866 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.011821 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.012195 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.012667 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.019596 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015162 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.013426 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012277 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.012479 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013117 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016209 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012840 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015333 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.018088 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025760 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.034034 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.025008 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033679 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.015620 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.013426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.191418 Printed all double excitations greater than 0.011592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8012 % Double Excitation Contribution : 8.1988 % ||T1||/||T2|| : 3.3462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | -0.528440 | | 2 3 | 2 1 | 97 | | 0.362389 | | 3 2 | 1 1 | 65 | | 0.528440 | | 3 2 | 2 1 | 66 | | -0.362389 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.011953 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.014047 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.011807 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.011926 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.025122 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036450 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.050937 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.034986 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.049692 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.025661 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027220 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013129 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016218 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012869 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.025122 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034733 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.046430 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.031572 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042635 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.020709 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021924 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013087 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.017205 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.015913 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024184 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.032942 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.024328 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033124 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.015454 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018593 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.011474 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.015716 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.021015 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.017524 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.030672 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.013642 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.014299 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.021474 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.025484 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.025122 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.034733 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.046430 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.031572 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.042635 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.020709 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021924 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.012133 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.012596 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | -0.019490 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.015086 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.017205 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018593 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.011474 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012063 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | 0.012914 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.013270 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.012529 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.015716 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.021015 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.017524 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.030672 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.013642 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.014299 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.021474 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.025484 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.017630 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024184 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.030338 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.022706 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028738 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.011865 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015273 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.012914 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.013270 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.011953 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.014047 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.011807 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.011926 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013087 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.025122 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.036450 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.050937 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.034986 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.049692 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.025661 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.027220 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.017630 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.024184 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.030338 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.022706 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.028738 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.011865 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.012133 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.012596 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.019490 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015086 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.012914 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012063 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.012529 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.013129 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016218 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012869 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015273 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.015913 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.024184 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.032942 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.024328 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.033124 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.015454 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | 0.012914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.191626 Printed all double excitations greater than 0.011453 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.316265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316265 8.605997 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.055782619968895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6050 % Double Excitation Contribution : 8.3950 % ||T1||/||T2|| : 3.3033 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 | | 0.525777 | | 2 3 | 2 1 | 97 | | -0.363869 | | 3 2 | 1 1 | 65 | | 0.525777 | | 3 2 | 2 1 | 66 | | -0.363869 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.011911 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.013990 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.011763 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.011882 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.026100 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037109 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.051195 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.035195 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.049690 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.025579 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027198 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013117 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016210 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012840 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.025067 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034640 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.046234 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.031448 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042401 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.020548 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.021797 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013001 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.017293 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.018082 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025750 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.034027 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.025002 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.033677 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.015619 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018842 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.011630 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.015642 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.020896 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.017445 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.030516 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.013566 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.014242 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.021375 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.025369 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.025067 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034640 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.046234 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.031448 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.042401 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.020548 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.021797 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.012193 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | -0.012663 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.019593 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.015160 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.017293 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.018842 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011630 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.012279 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.014630 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.014121 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.012472 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.015642 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.020896 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.017445 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.030516 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.013566 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.014242 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.021375 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.025369 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.017874 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024541 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.030595 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.022978 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.028864 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.011820 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015333 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.014630 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.014121 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.011911 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.013990 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.011763 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.011882 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.013001 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.026100 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.037109 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.051195 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.035195 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.049690 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.025579 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027198 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.017874 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024541 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.030595 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.022978 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.028864 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.011820 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.012193 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.012663 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.019593 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015160 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.013429 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.012279 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.012472 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013117 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.016210 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012840 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.015333 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.018082 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025750 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.034027 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.025002 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.033677 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.015619 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.013429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.191421 Printed all double excitations greater than 0.011590 ******************************************************************************* -------------------------- 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= 0.390267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3137581513 8.5377936030 2 0.3173229973 8.6347979985 3 0.3885407015 10.5727303099 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.058289063781928 @@ 4 2 -107.054724217732854 @@ 4 3 -106.983506513537293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1818 % Double Excitation Contribution (+/-): 0.6930 % / 2.1252 % ||T1||/||T2|| : 5.8723 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 | | 0.530040 | | 2 3 | 2 1 | 97 | | -0.378664 | | 3 2 | 1 1 | 65 | | 0.530040 | | 3 2 | 2 1 | 66 | | -0.378665 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007065 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012902 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018643 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.025959 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.017812 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.025167 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.012948 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013744 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008181 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011784 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008502 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016988 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.018619 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.023239 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.012065 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.015766 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018461 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021398 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.008862 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.010384 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009164 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010973 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007756 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009056 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.008462 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012747 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.017425 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012763 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017463 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.008184 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009785 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.007591 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.008098 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.009717 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.010735 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.008314 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.008972 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.013995 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.015618 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.006905 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.007269 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009461 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010869 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011098 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.012853 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011784 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016988 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.023239 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.015766 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021398 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.010384 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010973 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.006729 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.008992 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.010353 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006907 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007957 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007756 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009056 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009785 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.007302 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007605 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.007591 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.008098 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.009717 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.010735 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.008314 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.008972 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013995 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.015618 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.006905 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.007269 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009461 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010869 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011098 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.012853 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007342 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011455 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.010053 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.015231 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.006830 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.011479 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012404 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014793 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007888 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.007302 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007605 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007065 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012902 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018643 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.025959 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.017812 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025167 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.012948 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013744 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008502 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007342 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011455 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.015231 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011479 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014793 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.006729 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.008992 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.010353 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006907 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007957 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008181 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007888 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008462 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012747 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.017425 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.012763 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017463 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.008184 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.018619 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.010053 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.012065 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.006830 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018462 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012404 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.008862 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9320 Printed all single excitations greater than 0.197162 Printed all double excitations greater than 0.006715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0593 % Double Excitation Contribution (+/-): 0.7291 % / 2.2116 % ||T1||/||T2|| : 5.7450 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 | | -0.542533 | | 2 3 | 2 1 | 97 | | 0.372911 | | 3 2 | 1 1 | 65 | | 0.542524 | | 3 2 | 2 1 | 66 | | -0.372905 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007240 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.013780 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019567 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.026933 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.018480 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.025937 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.013301 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014129 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008396 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012156 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009065 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017515 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.019582 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.023921 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.012692 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.016213 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.019359 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021943 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.009187 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.010616 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009571 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011219 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007637 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.008910 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009380 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.013344 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.017710 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012932 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017450 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.008098 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009728 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.007804 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.008318 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.009981 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.011037 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.008536 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.009198 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.014369 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.016021 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.007087 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.007431 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009686 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.011128 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011362 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013153 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.012156 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017516 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.023922 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.016213 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021943 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.010617 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011220 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.008887 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.010220 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007843 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.007637 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.008910 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009728 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.007474 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007320 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.007804 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.008318 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.009981 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.011036 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.008535 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.009198 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.014369 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.016021 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.007087 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.007431 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009686 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011127 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011362 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.013153 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007328 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011479 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.010341 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.015139 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.007059 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.011479 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012759 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014617 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007768 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.007474 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007320 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.007240 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.013780 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019567 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.026934 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.018481 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.025937 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.013302 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014129 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009065 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007329 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011480 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.015139 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.011479 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014618 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.008887 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.010220 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007843 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008396 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007768 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009380 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013344 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.017711 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.012932 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017450 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.008098 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.019583 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.010341 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.012693 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.007059 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.019359 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012759 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.009187 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.197037 Printed all double excitations greater than 0.006859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8338 % Double Excitation Contribution (+/-): 0.9143 % / 2.2519 % ||T1||/||T2|| : 5.5302 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 | | 0.428010 | | 2 3 | 2 1 | 97 | | 0.504122 | | 2 3 | 4 1 | 99 | | 0.202857 | | 3 2 | 1 1 | 65 | | 0.427901 | | 3 2 | 2 1 | 66 | | 0.503986 | | 3 2 | 4 1 | 68 | | 0.202804 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010858 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015806 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.022076 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014447 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.020877 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.011521 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011174 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010028 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.024295 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014910 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.018963 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.020157 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015233 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012772 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.016138 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.017821 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.008347 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.009623 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007524 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008877 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.010495 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.012243 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.012601 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017092 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.024209 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.016706 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023630 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.011971 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.013051 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007840 | | 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | -0.007618 | | 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.007570 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.009173 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.010018 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.012297 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.013452 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007526 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008647 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009163 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010559 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010031 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014914 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.020162 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.012775 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017826 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.009626 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008880 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | 0.007490 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.008719 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.009666 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.007772 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.008596 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.012811 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.014509 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.007206 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.009039 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.010463 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.010498 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.012246 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.013055 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007843 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.009171 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.010016 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.012294 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.013448 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007524 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008645 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009160 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010557 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.012216 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015271 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.019463 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.021612 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008029 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.014764 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.017096 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.020016 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.008024 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.009462 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.008634 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.010464 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010861 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015810 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.022082 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.014450 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.020882 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.011524 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011177 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.024301 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.012219 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015276 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.021618 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.014768 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.020022 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.009464 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | 0.007488 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.008717 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.009664 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.007770 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.008593 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.012807 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.014506 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.007204 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.009037 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.010460 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.008766 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.008936 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.010467 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.012604 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017097 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.024215 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.016711 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023636 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.011974 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.018967 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.019468 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.015237 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008031 | | 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | -0.007620 | | 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.007572 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.008768 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.016142 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.017101 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.008938 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.008349 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.008026 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007526 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.008636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196808 Printed all double excitations greater than 0.007118 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= 0.388541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313741 8.537330 2 0.317329 8.634967 3 0.388547 10.572891 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.983500601651699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1818 % Double Excitation Contribution (+/-): 0.6930 % / 2.1252 % ||T1||/||T2|| : 5.8723 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 | | 0.530048 | | 2 3 | 2 1 | 97 | | -0.378661 | | 3 2 | 1 1 | 65 | | 0.530041 | | 3 2 | 2 1 | 66 | | -0.378657 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007065 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012902 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018642 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.025958 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.017811 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.025166 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.012947 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013744 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008181 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011784 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008501 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016988 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.018619 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.023238 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.012064 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.015766 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018461 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021397 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.008862 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.010384 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009164 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010973 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007756 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009056 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.008462 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012747 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.017425 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012763 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017463 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.008184 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009785 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.007590 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.008098 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.009717 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.010735 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.008314 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.008972 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.013995 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.015618 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.006905 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.007269 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009461 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010869 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011099 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.012853 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011784 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016988 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.023238 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.015766 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021398 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.010384 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010973 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | 0.006730 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.008992 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.010353 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006907 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007957 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007756 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009056 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009785 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.007302 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007605 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.007590 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.008098 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.009717 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.010735 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.008314 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.008972 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013995 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.015618 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.006904 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.007269 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009461 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010869 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011098 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.012853 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007342 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011456 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.010053 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.015231 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.006831 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.011479 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012404 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014793 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007888 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.007301 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007605 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007065 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012902 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018642 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.025959 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.017812 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.025167 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.012948 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013744 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008502 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007342 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011456 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.015231 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011479 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014793 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.006729 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.008992 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.010353 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006907 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007957 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008181 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007888 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008462 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012747 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.017425 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.012763 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017463 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.008184 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.018619 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.010053 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.012065 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.006831 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018462 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012404 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.008862 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9320 Printed all single excitations greater than 0.197162 Printed all double excitations greater than 0.006715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0614 % Double Excitation Contribution (+/-): 0.7285 % / 2.2102 % ||T1||/||T2|| : 5.7471 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 | | -0.542560 | | 2 3 | 2 1 | 97 | | 0.372878 | | 3 2 | 1 1 | 65 | | 0.542560 | | 3 2 | 2 1 | 66 | | -0.372878 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007239 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.013773 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019556 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.026920 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.018473 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.025933 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.013300 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014127 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008394 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.012146 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009058 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017504 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.019570 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.023910 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.012683 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.016205 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.019351 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021939 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.009185 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.010616 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009567 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011218 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007635 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.008908 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009375 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.013338 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.017702 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012926 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017445 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.008096 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009726 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.007798 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.008313 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.009975 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.011031 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.008532 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.009194 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.014363 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.016016 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.007085 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.007429 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009684 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.011125 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011360 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013151 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.012146 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017504 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.023910 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.016205 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021939 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.010616 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011218 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.008883 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.010216 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007841 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.007635 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.008908 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009726 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.007475 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007318 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.007798 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.008313 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.009975 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.011031 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.008532 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.009194 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.014363 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.016016 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.007085 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.007429 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009684 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011125 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011360 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.013151 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007323 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011473 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.010332 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.015132 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.007054 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.011474 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012753 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014615 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007767 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.007475 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007318 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.007239 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.013773 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019556 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.026920 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.018473 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.025933 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.013300 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014127 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009058 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007323 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011473 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.015132 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.011474 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014615 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.008883 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.010216 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007841 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008394 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007767 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009375 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013338 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.017702 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.012926 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017445 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.008096 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.019570 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.010332 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.012683 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.007054 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.019351 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012753 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.009185 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.197039 Printed all double excitations greater than 0.006857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8363 % Double Excitation Contribution (+/-): 0.9135 % / 2.2502 % ||T1||/||T2|| : 5.5325 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 | | 0.428030 | | 2 3 | 2 1 | 97 | | 0.504113 | | 2 3 | 4 1 | 99 | | 0.202865 | | 3 2 | 1 1 | 65 | | 0.427922 | | 3 2 | 2 1 | 66 | | 0.503977 | | 3 2 | 4 1 | 68 | | 0.202813 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010849 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015798 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.022063 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014438 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.020871 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.011519 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011173 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010019 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.024277 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014899 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.018953 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.020144 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015227 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012765 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.016135 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.017815 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.008346 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.009622 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007525 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008875 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.010493 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.012241 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.012595 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.017082 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.024196 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.016697 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023623 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.011968 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.013048 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.007839 | | 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | -0.007617 | | 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.007571 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.009167 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.010012 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.012291 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.013446 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007524 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008644 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009161 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010557 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010022 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014903 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.020149 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.012768 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017819 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.009624 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008877 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | 0.007486 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.008713 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.009661 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.007769 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.008592 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.012806 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.014504 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.007204 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | 0.009036 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.010460 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.010495 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.012244 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.013052 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.007841 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.009165 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.010010 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.012288 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.013442 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007522 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008642 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009158 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010554 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.012208 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.015261 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.019452 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.021602 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008022 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.014757 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.017089 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.020011 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.008022 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.009460 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.008631 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.010462 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010852 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015801 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.022069 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.014441 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.020876 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.011522 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011176 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.024284 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.012212 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.015265 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.021608 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.014761 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.020017 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.009462 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | 0.007484 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.008711 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.009658 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.007767 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.008589 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.012803 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.014500 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.007202 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.009034 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.010457 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.008765 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.008935 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.010465 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.012598 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.017087 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.024203 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.016701 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023629 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.011972 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.018957 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.019457 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.015231 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008025 | | 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | -0.007619 | | 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.007573 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.008767 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.016140 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.017094 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.008937 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.008348 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | 0.008024 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007526 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.008633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196811 Printed all double excitations greater than 0.007115 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= 0.317329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313776 8.538293 2 0.317357 8.635725 Converged root to diff. -0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.054690140598595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2591 % Double Excitation Contribution (+/-): 0.6725 % / 2.0684 % ||T1||/||T2|| : 5.9569 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 | | 0.530233 | | 2 3 | 2 1 | 97 | | -0.378782 | | 3 2 | 1 1 | 65 | | 0.530232 | | 3 2 | 2 1 | 66 | | -0.378782 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007039 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012532 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018194 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.025468 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.017496 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024917 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.012890 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013681 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008177 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011359 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008220 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016477 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.018112 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.022691 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.011758 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.015414 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018182 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021127 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.008803 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.010328 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009100 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010908 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007718 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009018 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.008224 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012468 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.017125 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012568 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017304 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.008152 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009741 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.007354 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.007884 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.009468 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.010490 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.008134 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.008805 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.013738 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.015373 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.006824 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.007196 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009372 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010783 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011042 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.012798 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011359 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016477 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.022691 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.015414 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021127 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.010328 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010908 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.008840 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.010208 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006849 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007900 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007718 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009018 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009741 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.007213 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007562 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.007354 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.007884 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.009468 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.010490 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.008134 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.008805 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013738 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.015373 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.006824 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.007196 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009372 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010783 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011042 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.012798 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007075 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011147 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.009801 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.014906 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.006685 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.011267 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012232 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014626 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007844 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.007213 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007562 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007039 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012532 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018194 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.025468 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.017496 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024917 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.012890 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013681 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008220 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007075 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011147 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014906 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011267 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014626 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.008840 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.010208 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006849 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007900 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008177 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007844 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008224 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012468 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.017125 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.012568 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017304 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.008152 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.018112 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.009801 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.011758 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.006685 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018182 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012232 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.008803 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.197240 Printed all double excitations greater than 0.006622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1383 % Double Excitation Contribution (+/-): 0.7072 % / 2.1544 % ||T1||/||T2|| : 5.8262 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 | | -0.542900 | | 2 3 | 2 1 | 97 | | 0.372901 | | 3 2 | 1 1 | 65 | | 0.542899 | | 3 2 | 2 1 | 66 | | -0.372901 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007218 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.013453 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019135 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.026439 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.018164 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.025688 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.013247 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014068 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006788 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008394 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011728 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008770 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017002 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.019057 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.023372 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.012373 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.015857 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.019070 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021672 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.009129 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.010564 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009505 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011156 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007598 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.008871 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.009202 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.013097 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.017416 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012743 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017290 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.008065 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009683 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.007558 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.008096 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.009721 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.010784 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.008353 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.009028 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.014104 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.015770 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.007006 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.007360 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.009597 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.011041 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011307 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013100 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.011728 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017002 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.023372 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.015857 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021672 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.010564 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011156 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | -0.008731 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | 0.010069 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007785 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.007598 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.008871 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009683 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | -0.007400 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007278 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.007558 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.008096 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.009721 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.010784 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.008353 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.009028 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.014104 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.015770 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.007006 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.007360 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009597 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.011041 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011307 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.013100 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007069 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011186 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.010078 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.014823 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.006913 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.011276 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012581 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014453 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007725 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.007400 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007278 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.007218 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.013453 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019135 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.026439 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.018164 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.025688 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.013247 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014068 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008770 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007069 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011186 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.014823 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.011276 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.014453 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.008731 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.010069 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007785 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.006788 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008394 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007725 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009202 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013097 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.017416 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.012743 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.017290 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.008065 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.019057 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.010078 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.012373 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.006913 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.019070 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.012581 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.009129 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.197118 Printed all double excitations greater than 0.006767 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313773 8.538188 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.058274581539422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2622 % Double Excitation Contribution (+/-): 0.6716 % / 2.0661 % ||T1||/||T2|| : 5.9604 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 | | 0.530250 | | 2 3 | 2 1 | 97 | | -0.378782 | | 3 2 | 1 1 | 65 | | 0.530249 | | 3 2 | 2 1 | 66 | | -0.378782 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.007037 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.012514 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018169 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.025440 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.017481 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024906 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.012886 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013678 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.008177 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.011343 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008208 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016458 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.018087 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.022667 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.011745 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.015401 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018169 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.021115 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.008799 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.010324 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009097 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010906 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007717 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009017 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.008218 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012458 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.017113 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012560 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017301 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.008151 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.009741 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.007346 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.007875 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.009455 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.010476 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.008125 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.008796 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.013726 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.015360 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.006818 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.007192 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009367 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010777 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011038 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.012793 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.011343 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016458 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.022667 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.015401 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021115 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.010324 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010906 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.008836 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.010203 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006847 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007898 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007717 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009017 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009741 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.007213 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.007564 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.007346 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.007875 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.009455 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.010476 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.008125 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.008796 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013726 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.015360 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.006818 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.007192 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009367 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010777 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011038 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.012793 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.007069 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011139 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.009790 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.014897 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.006678 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.011261 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.012225 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.014622 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.007844 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.007213 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.007564 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.007037 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.012515 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018169 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.025440 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.017481 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024906 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.012886 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013678 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.008208 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | -0.007069 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011139 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014897 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011261 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.014622 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.008836 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.010203 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006847 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007898 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008177 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007844 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008218 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012458 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.017113 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.012560 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017301 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.008151 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.018087 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.009790 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.011745 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.006678 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018169 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.012225 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.008799 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.197243 Printed all double excitations greater than 0.006618 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9891083971 Total MP2 energy: -107.3611237810 Total CC2 energy: -107.3652774871 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2290851 | 6.23372 | 50278.376 | 92.02 | | ^1A1 | 2 | 0.2864725 | 7.79531 | 62873.444 | 92.34 | | ^1A1 | 3 | 0.2922864 | 7.95352 | 64149.441 | 91.27 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2282096 | 6.20990 | 50086.228 | 96.80 | | ^3A1 | 2 | 0.2816062 | 7.66290 | 61805.422 | 97.40 | | ^3A1 | 3 | 0.2851273 | 7.75871 | 62578.198 | 97.25 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2215315 | 6.02818 | 48620.551 | 91.95 | | ^1B1 | 2 | 0.2951824 | 8.03232 | 64785.056 | 92.11 | | ^1B1 | 3 | 0.3020127 | 8.21818 | 66284.116 | 92.14 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2210676 | 6.01556 | 48518.729 | 97.07 | | ^3B1 | 2 | 0.2942194 | 8.00612 | 64573.700 | 96.94 | | ^3B1 | 3 | 0.3000340 | 8.16434 | 65849.858 | 97.10 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2215315 | 6.02818 | 48620.551 | 91.95 | | ^1B2 | 2 | 0.2951824 | 8.03232 | 64785.056 | 92.11 | | ^1B2 | 3 | 0.3020127 | 8.21818 | 66284.116 | 92.14 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2210676 | 6.01556 | 48518.729 | 97.07 | | ^3B2 | 2 | 0.2942194 | 8.00612 | 64573.700 | 96.94 | | ^3B2 | 3 | 0.3000340 | 8.16434 | 65849.858 | 97.10 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2864727 | 7.79532 | 62873.497 | 92.04 | | ^1A2 | 2 | 0.2876820 | 7.82823 | 63138.900 | 92.29 | | ^1A2 | 3 | 0.3527077 | 9.59766 | 77410.386 | 91.73 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2851250 | 7.75864 | 62577.695 | 97.25 | | ^3A2 | 2 | 0.2874283 | 7.82132 | 63083.213 | 97.12 | | ^3A2 | 3 | 0.3521615 | 9.58280 | 77290.509 | 96.89 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.1361923491 2 ^1A1 -107.0788049936 3 ^1A1 -107.0729911263 1 ^3A1 -107.1370678387 2 ^3A1 -107.0836712633 3 ^3A1 -107.0801502347 1 ^1B1 -107.1437459529 2 ^1B1 -107.0700950515 3 ^1B1 -107.0632648309 1 ^3B1 -107.1442098916 2 ^3B1 -107.0710580565 3 ^3B1 -107.0652434530 1 ^1B2 -107.1437459529 2 ^1B2 -107.0700950515 3 ^1B2 -107.0632648309 1 ^3B2 -107.1442098916 2 ^3B2 -107.0710580565 3 ^3B2 -107.0652434530 1 ^1A2 -107.0788047520 2 ^1A2 -107.0775954885 3 ^1A2 -107.0125698115 1 ^3A2 -107.0801525276 2 ^3A2 -107.0778492182 3 ^3A2 -107.0131160152 Total SCF energy: -106.9891083971 Total RSTAR energy: -107.3652774871 Total CCSD energy: -107.3612284478 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2698066 | 7.34181 | 59215.713 | 95.37 | | ^1A1 | 2 | 0.3177226 | 8.64567 | 69732.040 | 95.26 | | ^1A1 | 3 | 0.3336694 | 9.07961 | 73231.962 | 95.13 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2675772 | 7.28115 | 58726.407 | 98.36 | | ^3A1 | 2 | 0.3085301 | 8.39553 | 67714.533 | 98.60 | | ^3A1 | 3 | 0.3143774 | 8.55465 | 68997.870 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2562603 | 6.97320 | 56242.636 | 95.16 | | ^1B1 | 2 | 0.3328192 | 9.05647 | 73045.360 | 95.41 | | ^1B1 | 3 | 0.3366344 | 9.16029 | 73882.705 | 95.31 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2537123 | 6.90386 | 55683.405 | 98.40 | | ^3B1 | 2 | 0.3304636 | 8.99237 | 72528.385 | 98.44 | | ^3B1 | 3 | 0.3331005 | 9.06413 | 73107.115 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2562603 | 6.97320 | 56242.636 | 95.16 | | ^1B2 | 2 | 0.3328192 | 9.05647 | 73045.360 | 95.41 | | ^1B2 | 3 | 0.3366344 | 9.16029 | 73882.705 | 95.31 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2537123 | 6.90386 | 55683.405 | 98.40 | | ^3B2 | 2 | 0.3304636 | 8.99237 | 72528.385 | 98.44 | | ^3B2 | 3 | 0.3331005 | 9.06413 | 73107.115 | 98.45 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3177237 | 8.64570 | 69732.283 | 95.12 | | ^1A2 | 2 | 0.3189980 | 8.68038 | 70011.968 | 95.36 | | ^1A2 | 3 | 0.3912240 | 10.64575 | 85863.736 | 95.28 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3143765 | 8.55462 | 68997.677 | 98.51 | | ^3A2 | 2 | 0.3185624 | 8.66852 | 69916.360 | 98.44 | | ^3A2 | 3 | 0.3902671 | 10.61971 | 85653.737 | 98.41 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0914218044 2 ^1A1 -107.0435058913 3 ^1A1 -107.0275590743 1 ^3A1 -107.0936512448 2 ^3A1 -107.0526983291 3 ^3A1 -107.0468510159 1 ^1B1 -107.1049681393 2 ^1B1 -107.0284092937 3 ^1B1 -107.0245940719 1 ^3B1 -107.1075161849 2 ^3B1 -107.0307648081 3 ^3B1 -107.0281279198 1 ^1B2 -107.1049681393 2 ^1B2 -107.0284092937 3 ^1B2 -107.0245940719 1 ^3B2 -107.1075161849 2 ^3B2 -107.0307648081 3 ^3B2 -107.0281279198 1 ^1A2 -107.0435047864 2 ^1A2 -107.0422304447 3 ^1A2 -106.9700044765 1 ^3A2 -107.0468518990 2 ^3A2 -107.0426660704 3 ^3A2 -106.9709613037 Total SCF energy: -106.9891083971 Total RSTAR energy: -107.3612284478 Total CC3 energy: -107.3720472150 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2647973 | 7.20550 | 58116.289 | 91.12 | | ^1A1 | 2 | 0.3162633 | 8.60596 | 69411.770 | 91.90 | | ^1A1 | 3 | 0.3291364 | 8.95626 | 72237.084 | 90.52 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2631933 | 7.16186 | 57764.263 | 96.48 | | ^3A1 | 2 | 0.3088889 | 8.40530 | 67793.284 | 97.44 | | ^3A1 | 3 | 0.3137684 | 8.53807 | 68864.194 | 97.26 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2532752 | 6.89197 | 55587.480 | 91.29 | | ^1B1 | 2 | 0.3294831 | 8.96569 | 72313.190 | 91.49 | | ^1B1 | 3 | 0.3349404 | 9.11419 | 73510.913 | 91.60 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2516301 | 6.84720 | 55226.417 | 96.90 | | ^3B1 | 2 | 0.3277785 | 8.91931 | 71939.071 | 96.85 | | ^3B1 | 3 | 0.3319944 | 9.03403 | 72864.354 | 97.01 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2532752 | 6.89197 | 55587.480 | 91.29 | | ^1B2 | 2 | 0.3294831 | 8.96569 | 72313.190 | 91.49 | | ^1B2 | 3 | 0.3349404 | 9.11419 | 73510.913 | 91.60 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2516301 | 6.84720 | 55226.417 | 96.90 | | ^3B2 | 2 | 0.3277785 | 8.91931 | 71939.071 | 96.85 | | ^3B2 | 3 | 0.3319944 | 9.03403 | 72864.354 | 97.01 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3162646 | 8.60600 | 69412.055 | 91.60 | | ^1A2 | 2 | 0.3176026 | 8.64241 | 69705.712 | 91.80 | | ^1A2 | 3 | 0.3892608 | 10.59233 | 85432.868 | 91.36 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3137726 | 8.53819 | 68865.132 | 97.26 | | ^3A2 | 2 | 0.3173571 | 8.63573 | 69651.826 | 97.14 | | ^3A2 | 3 | 0.3885466 | 10.57289 | 85276.124 | 96.84 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.1072499175 2 ^1A1 -107.0557839196 3 ^1A1 -107.0429108388 1 ^3A1 -107.1088538652 2 ^3A1 -107.0631582832 3 ^3A1 -107.0582788565 1 ^1B1 -107.1187720186 2 ^1B1 -107.0425640752 3 ^1B1 -107.0371068479 1 ^3B1 -107.1204171402 2 ^3B1 -107.0442686868 3 ^3B1 -107.0400527874 1 ^1B2 -107.1187720186 2 ^1B2 -107.0425640752 3 ^1B2 -107.0371068479 1 ^3B2 -107.1204171402 2 ^3B2 -107.0442686868 3 ^3B2 -107.0400527874 1 ^1A2 -107.0557826200 2 ^1A2 -107.0544446172 3 ^1A2 -106.9827864218 1 ^3A2 -107.0582745815 2 ^3A2 -107.0546901406 3 ^3A2 -106.9835006017 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 62022.061 15665.409 Date and time (Linux) : Thu Jan 23 11:52:53 2020 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 17 hours 13 minutes 47 seconds Total wall time used in DALTON: 4 hours 21 minutes 7 seconds Date and time (Linux) : Thu Jan 23 11:52:53 2020 Host name : nazare066.cluster