************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 21:40:54 2020 Host name : nazare082.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ-FC 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 .FREEZE 2 0 *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 2.400 ******************************************************************* *********** 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 0.64727254 Isotope 1 3 : 0.00000000 0.00000000 -1.75272746 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 12.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.7527274578 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6472725422 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 : 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 8.264523 0.000000 1.000000 0.000000 IC 8.264523 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 61150.42 MHz ( 2.039758 cm-1) @ Nuclear repulsion energy : 11.250000000000 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 0.56727051 1.44185772 4.80951964 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 3.52 seconds Total CPU time used in HERMIT: 3.76 seconds Total wall time used in HERMIT: 1.26 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 -26.383250 -2.556556 -1.569829 -0.693797 -0.180469 -0.105298 Huckel EWMO eigenvalues for symmetry : 2 -0.739041 -0.120959 Huckel EWMO eigenvalues for symmetry : 3 -0.739041 -0.120959 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 21:40:55 2020 Host name : nazare082.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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.24 seconds WALL time used in FORMSUP is 0.66 seconds @ 1 -106.822003745 1.92D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.971040 @ MULPOP Li 0.91; F -0.91; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.925422705 8.01D-01 -1.03D-01 4 1 1 0 Virial theorem: -V/T = 2.007448 @ MULPOP Li 0.53; F -0.53; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.946560503 1.36D-01 -2.11D-02 4 1 1 0 Virial theorem: -V/T = 1.993893 @ MULPOP Li 0.53; F -0.53; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.948121551 2.69D-02 -1.56D-03 4 1 1 0 Virial theorem: -V/T = 1.995425 @ MULPOP Li 0.50; F -0.50; ----------------------------------------------------------------------------- @ 5 -106.948277661 6.26D-03 -1.56D-04 4 1 1 0 Virial theorem: -V/T = 1.995409 @ MULPOP Li 0.50; F -0.50; ----------------------------------------------------------------------------- @ 6 -106.948287340 1.43D-03 -9.68D-06 4 1 1 0 Virial theorem: -V/T = 1.995422 @ MULPOP Li 0.50; F -0.50; ----------------------------------------------------------------------------- @ 7 -106.948287815 2.32D-04 -4.75D-07 4 1 1 0 Virial theorem: -V/T = 1.995426 @ MULPOP Li 0.50; F -0.50; ----------------------------------------------------------------------------- @ 8 -106.948287822 2.80D-05 -6.95D-09 4 1 1 0 Virial theorem: -V/T = 1.995426 @ MULPOP Li 0.50; F -0.50; ----------------------------------------------------------------------------- @ 9 -106.948287822 3.36D-06 -1.09D-10 4 1 1 0 Virial theorem: -V/T = 1.995426 @ MULPOP Li 0.50; F -0.50; ----------------------------------------------------------------------------- @ 10 -106.948287822 6.98D-07 -1.38D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.948287822311 6.98D-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 -26.12289509 -2.39659022 -1.40919540 -0.53028018 -0.00006355 0.04885532 0.05994304 0.13703152 0.17117656 0.18792845 0.22205709 0.35129962 0.43364887 0.45329118 0.46534244 0.50905945 0.62336281 0.73611956 0.82191419 0.92127321 1.00528903 1.11538075 1.21778839 1.25578544 2 B1 -0.51354777 0.03404460 0.11617162 0.19882935 0.31005167 0.46327800 0.49515990 0.58586129 0.67519271 0.94082948 1.09014318 1.25538662 1.36441294 1.36997702 1.48066968 1.56157516 1.94460714 2.53278922 3.10317835 4.38901530 4.77666995 3 B2 -0.51354777 0.03404460 0.11617162 0.19882935 0.31005167 0.46327800 0.49515990 0.58586129 0.67519271 0.94082948 1.09014318 1.25538662 1.36441294 1.36997702 1.48066968 1.56157516 1.94460714 2.53278922 3.10317835 4.38901530 4.77666995 4 A2 0.17117656 0.46534244 0.50905945 1.00528903 1.21778839 1.25578544 1.33651817 1.99541293 2.31620282 4.84121151 5.88158383 12.09484695 12.10034177 15.22076967 15.54591439 31.84506710 E(LUMO) : -0.00006355 au (symmetry 1) - E(HOMO) : -0.51354777 au (symmetry 3) ------------------------------------------ gap : 0.51348422 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.499 0.976 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.948287822311 @ Nuclear repulsion: 11.250000000000 @ Electronic energy: -118.198287822311 @ Final gradient norm: 0.000000698246 Date and time (Linux) : Wed Jan 22 21:40:56 2020 Host name : nazare082.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0000 0.9948 -0.1060 0.0384 0.0042 0.0383 0.0475 2 Li :s 0.0001 0.0222 0.0912 -0.1912 0.1027 0.0836 -0.0528 3 Li :s 0.0003 0.0347 0.0915 -0.1455 10.3485 13.2134 35.8016 4 Li :s 0.0005 -0.0386 -0.0118 0.0622 -18.3570 -24.5897 -63.2216 5 Li :s -0.0000 0.0016 0.0007 -0.0032 2.6798 2.8270 6.2158 6 Li :pz -0.0000 -0.0175 0.0575 -0.1239 -0.0215 0.0047 0.0319 7 Li :pz 0.0004 -0.0248 -0.0422 -0.0236 -0.0101 -0.9260 0.4147 8 Li :pz -0.0000 0.0007 0.0016 0.0222 0.0120 -0.9587 0.9619 9 Li :pz 0.0000 -0.0002 -0.0003 -0.0010 -0.4653 1.3435 -0.6863 10 Li :dxx 0.0000 -0.0007 -0.0031 0.0099 -0.0325 0.0205 -0.0792 11 Li :dyy 0.0000 -0.0007 -0.0031 0.0099 -0.0325 0.0205 -0.0792 12 Li :dzz -0.0000 -0.0072 0.0124 -0.0215 0.0179 -0.2845 0.0371 13 Li :dxx -0.0001 -0.0050 -0.0130 0.0155 0.1494 0.0716 0.3285 14 Li :dyy -0.0001 -0.0050 -0.0130 0.0155 0.1494 0.0716 0.3285 15 Li :dzz 0.0001 -0.0050 -0.0186 0.0070 -0.0013 0.6990 0.1720 16 Li :dxx -0.0001 0.0049 0.0001 -0.0075 1.9888 2.7848 6.9214 17 Li :dyy -0.0001 0.0049 0.0001 -0.0075 1.9888 2.7848 6.9214 18 Li :dzz -0.0001 0.0055 0.0031 0.0116 2.0481 2.5795 6.9008 19 Li :fxxz 0.0000 0.0021 0.0052 0.0018 -0.0065 0.0614 -0.0263 20 Li :fyyz 0.0000 0.0021 0.0052 0.0018 -0.0065 0.0614 -0.0263 21 Li :fzzz -0.0000 -0.0006 0.0114 -0.0115 0.0052 -0.0277 0.0237 22 Li :fxxz -0.0000 0.0014 0.0035 -0.0013 -0.0131 0.1288 -0.0671 23 Li :fyyz -0.0000 0.0014 0.0035 -0.0013 -0.0131 0.1288 -0.0671 24 Li :fzzz -0.0000 0.0019 0.0047 0.0030 -0.0172 0.1431 -0.0800 25 Li :g500 0.0000 0.0004 0.0003 -0.0001 -0.0073 0.0079 -0.0137 26 Li :g500 0.0000 0.0007 0.0005 -0.0002 -0.0146 0.0159 -0.0273 27 Li :g500 0.0000 0.0006 0.0015 0.0005 -0.0030 -0.0406 -0.0131 28 Li :g500 0.0000 0.0004 0.0003 -0.0001 -0.0073 0.0079 -0.0137 29 Li :g500 0.0000 0.0006 0.0015 0.0005 -0.0030 -0.0406 -0.0131 30 Li :g500 0.0000 -0.0002 0.0026 -0.0014 0.0065 -0.0636 0.0096 31 F :s 1.0018 -0.0015 -0.0082 -0.0014 0.0008 -0.0023 0.0025 32 F :s 0.0074 0.0765 0.9387 0.0479 -0.0203 -0.0463 0.0345 33 F :s 0.0002 -0.0021 0.0025 0.0169 -0.0124 0.0318 -0.0324 34 F :s -0.0025 -0.0002 -0.0057 -0.0069 -0.0221 0.0202 -0.0368 35 F :s -0.0043 0.0228 -0.0472 0.0805 0.0237 0.6421 -0.1730 36 F :pz -0.0011 -0.0447 -0.0432 0.9569 0.0002 -0.0280 -0.0013 37 F :pz 0.0005 0.0033 0.0043 0.0042 -0.0118 0.0867 -0.0490 38 F :pz 0.0003 -0.0119 -0.0105 -0.0664 0.0519 -0.3687 0.2072 39 F :pz 0.0005 -0.0006 0.0119 0.0262 -0.0037 -0.1903 0.0726 46 F :dxx 0.0003 -0.0012 0.0036 0.0108 -0.0124 0.0258 -0.0313 47 F :dyy 0.0003 -0.0012 0.0036 0.0108 -0.0124 0.0258 -0.0313 48 F :dzz 0.0003 0.0036 0.0118 0.0001 -0.0130 0.0424 -0.0338 52 F :fxxz 0.0000 0.0014 0.0009 0.0060 -0.0052 0.0348 -0.0196 53 F :fyyz 0.0000 0.0014 0.0009 0.0060 -0.0052 0.0348 -0.0196 54 F :fzzz 0.0000 0.0003 -0.0006 0.0090 -0.0049 0.0339 -0.0195 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0592 -0.0000 0.0523 -0.0179 0.1041 0.0759 0.2474 2 Li :s -0.0980 -0.0000 0.2571 0.0633 0.0640 -0.0610 0.5396 3 Li :s -26.2274 -0.0000 61.5171 3.2686 45.7066 39.7915 -41.8778 4 Li :s 49.9428 0.0000-103.3832 -7.2643 -88.2150 -75.0768 55.5508 5 Li :s -3.6535 -0.0000 6.6526 0.2882 4.3888 3.4879 -2.7186 6 Li :pz -0.0067 -0.0000 -0.0526 0.0023 0.0856 0.0184 -0.0443 7 Li :pz 3.1204 0.0000 1.3609 -1.3002 -6.6507 -3.9300 -13.1372 8 Li :pz 1.9270 0.0000 0.8958 2.2883 -2.0031 0.7926 -1.6460 9 Li :pz -0.9378 -0.0000 -0.3423 -0.8262 0.5744 -0.2379 0.4341 10 Li :dxx 0.1363 0.4119 0.0057 -0.2897 -0.0570 0.3667 -0.1170 11 Li :dyy 0.1363 -0.4119 0.0057 -0.2897 -0.0570 0.3667 -0.1170 12 Li :dzz 0.2781 0.0000 0.0645 0.5743 -0.5911 -0.7533 -2.2135 13 Li :dxx -1.1128 -1.8494 -0.1786 1.3346 1.3962 -1.3833 1.9577 14 Li :dyy -1.1128 1.8494 -0.1786 1.3346 1.3962 -1.3833 1.9577 15 Li :dzz 0.1875 0.0000 0.6701 -2.1991 -0.7362 2.3772 3.9917 16 Li :dxx -5.4418 0.9127 12.1804 0.5017 10.7673 9.8299 -6.7608 17 Li :dyy -5.4418 -0.9127 12.1804 0.5017 10.7673 9.8299 -6.7608 18 Li :dzz -6.3432 -0.0000 11.6434 1.8355 11.5048 8.9706 -6.9457 19 Li :fxxz -0.1546 0.0137 -0.0757 -0.0665 0.3271 -0.0116 0.3804 20 Li :fyyz -0.1546 -0.0137 -0.0757 -0.0665 0.3271 -0.0116 0.3804 21 Li :fzzz 0.0431 -0.0000 0.0434 0.0660 -0.1127 -0.0179 -0.2545 22 Li :fxxz -0.3845 -0.0397 -0.2344 0.0132 0.8658 0.4948 1.7237 23 Li :fyyz -0.3845 0.0397 -0.2344 0.0132 0.8658 0.4948 1.7237 24 Li :fzzz -0.3488 -0.0000 -0.2058 -0.2307 0.7803 -0.1489 0.9179 25 Li :g500 0.0475 0.1406 0.0238 -0.0897 -0.0313 0.1474 -0.0454 26 Li :g500 0.0951 -0.0000 0.0475 -0.1793 -0.0626 0.2949 -0.0907 27 Li :g500 0.0339 0.1411 0.0044 0.0498 0.0024 -0.0851 -0.4641 28 Li :g500 0.0475 -0.1406 0.0238 -0.0897 -0.0313 0.1474 -0.0454 29 Li :g500 0.0339 -0.1411 0.0044 0.0498 0.0024 -0.0851 -0.4641 30 Li :g500 0.0193 -0.0000 0.0032 0.1541 -0.0408 -0.2694 -0.5763 31 F :s -0.0034 -0.0000 0.0003 0.0185 0.0059 0.0264 0.0255 32 F :s -0.0829 -0.0000 -0.0118 -0.0403 -0.1062 0.1619 0.0589 33 F :s 0.0309 0.0000 -0.0074 -0.2663 -0.0781 -0.3412 -0.3247 34 F :s 0.1861 -0.0000 0.0610 -0.5695 -0.4564 -0.8224 -1.2122 35 F :s -3.1544 0.0000 -1.5545 2.7612 7.0027 6.8314 15.4216 36 F :pz 0.0379 0.0000 0.0615 -0.0993 0.0165 -0.0271 0.1103 37 F :pz -0.1697 -0.0000 -0.0923 -0.2048 0.3458 -0.0738 0.4189 38 F :pz 0.6968 0.0000 0.3823 0.8929 -1.4336 0.3002 -1.7735 39 F :pz 0.7602 -0.0000 0.4006 -0.5193 -1.7198 -1.0695 -3.1621 42 F :dzz 0.0017 -0.0000 -0.0002 -0.0075 -0.0045 -0.0089 -0.0109 43 F :dxx 0.0038 0.0002 0.0001 -0.0200 -0.0080 -0.0245 -0.0240 44 F :dyy 0.0038 -0.0002 0.0001 -0.0200 -0.0080 -0.0245 -0.0240 45 F :dzz -0.0009 -0.0000 -0.0019 -0.0191 -0.0005 -0.0272 -0.0238 46 F :dxx 0.0690 0.0006 0.0093 -0.2916 -0.1535 -0.3772 -0.4381 47 F :dyy 0.0690 -0.0006 0.0093 -0.2916 -0.1535 -0.3772 -0.4381 48 F :dzz 0.0014 -0.0000 -0.0161 -0.2923 -0.0301 -0.4004 -0.3595 52 F :fxxz -0.0630 0.0001 -0.0354 -0.0875 0.1289 -0.0239 0.1669 53 F :fyyz -0.0630 -0.0001 -0.0354 -0.0875 0.1289 -0.0239 0.1669 54 F :fzzz -0.0603 -0.0000 -0.0336 -0.0864 0.1256 -0.0268 0.1608 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.0534 -0.0053 -0.0483 -0.0015 0.0883 -0.0035 0.0000 2 Li :px -0.0379 -0.1653 0.3844 0.3117 1.5802 0.0192 -0.0000 3 Li :px -0.0252 0.6361 -2.1910 -1.1717 -2.5308 0.1275 -0.0000 4 Li :px 0.0035 -1.3378 1.2389 0.4625 0.8448 -0.0429 -0.0000 5 Li :dxz -0.0269 0.0957 0.2184 -0.8970 0.4386 0.9669 0.0000 6 Li :dxz 0.0025 -0.3998 -0.9722 3.9969 -2.1916 -4.4701 0.0000 7 Li :dxz -0.0241 0.2014 0.6114 -1.7756 0.5980 1.0863 -0.0000 8 Li :fxxx 0.0002 0.0098 -0.0305 -0.0059 -0.0767 0.0794 -0.0831 9 Li :fxyy 0.0002 0.0098 -0.0305 -0.0059 -0.0767 0.0794 0.2492 10 Li :fxzz -0.0095 0.0150 -0.0348 -0.0699 -0.0780 -0.2094 0.0000 11 Li :fxxx -0.0006 -0.0267 0.0748 0.0267 0.2138 -0.1998 0.2637 12 Li :fxyy -0.0006 -0.0267 0.0748 0.0267 0.2138 -0.1998 -0.7912 13 Li :fxzz -0.0019 -0.0299 0.0683 0.1794 0.1764 0.8501 -0.0000 14 Li :g500 -0.0000 0.0306 0.0753 -0.3001 0.1613 0.3662 -0.0066 15 Li :g500 -0.0000 0.0306 0.0753 -0.3001 0.1613 0.3662 0.0198 16 Li :g500 -0.0022 0.0320 0.0730 -0.3033 0.1568 0.3745 -0.0000 17 F :px -0.9103 0.0550 0.1052 0.1565 -0.1667 0.0403 0.0000 18 F :px 0.0064 0.0091 -0.0072 -0.0527 -0.0202 -0.1700 -0.0000 19 F :px 0.0080 -0.0410 0.0318 0.2151 0.0951 0.7120 -0.0000 20 F :px -0.0381 0.0180 0.0289 -0.0611 -0.0647 -0.7624 0.0000 23 F :dxz 0.0136 0.0033 -0.0052 -0.0263 -0.0198 -0.0527 0.0000 27 F :fxxx -0.0014 0.0041 -0.0030 -0.0206 -0.0099 -0.0701 0.0008 28 F :fxyy -0.0014 0.0041 -0.0030 -0.0206 -0.0099 -0.0701 -0.0024 29 F :fxzz -0.0046 0.0047 -0.0027 -0.0211 -0.0101 -0.0599 -0.0000 Orbital 8 9 10 11 1 Li :px 0.0216 -0.3340 -0.0145 -0.0989 2 Li :px -1.1958 -0.4119 2.8688 1.7913 3 Li :px 0.9084 -2.1527 -0.1795 -0.1210 4 Li :px -0.2401 0.5826 0.0390 0.0235 5 Li :dxz 1.9039 0.5571 1.5298 -2.3177 6 Li :dxz -8.8485 -2.6397 -3.1966 10.5376 7 Li :dxz 1.3348 0.3134 0.8206 -1.0078 8 Li :fxxx -0.0166 -0.1713 -0.0836 -0.1447 9 Li :fxyy -0.0166 -0.1713 -0.0836 -0.1447 10 Li :fxzz 0.2632 -0.1771 0.2311 0.5608 11 Li :fxxx 0.0598 0.5279 -0.2178 -0.0611 12 Li :fxyy 0.0598 0.5279 -0.2178 -0.0611 13 Li :fxzz -0.9541 0.2404 0.6660 0.1450 14 Li :g500 0.6247 0.1990 0.4751 -0.8818 15 Li :g500 0.6247 0.1990 0.4751 -0.8818 16 Li :g500 0.6176 0.1749 0.5834 -0.8337 17 F :px 0.3004 0.1314 0.1824 0.3504 18 F :px 0.3663 0.0457 -0.6070 -0.5007 19 F :px -1.5568 -0.1938 2.7258 2.2806 20 F :px 1.7758 0.7402 -4.7367 -3.2159 22 F :dxz 0.0040 0.0028 0.0038 0.0233 23 F :dxz 0.0384 -0.0238 0.1528 0.2422 24 F :fxxx 0.0048 0.0007 -0.0107 -0.0101 25 F :fxyy 0.0048 0.0007 -0.0107 -0.0101 26 F :fxzz 0.0051 0.0009 -0.0114 -0.0071 27 F :fxxx 0.1547 0.0210 -0.2756 -0.2273 28 F :fxyy 0.1547 0.0210 -0.2756 -0.2273 29 F :fxzz 0.1547 0.0170 -0.2732 -0.2456 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.0534 -0.0053 -0.0483 -0.0015 0.0883 -0.0035 0.0000 2 Li :py -0.0379 -0.1653 0.3844 0.3117 1.5802 0.0192 -0.0000 3 Li :py -0.0252 0.6361 -2.1910 -1.1717 -2.5308 0.1275 -0.0000 4 Li :py 0.0035 -1.3378 1.2389 0.4625 0.8448 -0.0429 -0.0000 5 Li :dyz -0.0269 0.0957 0.2184 -0.8970 0.4386 0.9669 0.0000 6 Li :dyz 0.0025 -0.3998 -0.9722 3.9969 -2.1916 -4.4701 0.0000 7 Li :dyz -0.0241 0.2014 0.6114 -1.7756 0.5980 1.0863 -0.0000 8 Li :fxxy 0.0002 0.0098 -0.0305 -0.0059 -0.0767 0.0794 0.2492 9 Li :fyyy 0.0002 0.0098 -0.0305 -0.0059 -0.0767 0.0794 -0.0831 10 Li :fyzz -0.0095 0.0150 -0.0348 -0.0699 -0.0780 -0.2094 0.0000 11 Li :fxxy -0.0006 -0.0267 0.0748 0.0267 0.2138 -0.1998 -0.7912 12 Li :fyyy -0.0006 -0.0267 0.0748 0.0267 0.2138 -0.1998 0.2637 13 Li :fyzz -0.0019 -0.0299 0.0683 0.1794 0.1764 0.8501 0.0000 14 Li :g500 -0.0000 0.0306 0.0753 -0.3001 0.1613 0.3662 0.0198 15 Li :g500 -0.0000 0.0306 0.0753 -0.3001 0.1613 0.3662 -0.0066 16 Li :g500 -0.0022 0.0320 0.0730 -0.3033 0.1568 0.3745 -0.0000 17 F :py -0.9103 0.0550 0.1052 0.1565 -0.1667 0.0403 0.0000 18 F :py 0.0064 0.0091 -0.0072 -0.0527 -0.0202 -0.1700 -0.0000 19 F :py 0.0080 -0.0410 0.0318 0.2151 0.0951 0.7120 0.0000 20 F :py -0.0381 0.0180 0.0289 -0.0611 -0.0647 -0.7624 0.0000 23 F :dyz 0.0136 0.0033 -0.0052 -0.0263 -0.0198 -0.0527 0.0000 27 F :fxxy -0.0014 0.0041 -0.0030 -0.0206 -0.0099 -0.0701 -0.0024 28 F :fyyy -0.0014 0.0041 -0.0030 -0.0206 -0.0099 -0.0701 0.0008 29 F :fyzz -0.0046 0.0047 -0.0027 -0.0211 -0.0101 -0.0599 -0.0000 Orbital 8 9 10 11 1 Li :py 0.0216 -0.3340 -0.0145 -0.0989 2 Li :py -1.1958 -0.4119 2.8688 1.7913 3 Li :py 0.9084 -2.1527 -0.1795 -0.1210 4 Li :py -0.2401 0.5826 0.0390 0.0235 5 Li :dyz 1.9039 0.5571 1.5298 -2.3177 6 Li :dyz -8.8485 -2.6397 -3.1966 10.5376 7 Li :dyz 1.3348 0.3134 0.8206 -1.0078 8 Li :fxxy -0.0166 -0.1713 -0.0836 -0.1447 9 Li :fyyy -0.0166 -0.1713 -0.0836 -0.1447 10 Li :fyzz 0.2632 -0.1771 0.2311 0.5608 11 Li :fxxy 0.0598 0.5279 -0.2178 -0.0611 12 Li :fyyy 0.0598 0.5279 -0.2178 -0.0611 13 Li :fyzz -0.9541 0.2404 0.6660 0.1450 14 Li :g500 0.6247 0.1990 0.4751 -0.8818 15 Li :g500 0.6247 0.1990 0.4751 -0.8818 16 Li :g500 0.6176 0.1749 0.5834 -0.8337 17 F :py 0.3004 0.1314 0.1824 0.3504 18 F :py 0.3663 0.0457 -0.6070 -0.5007 19 F :py -1.5568 -0.1938 2.7258 2.2806 20 F :py 1.7758 0.7402 -4.7367 -3.2159 22 F :dyz 0.0040 0.0028 0.0038 0.0233 23 F :dyz 0.0384 -0.0238 0.1528 0.2422 24 F :fxxy 0.0048 0.0007 -0.0107 -0.0101 25 F :fyyy 0.0048 0.0007 -0.0107 -0.0101 26 F :fyzz 0.0051 0.0009 -0.0114 -0.0071 27 F :fxxy 0.1547 0.0210 -0.2756 -0.2273 28 F :fyyy 0.1547 0.0210 -0.2756 -0.2273 29 F :fyzz 0.1547 0.0170 -0.2732 -0.2456 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.8237 -1.6993 -0.8225 -3.0826 -0.0982 -0.0000 0.1612 2 Li :dxy -3.6987 7.8439 3.8333 11.5147 0.5145 0.0000 -0.5271 3 Li :dxy 1.8253 -1.6498 -0.7462 -1.4371 -0.0629 -0.0000 0.0564 4 Li :fxyz 0.0274 0.1720 -0.3843 0.1027 0.1239 0.0000 1.5805 5 Li :fxyz -0.0794 -0.5990 1.1417 -0.0489 -0.0107 -0.0000 -1.0327 6 Li :g500 0.2812 -0.5940 -0.2822 -1.0729 -0.1635 -0.2887 0.0542 7 Li :g500 0.2812 -0.5940 -0.2822 -1.0729 -0.1635 0.2887 0.0542 8 Li :g500 0.2822 -0.5788 -0.3210 -1.1060 0.6471 -0.0000 0.0184 9 F :dxy 0.0005 0.0008 0.0008 -0.0025 0.0119 -0.0000 0.0079 11 F :dxy 0.0013 -0.0014 0.0448 -0.0063 -0.1556 0.0000 0.0321 13 F :fxyz 0.0003 0.0067 -0.0145 0.0051 0.0381 0.0000 0.0257 Orbital 8 9 10 1 Li :dxy -0.8322 -0.3679 0.1873 2 Li :dxy 9.8838 0.1013 0.3962 3 Li :dxy -0.9523 0.0050 -0.0284 4 Li :fxyz -0.0738 -0.8692 0.3512 5 Li :fxyz 0.0167 0.2005 -0.2209 6 Li :g500 -1.0883 0.0444 -0.0625 7 Li :g500 -1.0883 0.0444 -0.0625 8 Li :g500 -1.1288 -0.4478 -0.0066 9 F :dxy 0.0005 -0.0029 -0.0388 10 F :dxy 0.0126 0.1565 -0.0269 11 F :dxy 0.1088 1.5189 -0.0370 12 F :fxyz -0.0013 0.0008 -0.0918 13 F :fxyz -0.0024 0.0067 1.0552 14 F :g500 -0.0021 -0.0319 -0.0259 15 F :g500 -0.0021 -0.0319 -0.0259 16 F :g500 -0.0024 -0.0308 -0.0282 Total CPU time used in SIRIUS : 2.60 seconds Total wall time used in SIRIUS : 1.00 seconds Date and time (Linux) : Wed Jan 22 21:40:56 2020 Host name : nazare082.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1229 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.3966 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster MP2 energy : -107.2492041029790784 Iter. 1: Coupled cluster CC2 energy : -107.2490900585205793 Iter. 2: Coupled cluster CC2 energy : -107.2517931427080669 Iter. 3: Coupled cluster CC2 energy : -107.2526231665093235 Iter. 4: Coupled cluster CC2 energy : -107.2524965670439343 Iter. 5: Coupled cluster CC2 energy : -107.2524864891609440 Iter. 6: Coupled cluster CC2 energy : -107.2525028662722661 Iter. 7: Coupled cluster CC2 energy : -107.2525046522959116 Iter. 8: Coupled cluster CC2 energy : -107.2525038197777008 Iter. 9: Coupled cluster CC2 energy : -107.2525037715969205 Iter. 10: Coupled cluster CC2 energy : -107.2525037226332500 Iter. 11: Coupled cluster CC2 energy : -107.2525037005971171 Iter. 12: Coupled cluster CC2 energy : -107.2525037069814147 CC2 energy converged to within 0.10D-07 is -107.252503706981 Final 2-norm of the CC vector function: 5.04887616D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9482878223 Total MP2 energy: -107.2492041030 Total CC2 energy: -107.2525037070 +--------------------------------------------+ ! 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: 37954 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.144 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2459544758 6.6927617405 2 0.3238700171 8.8129514690 3 0.3249050672 8.8411166146 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.006549231132368 @@ 1 2 -106.928633689894497 @@ 1 3 -106.927598639807371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5493 % Double Excitation Contribution : 7.4507 % ||T1||/||T2|| : 3.5244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.791891 | | 1 1 | 3 2 | 59 | | -0.451766 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.055138 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.059570 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.055138 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.059570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9189 Printed all single excitations greater than 0.192405 Printed all double excitations greater than 0.054592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9865 % Double Excitation Contribution : 7.0135 % ||T1||/||T2|| : 3.6412 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 | 113 | | 0.574704 | | 2 2 | 2 1 | 114 | | 0.325368 | | 3 3 | 1 1 | 144 | | -0.574704 | | 3 3 | 2 1 | 145 | | -0.325368 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.053854 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.053854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.192859 Printed all double excitations greater than 0.052966 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4931 % Double Excitation Contribution : 7.5069 % ||T1||/||T2|| : 3.5101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | -0.831343 | | 1 1 | 4 2 | 60 | | -0.314205 | | 1 1 | 7 2 | 63 | | -0.217044 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.057263 | | 2 1 2 1 | 3 2 1 2 | 115 58 | 6613 | 0.061536 | | 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | 0.065381 | | 3 1 3 1 | 3 2 1 2 | 146 58 | 10643 | 0.061536 | | 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | 0.065381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9254 Printed all single excitations greater than 0.192347 Printed all double excitations greater than 0.054798 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.144 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2452350037 6.6731839067 2 0.3179002797 8.6505066514 3 0.3221042587 8.7649027400 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.007268703306210 @@ 1 2 -106.934603427281502 @@ 1 3 -106.930399448250100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0017 % Double Excitation Contribution (+/-): 1.0894 % / 1.9089 % ||T1||/||T2|| : 5.6879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.805711 | | 1 1 | 3 2 | 59 | | -0.462323 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | 0.006981 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.009459 | | 1 1 1 1 | 24 1 2 1 | 80 1 | (+) 3161 | -0.007847 | | 1 1 1 1 | 25 1 2 1 | 81 1 | (+) 3241 | -0.007175 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.008113 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009202 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.009229 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.011121 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.012160 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.007964 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.010238 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.022922 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.009944 | | 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.018067 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.021635 | | 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.007707 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.020182 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.018315 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | 0.013956 | | 1 1 1 1 | 23 1 2 2 | 79 57 | (-) 3138 | -0.007581 | | 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.008002 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.011564 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.008128 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.011763 | | 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | -0.009327 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.011722 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.011415 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.009634 | | 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.008434 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.013589 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.015745 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.022160 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.025665 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.025440 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.028010 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.024527 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.027693 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.027486 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.030277 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.011493 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.012361 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | -0.009229 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | -0.009536 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.016878 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.017973 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.009193 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.009672 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.011294 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.012894 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | 0.007761 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | 0.007405 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.007435 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.008394 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.008340 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.011605 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.014232 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.013027 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.014548 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.013820 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.016174 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.014662 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.016249 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.007286 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.007877 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.009489 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.010074 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007280 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.006946 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.013589 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.015745 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.022160 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.025665 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.025440 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.028010 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.024527 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.027693 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.027486 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.030277 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.011493 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.012361 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | -0.009229 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | -0.009536 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.016878 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.017973 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.009193 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.009672 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.011294 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.012894 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | 0.007761 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | 0.007405 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.007435 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.008394 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.008340 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.011605 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.014232 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.013027 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.014548 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.013820 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.016174 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.014662 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.016249 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.007286 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.007877 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.009489 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.010074 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007280 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.006946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.196979 Printed all double excitations greater than 0.006926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6461 % Double Excitation Contribution (+/-): 0.9371 % / 1.4168 % ||T1||/||T2|| : 6.4407 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 | 113 | | 0.550460 | | 2 2 | 2 1 | 114 | | 0.347834 | | 3 3 | 1 1 | 144 | | 0.550460 | | 3 3 | 2 1 | 145 | | 0.347834 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | 0.007125 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (+) 6352 | 0.006451 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | -0.006773 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (+) 6386 | -0.006512 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.006238 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.013331 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.013349 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.007475 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.006176 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | 0.010471 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | -0.010962 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.011050 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.011897 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | -0.006282 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | 0.006717 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.010479 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.011034 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006291 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.006603 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.010362 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.010963 | | 2 1 2 1 | 1 22 1 2 | 113 78 | (+) 6406 | 0.006533 | | 2 1 2 1 | 1 22 1 2 | 113 78 | (-) 6406 | -0.006951 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.007125 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (+) 10320 | 0.006451 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.006773 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (+) 10354 | -0.006512 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.006238 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.013331 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.013349 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.007475 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.006176 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | 0.010471 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | -0.010962 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.011050 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.011897 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | -0.006282 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | 0.006717 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.010479 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.011034 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006291 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.006603 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.010362 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.010963 | | 3 1 3 1 | 1 22 1 2 | 144 78 | (+) 10374 | 0.006533 | | 3 1 3 1 | 1 22 1 2 | 144 78 | (-) 10374 | -0.006951 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.012360 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.019965 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.018213 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.022844 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.008362 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.008978 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013559 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.007222 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.008210 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.006658 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.008541 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009325 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.013003 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008332 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.019505 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.020498 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.010718 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.019455 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.017346 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.016855 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.015719 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.018335 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.019910 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | -0.006505 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | -0.007123 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.006978 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.007714 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.010522 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.011804 | | 3 2 3 2 | 13 1 1 1 | 156 113 | (-) 12203 | 0.006311 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | 0.006771 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.007478 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.020498 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.010718 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.017528 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.012013 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.007399 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.011943 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.008016 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.010095 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.011222 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.007212 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.019455 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.017346 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.012013 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.007399 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.007199 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.016855 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.015719 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.011943 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.008016 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018335 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.019910 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.010095 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.011222 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.006505 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.007123 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.006978 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.007714 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.010522 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.011804 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007212 | | 3 2 3 2 | 1 13 1 1 | 144 125 | (-) 10421 | -0.006311 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | 0.006771 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.007478 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.012360 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.019965 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.018213 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.022844 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.008362 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.008978 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.013559 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.007222 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008210 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.006658 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.008541 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.009325 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.013003 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.008332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.197632 Printed all double excitations greater than 0.006137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5052 % Double Excitation Contribution (+/-): 0.7366 % / 1.7582 % ||T1||/||T2|| : 6.2516 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 | 113 | | -0.577975 | | 2 2 | 2 1 | 114 | | -0.340898 | | 3 3 | 1 1 | 144 | | 0.577975 | | 3 3 | 2 1 | 145 | | 0.340898 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 1 | 113 14 | (+) 6342 | 0.006374 | | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.007542 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (+) 6352 | -0.006804 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | 0.007140 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.006369 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.013604 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.014856 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.006488 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.007090 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | -0.010899 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | 0.011672 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.011752 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.012596 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.006663 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.011039 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.011664 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006550 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.010891 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.011576 | | 2 1 2 1 | 1 22 1 2 | 113 78 | (+) 6406 | -0.006920 | | 2 1 2 1 | 1 22 1 2 | 113 78 | (-) 6406 | 0.007318 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | -0.006351 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (+) 10310 | -0.006374 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.007542 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (+) 10320 | 0.006804 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.007140 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.006369 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.013604 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.014856 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.006488 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.007090 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | 0.010899 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | -0.011672 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.011752 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.012596 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | 0.006663 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.011039 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.011664 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.006550 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.010891 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.011576 | | 3 1 3 1 | 1 22 1 2 | 144 78 | (+) 10374 | 0.006920 | | 3 1 3 1 | 1 22 1 2 | 144 78 | (-) 10374 | -0.007318 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | 0.006351 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.013529 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.021521 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.019485 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024219 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.008842 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.009488 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.014299 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.007605 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008635 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.007003 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008822 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.009494 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.013003 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008245 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.022485 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.010940 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.023299 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.017473 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.022117 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.015656 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.019227 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.019807 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.020855 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | 0.006917 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | 0.007470 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.007483 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.008022 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.011608 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.012001 | | 3 2 3 2 | 13 1 1 1 | 156 113 | (-) 12203 | -0.006366 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | -0.007558 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.007500 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.010940 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.023299 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.019193 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.007150 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.012776 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.007720 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.012916 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.010592 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.010734 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006715 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.006404 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.017473 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.022117 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.007150 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.012776 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.007335 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.015656 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.019227 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.007720 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.012916 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | 0.006431 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.019807 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.020855 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.010592 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.010734 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.006917 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.007470 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.007483 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.008022 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.011608 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.012001 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.006715 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.006404 | | 3 2 3 2 | 1 13 1 1 | 144 125 | (-) 10421 | -0.006366 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | 0.007558 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.007500 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.013529 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.021521 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.019485 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.024219 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.008842 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.009488 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.014299 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.007605 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008635 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.007003 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.008822 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.009494 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.013003 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.008245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.197489 Printed all double excitations greater than 0.006318 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2567327401 6.9860532297 2 0.3144198705 8.5557998992 3 0.3357093030 9.1351148265 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.995770966899116 @@ 2 2 -106.938083836489284 @@ 2 3 -106.916794403993052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6969 % Double Excitation Contribution : 7.3031 % ||T1||/||T2|| : 3.5627 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 | 63 | | 0.792100 | | 1 2 | 3 1 | 65 | | -0.448730 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | -0.059167 | | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.062095 | | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.062218 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.064071 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.056021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9205 Printed all single excitations greater than 0.192559 Printed all double excitations greater than 0.054048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5242 % Double Excitation Contribution : 7.4758 % ||T1||/||T2|| : 3.5180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.816183 | | 2 1 | 2 2 | 33 | | 0.452531 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.060889 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.063862 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.059677 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.063274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.192379 Printed all double excitations greater than 0.054684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7644 % Double Excitation Contribution : 7.2356 % ||T1||/||T2|| : 3.5806 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 | 64 | | 0.838321 | | 1 2 | 4 1 | 66 | | 0.328626 | | 1 2 | 7 1 | 69 | | 0.218220 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 26 27 1 2 | 88 83 | 11076 | -0.055996 | | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | -0.071298 | | 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | 0.056914 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.071207 | | 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | -0.060554 | | 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.062108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.192629 Printed all double excitations greater than 0.053798 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2559013043 6.9634287103 2 0.3133719754 8.5272852246 3 0.3338924955 9.0856769801 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.996602402711275 @@ 2 2 -106.939131731533024 @@ 2 3 -106.918611211471855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4037 % Double Excitation Contribution (+/-): 0.8138 % / 1.7826 % ||T1||/||T2|| : 6.1250 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 | 63 | | 0.804273 | | 1 2 | 3 1 | 65 | | -0.458332 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.032244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9263 Printed all single excitations greater than 0.197387 Printed all double excitations greater than 0.032226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0693 % Double Excitation Contribution (+/-): 1.0364 % / 1.8943 % ||T1||/||T2|| : 5.7551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.826799 | | 2 1 | 2 2 | 33 | | 0.471327 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.008539 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.007341 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009460 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.009732 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.009674 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.011281 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | 0.008042 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.012540 | | 2 1 1 1 | 28 41 2 1 | 59 41 | (+) 5419 | 0.007201 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.015533 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.016399 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.025655 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.026038 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.030324 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.023403 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.026994 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.029773 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.032217 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.010469 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.011126 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.010587 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.010697 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.017634 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.018430 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.009534 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.009828 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.011767 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.013162 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | 0.008347 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.007794 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | 0.007629 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.008478 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.015087 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.016496 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023693 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.025863 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.027757 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.030161 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.024664 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.026867 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.029215 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031994 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.010403 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.011173 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.010559 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.010740 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.017237 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.018395 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.009303 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.009821 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.011440 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.013128 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.008217 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.007804 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.007449 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.008480 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.012016 | | 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.009533 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.011729 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.011140 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.009901 | | 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.007884 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.013317 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.010530 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.014598 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.011260 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.015507 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.015582 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.016438 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.007038 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.009917 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009942 | | 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.008181 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.007748 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.011147 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.025266 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.009842 | | 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | -0.019757 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.022762 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | -0.007028 | | 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | 0.007300 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.020501 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.019828 | | 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | -0.013401 | | 1 1 2 1 | 51 41 1 1 | 113 41 | (-) 5473 | 0.007614 | | 1 1 2 1 | 53 41 1 1 | 115 41 | (-) 5475 | 0.007422 | | 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | 0.011395 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007141 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.007376 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.008243 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.012372 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.013730 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.013383 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.014683 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.013875 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.015161 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.014821 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.016267 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.006982 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.009257 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.009858 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.007134 | | 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.008691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.197048 Printed all double excitations greater than 0.006848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3351 % Double Excitation Contribution (+/-): 0.8407 % / 1.8242 % ||T1||/||T2|| : 6.0436 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 | 63 | | -0.200896 | | 1 2 | 2 1 | 64 | | 0.839621 | | 1 2 | 4 1 | 66 | | 0.350428 | | 1 2 | 7 1 | 69 | | 0.242501 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | 0.033390 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.034916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.197317 Printed all double excitations greater than 0.032649 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2567327401 6.9860532297 2 0.3144198705 8.5557998992 3 0.3357093030 9.1351148265 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.995770966899101 @@ 3 2 -106.938083836489284 @@ 3 3 -106.916794403993052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6969 % Double Excitation Contribution : 7.3031 % ||T1||/||T2|| : 3.5627 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 | 79 | | 0.792100 | | 1 3 | 3 1 | 81 | | -0.448730 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.056021 | | 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | -0.059167 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.062095 | | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.062218 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.064071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9205 Printed all single excitations greater than 0.192559 Printed all double excitations greater than 0.054048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5242 % Double Excitation Contribution : 7.4758 % ||T1||/||T2|| : 3.5180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.816183 | | 3 1 | 2 2 | 33 | | 0.452531 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.059677 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.063274 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.060889 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.063862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.192379 Printed all double excitations greater than 0.054684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7644 % Double Excitation Contribution : 7.2356 % ||T1||/||T2|| : 3.5806 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 | 80 | | 0.838321 | | 1 3 | 4 1 | 82 | | 0.328626 | | 1 3 | 7 1 | 85 | | 0.218220 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | -0.060554 | | 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.062108 | | 1 1 3 1 | 11 48 1 2 | 89 104 | 13891 | -0.055996 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | -0.071298 | | 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | 0.056914 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.071207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.192629 Printed all double excitations greater than 0.053798 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2559013043 6.9634287103 2 0.3133719754 8.5272852246 3 0.3338924955 9.0856769801 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.996602402711261 @@ 3 2 -106.939131731533024 @@ 3 3 -106.918611211471827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4037 % Double Excitation Contribution (+/-): 0.8138 % / 1.7826 % ||T1||/||T2|| : 6.1250 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 | 79 | | 0.804273 | | 1 3 | 3 1 | 81 | | -0.458332 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.032244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9263 Printed all single excitations greater than 0.197387 Printed all double excitations greater than 0.032226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0693 % Double Excitation Contribution (+/-): 1.0364 % / 1.8943 % ||T1||/||T2|| : 5.7551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.826799 | | 3 1 | 2 2 | 33 | | 0.471327 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.008539 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.007341 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.009460 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.009732 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.009674 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.011281 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | 0.008042 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.012540 | | 3 1 1 1 | 28 41 2 1 | 59 41 | (+) 5419 | 0.007201 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.016496 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.025863 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.030161 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.026867 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031994 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.011173 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.010740 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.018395 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.009821 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.013128 | | 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.007804 | | 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.008480 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.015533 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.016399 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.025655 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.026038 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.030324 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.023403 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.026994 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.029773 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.032217 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.010469 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.011126 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.010587 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.010697 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.017634 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.018430 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.009534 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.009828 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.011767 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.013162 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.008347 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.007794 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.007629 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.008478 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.012016 | | 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.009533 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.011729 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.011140 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.009901 | | 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.007884 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.008243 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.013730 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.014683 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.015161 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.016267 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.006982 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009858 | | 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.008181 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007134 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.007748 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.011147 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.025266 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.009842 | | 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | -0.019757 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.022762 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | -0.007028 | | 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | 0.007300 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.020501 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.019828 | | 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | -0.013401 | | 1 1 3 1 | 35 41 1 1 | 113 41 | (-) 5473 | 0.007614 | | 1 1 3 1 | 37 41 1 1 | 115 41 | (-) 5475 | 0.007422 | | 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | 0.011395 | | 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.008691 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.013317 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.010530 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.014598 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.011260 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.015507 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.015582 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.016438 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.007038 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.009917 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.009942 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.007141 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.029215 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.010403 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.010559 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.017237 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | -0.009303 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.011440 | | 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | -0.008217 | | 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | -0.007449 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.007376 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.012372 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.013383 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.013875 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.014821 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.009257 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.015087 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023693 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.027757 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.024664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.197048 Printed all double excitations greater than 0.006848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3351 % Double Excitation Contribution (+/-): 0.8407 % / 1.8242 % ||T1||/||T2|| : 6.0436 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 | 79 | | -0.200896 | | 1 3 | 2 1 | 80 | | 0.839621 | | 1 3 | 4 1 | 82 | | 0.350428 | | 1 3 | 7 1 | 85 | | 0.242501 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | 0.033390 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.034916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.197317 Printed all double excitations greater than 0.032649 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3238703504 8.8129605396 2 0.3250728791 8.8456830089 3 0.3906975974 10.6314224326 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.928633356559160 @@ 4 2 -106.927430827901588 @@ 4 3 -106.861806109586510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7355 % Double Excitation Contribution : 7.2645 % ||T1||/||T2|| : 3.5729 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 | 64 | | 0.573910 | | 2 3 | 2 1 | 65 | | 0.324912 | | 3 2 | 1 1 | 33 | | 0.573950 | | 3 2 | 2 1 | 34 | | 0.324934 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.012217 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.023060 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | 0.014558 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | -0.012638 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.011730 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.015595 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.022810 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.023216 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.023657 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.011358 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.015013 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.014212 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.027449 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.041021 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.046982 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.041608 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.047622 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.017507 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.018769 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027859 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.014758 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016646 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.013710 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.024113 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.014857 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.014370 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.021075 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.020547 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.021685 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.012705 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.029631 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.012148 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.023269 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.025100 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.023226 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.024668 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.036573 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.041651 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.036596 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042183 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.014881 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.016044 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.024379 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.012940 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.015312 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.012051 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.013584 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.010949 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.012775 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.012552 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.011138 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.021346 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.013077 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.012703 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.029628 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.012147 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.023268 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.027447 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.041018 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.046978 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.041605 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.047620 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.017506 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.018768 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.027856 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.014757 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016645 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013709 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.013583 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.010948 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.012775 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.012552 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.011138 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.022809 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.023215 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.023655 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.024111 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014856 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.025099 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.023225 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.023058 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.014557 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.012637 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.011729 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.014370 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.012216 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.011357 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.015012 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.014211 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.024667 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.036570 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.041647 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.036593 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.042181 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.014880 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.016043 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.024377 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.012939 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.015311 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.012050 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.021074 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.020545 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.021683 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.021345 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013077 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.015595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.192599 Printed all double excitations greater than 0.010781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9480 % Double Excitation Contribution : 7.0520 % ||T1||/||T2|| : 3.6305 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 | 64 | | 0.577117 | | 2 3 | 2 1 | 65 | | 0.322050 | | 3 2 | 1 1 | 33 | | -0.576944 | | 3 2 | 2 1 | 34 | | -0.321951 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.010717 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.012285 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.023196 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.014637 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012706 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.011796 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.020015 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.022066 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.022768 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.011423 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.015097 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.014291 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.024399 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.039640 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.046702 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.041432 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.047811 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.017541 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.018880 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.027990 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.014831 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016729 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013783 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.023719 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014669 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.013657 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.020015 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.020143 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.021074 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.012786 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.029828 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.012220 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.023416 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.025251 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.023361 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.024400 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.036374 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.041716 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.036720 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.042548 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.015066 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.016194 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.024609 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.013079 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.015485 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.012151 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.013450 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.010838 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.012652 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.012436 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.011021 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.021333 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013066 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.012790 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.029835 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.012223 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.023423 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.024412 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.039653 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.046714 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.041442 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.047826 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.017547 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.018887 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.028000 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.014835 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016734 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013786 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.013453 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.010840 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.012655 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.012440 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.011025 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.020023 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.022072 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.022774 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.023725 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014674 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.025259 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.023368 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.023203 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.014641 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.012710 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.011799 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.013663 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.010721 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.012289 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.011427 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.015101 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.014294 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.024411 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.036385 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.041727 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.036729 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.042561 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.015071 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.016199 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.024617 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.013083 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.015489 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.012154 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.020023 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.020149 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.021079 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.021338 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.192819 Printed all double excitations greater than 0.010622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4809 % Double Excitation Contribution : 7.5191 % ||T1||/||T2|| : 3.5071 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 | 64 | | -0.341359 | | 2 3 | 2 1 | 65 | | 0.555980 | | 3 2 | 1 1 | 33 | | -0.341249 | | 3 2 | 2 1 | 34 | | 0.555787 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.015433 | | 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | -0.011674 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.014455 | | 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | 0.013566 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.022574 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.041134 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.043485 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.041469 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.013637 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.011353 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.012583 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.018210 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.023860 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.031458 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.024712 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.031052 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.012993 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.017539 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.044887 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.017977 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.017262 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.026835 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.014165 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.015947 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | 0.012968 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.019934 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.037117 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.038254 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.037149 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | -0.013231 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.020738 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.015950 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.016329 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.014517 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.016185 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020456 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.027887 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.020984 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.027493 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.011419 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.015334 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.011658 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.027361 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.012064 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.021608 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.023773 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.022537 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.021462 | | 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | 0.014643 | | 2 1 3 1 | 29 6 1 2 | 92 62 | 23782 | -0.012485 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.039610 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.015733 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.014584 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.023607 | | 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.012407 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.014630 | | 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | 0.011380 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.013190 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.020747 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.015952 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.018206 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.023871 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.031475 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.024721 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.031055 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.012998 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.017549 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.011663 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.027374 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.012069 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.021616 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.023781 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.022545 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.021470 | | 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | 0.014648 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.041146 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.043504 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.041487 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.044903 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.017983 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.017269 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.026845 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.014171 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.015953 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | 0.012972 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.016331 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.014523 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.015441 | | 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | -0.011678 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.014460 | | 3 2 2 2 | 2 8 1 1 | 34 120 | 29176 | -0.012489 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.019935 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.012586 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | -0.013234 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.016181 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020466 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.027902 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.020991 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.027495 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.011423 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.015342 | | 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | 0.013571 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.037130 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.038271 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.037165 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.039624 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.015739 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.014589 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.023616 | | 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.012412 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.014635 | | 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | 0.011384 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.022577 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.013191 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.013640 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.011355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.192334 Printed all double excitations greater than 0.010968 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3221019510 8.7648399445 2 0.3247925078 8.8380537174 3 0.3896669683 10.6033775891 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.930401755942199 @@ 4 2 -106.927711199211927 @@ 4 3 -106.862836738653158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5052 % Double Excitation Contribution (+/-): 0.7366 % / 1.7582 % ||T1||/||T2|| : 6.2516 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 | 64 | | 0.578000 | | 2 3 | 2 1 | 65 | | 0.340980 | | 3 2 | 1 1 | 33 | | 0.577898 | | 3 2 | 2 1 | 34 | | 0.340922 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.010888 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011573 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (+) 23602 | 0.006918 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | -0.007316 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.006350 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010054 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.011501 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.011725 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.006373 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007540 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (+) 23548 | 0.006802 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.007138 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011936 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.019523 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.023153 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.020613 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023903 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.008816 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.009440 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014022 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007441 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008401 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006900 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.012597 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007793 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009139 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.007154 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.010100 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007723 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.010689 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.006368 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.013602 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.014854 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.010900 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.011672 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.011752 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.012595 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.011037 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.011662 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010541 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.010935 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.017292 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.017471 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.020476 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015656 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018098 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.019806 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021171 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.006916 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.007495 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.007482 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.008067 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.011605 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.012271 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.006526 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | 0.007556 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.007730 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.006489 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007091 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.006664 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006551 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.010594 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.011146 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006715 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006859 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.006369 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.013604 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.014856 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.010902 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.011674 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011939 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019527 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.023156 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.020616 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.023908 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.008818 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.009442 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014025 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.007442 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008402 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006901 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.006490 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.007092 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.006665 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.006552 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010058 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.011504 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.011727 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.012598 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007794 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.011754 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.012598 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011039 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011664 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.010890 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.011575 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (+) 28996 | 0.006919 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | -0.007317 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.006351 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.010936 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.017473 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.007155 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015659 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.007724 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.007484 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.011608 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006716 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | -0.006374 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.007541 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (+) 28942 | 0.006803 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.007139 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010543 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017295 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.020480 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018101 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021175 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.007497 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.008068 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.012274 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | -0.006527 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.007731 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009142 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.010102 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.010690 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.011147 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006860 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.019811 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.010595 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.006918 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.007557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.197489 Printed all double excitations greater than 0.006318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3773 % Double Excitation Contribution (+/-): 0.7687 % / 1.8540 % ||T1||/||T2|| : 6.0934 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 | 64 | | -0.589620 | | 2 3 | 2 1 | 65 | | -0.330453 | | 3 2 | 1 1 | 33 | | 0.589762 | | 3 2 | 2 1 | 34 | | 0.330532 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011153 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011852 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (+) 23602 | 0.007072 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | -0.007480 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.006493 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007624 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011148 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.011695 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.011810 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.006518 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007715 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (+) 23548 | 0.006957 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.007303 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.013894 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.020872 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.024056 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021341 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024537 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.009049 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.009675 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014364 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007618 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008598 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.007062 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.012354 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007610 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009390 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.007262 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.009965 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007924 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.010682 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.006533 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.013952 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.015239 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.011178 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.011964 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.012035 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.012902 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.011298 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.011937 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011034 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.011582 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.017963 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.018308 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.021117 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.016347 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018592 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.020583 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021632 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.007125 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.007613 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.007661 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.008245 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.011953 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.012513 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.006644 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | 0.007790 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.007863 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.006902 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.006493 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.010672 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.010766 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006681 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006623 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.006531 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.013948 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.015234 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.011175 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.011961 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.013893 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.020868 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.024049 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.021335 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024532 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.009048 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.009673 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014361 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007616 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008596 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.007060 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.006901 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.006491 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.011146 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.011693 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011808 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012351 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.007608 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.012032 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.012899 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.011296 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.011934 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011150 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.011850 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (+) 28996 | -0.007070 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | 0.007478 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.006492 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011580 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.018302 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.007260 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.016342 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007922 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.007660 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.011951 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006680 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.006516 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007713 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (+) 28942 | -0.006955 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.007301 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.011034 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017959 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.021111 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.018587 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021628 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.007612 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.008244 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.012511 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.006642 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.007861 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.009389 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.009963 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010679 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.010763 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006622 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.007623 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.020579 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010670 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.007124 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.007788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.197360 Printed all double excitations greater than 0.006478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2216 % Double Excitation Contribution (+/-): 0.8646 % / 1.9138 % ||T1||/||T2|| : 5.9154 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 | 64 | | -0.365414 | | 2 3 | 2 1 | 65 | | 0.557094 | | 3 2 | 1 1 | 33 | | -0.365706 | | 3 2 | 2 1 | 34 | | 0.557563 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007787 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.008249 | | 4 1 1 1 | 6 6 2 2 | 22 62 | (-) 23712 | 0.007227 | | 4 1 1 1 | 16 6 2 2 | 32 62 | (-) 23722 | -0.006786 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.012902 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.017720 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.021724 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.019690 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.008606 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014608 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.016823 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.013856 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.016634 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.006926 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.009398 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.022452 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.008892 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.008648 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.013410 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.007149 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.008054 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.011577 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.015701 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.017601 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.019101 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.012081 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.017522 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.010181 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.011077 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.008005 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.008519 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.008181 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.008750 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007364 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.007793 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.007527 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.020957 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.012800 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.013827 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.014911 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.013139 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.011874 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.013627 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.014727 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007465 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.008219 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.012558 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.013678 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | 0.010010 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | -0.010809 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.011041 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.011875 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.010619 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.011265 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.010058 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.010741 | | 2 1 3 1 | 23 6 1 2 | 86 62 | (+) 23776 | 0.006911 | | 2 1 3 1 | 23 6 1 2 | 86 62 | (-) 23776 | -0.007315 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.018583 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.019808 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.006833 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.007769 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.007300 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.011141 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.011791 | | 2 1 3 1 | 9 7 1 2 | 72 63 | (+) 23856 | 0.007345 | | 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | -0.007392 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.010175 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.011071 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.007998 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.008511 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.008594 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014597 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.016813 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.013847 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.016617 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.006920 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.009390 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.012546 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.013666 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | 0.010001 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.010799 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.011031 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.011864 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.010609 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.011255 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.010049 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.010731 | | 4 2 1 2 | 12 8 2 1 | 28 120 | (+) 29170 | 0.006905 | | 4 2 1 2 | 12 8 2 1 | 28 120 | (-) 29170 | -0.007309 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.017702 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.021704 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.019672 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.022432 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008884 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.008640 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.013398 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.007143 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.008047 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.008172 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.008741 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007357 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.007786 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007780 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.008243 | | 3 2 2 2 | 26 7 1 1 | 58 119 | (-) 29106 | 0.007221 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.020940 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.011568 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.013819 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.017584 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.013131 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.012069 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007459 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.011131 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.007517 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.012790 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.014902 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.011867 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.014712 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.008212 | | 2 2 3 2 | 5 7 1 1 | 68 119 | (-) 29116 | -0.006781 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.015687 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.019084 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.017506 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.019790 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007763 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.007293 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.011780 | | 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | -0.007387 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.012894 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.013613 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.018566 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.006826 | | 2 3 3 3 | 7 1 1 1 | 70 144 | (+) 31468 | -0.007339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.197202 Printed all double excitations greater than 0.006667 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster RSTAR energy : -107.2525037069814147 Iter. 1: Coupled cluster CCSD energy : -107.2412281343395648 Iter. 2: Coupled cluster CCSD energy : -107.2443106755686557 Iter. 3: Coupled cluster CCSD energy : -107.2457387277161445 Iter. 4: Coupled cluster CCSD energy : -107.2456215469183292 Iter. 5: Coupled cluster CCSD energy : -107.2455941360776848 Iter. 6: Coupled cluster CCSD energy : -107.2455883768878806 Iter. 7: Coupled cluster CCSD energy : -107.2455832524452290 Iter. 8: Coupled cluster CCSD energy : -107.2455807673988488 Iter. 9: Coupled cluster CCSD energy : -107.2455807227058671 Iter. 10: Coupled cluster CCSD energy : -107.2455807153488365 CCSD energy converged to within 0.10D-07 is -107.245580715349 Final 2-norm of the CC vector function: 4.06592072D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9482878223 Total RSTAR energy: -107.2525037070 Total CCSD energy: -107.2455807153 +--------------------------------------------+ ! 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: 37954 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 0.2848348511 7.7507505710 2 0.3518215325 9.5735508932 3 0.3641235806 9.9083066504 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.960745864200931 @@ 1 2 -106.893759182886654 @@ 1 3 -106.881457134793223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4937 % Double Excitation Contribution : 4.5063 % ||T1||/||T2|| : 4.6034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.776113 | | 1 1 | 2 2 | 58 | | 0.199605 | | 1 1 | 3 2 | 59 | | -0.472513 | | 1 1 | 6 2 | 62 | | 0.200425 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.043639 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.043639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.195442 Printed all double excitations greater than 0.042456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4491 % Double Excitation Contribution : 4.5509 % ||T1||/||T2|| : 4.5797 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 | 113 | | 0.541384 | | 2 2 | 2 1 | 114 | | 0.368384 | | 3 3 | 1 1 | 144 | | -0.541384 | | 3 3 | 2 1 | 145 | | -0.368384 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.009621 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.009166 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.012014 | | 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.011361 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.016515 | | 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | -0.010052 | | 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | 0.014903 | | 2 1 2 1 | 2 10 1 2 | 114 66 | 6507 | 0.009338 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.016506 | | 2 1 2 1 | 2 13 1 2 | 114 69 | 6510 | -0.010564 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.016198 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.011072 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.016953 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.010412 | | 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | 0.010248 | | 2 1 2 1 | 1 28 1 2 | 113 84 | 6412 | -0.009348 | | 2 1 2 1 | 1 30 1 2 | 113 86 | 6414 | -0.009064 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.009621 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | 0.009166 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.012014 | | 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | -0.011361 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.016515 | | 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | 0.010052 | | 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | -0.014903 | | 3 1 3 1 | 2 10 1 2 | 145 66 | 10506 | -0.009338 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.016506 | | 3 1 3 1 | 2 13 1 2 | 145 69 | 10509 | 0.010564 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.016198 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | 0.011072 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.016953 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.010412 | | 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | -0.010248 | | 3 1 3 1 | 1 28 1 2 | 144 84 | 10380 | 0.009348 | | 3 1 3 1 | 1 30 1 2 | 144 86 | 10382 | 0.009064 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.014262 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.034111 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.034374 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.032896 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.039050 | | 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.015655 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | -0.015220 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.025380 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.013894 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.015953 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.012932 | | 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | 0.008739 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.017151 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.027003 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.027788 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.026996 | | 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | -0.012806 | | 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | -0.008852 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.017559 | | 2 2 2 2 | 13 2 1 1 | 125 114 | 7864 | 0.009531 | | 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | 0.010867 | | 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | -0.009080 | | 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.014811 | | 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.013397 | | 2 2 2 2 | 4 4 1 1 | 116 116 | 6786 | -0.008687 | | 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.010226 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.011693 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.020983 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.020353 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.029069 | | 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | -0.010857 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | -0.011740 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.018985 | | 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.010416 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.012422 | | 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | 0.009804 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.011693 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.010587 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.011627 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.018499 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.012737 | | 3 2 3 2 | 15 2 1 1 | 158 114 | 12517 | 0.008567 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.020983 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | 0.010587 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.020353 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.011627 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.029069 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.018499 | | 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | 0.010857 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.011740 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.018985 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.012737 | | 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | -0.010416 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.012422 | | 3 2 3 2 | 2 15 1 1 | 145 127 | 10567 | -0.008567 | | 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | -0.009804 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.014262 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.034111 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.034374 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.032896 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.039050 | | 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.015655 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.015220 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.025380 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.013894 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.015953 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.012932 | | 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | -0.008739 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.017151 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | 0.027003 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.027788 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.026996 | | 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | 0.012806 | | 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | 0.008852 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.017559 | | 3 3 3 3 | 13 2 1 1 | 156 145 | 12235 | -0.009531 | | 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | -0.010867 | | 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | 0.009080 | | 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.014811 | | 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.013397 | | 3 3 3 3 | 4 4 1 1 | 147 147 | 10878 | 0.008687 | | 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.010226 | | 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | -0.010259 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.010330 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | -0.010330 | | 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | -0.010259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.195396 Printed all double excitations greater than 0.008533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5078 % Double Excitation Contribution : 4.4922 % ||T1||/||T2|| : 4.6109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | -0.676186 | | 1 1 | 4 2 | 60 | | -0.280737 | | 1 1 | 7 2 | 63 | | -0.247331 | | 2 2 | 1 1 | 113 | | 0.324176 | | 3 3 | 1 1 | 144 | | 0.324176 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 24 2 2 1 | 80 2 | 3162 | -0.009082 | | 1 1 1 1 | 30 2 2 1 | 86 2 | 3657 | -0.011286 | | 1 1 1 1 | 2 4 2 1 | 58 4 | 1657 | 0.008625 | | 1 1 1 1 | 2 7 2 1 | 58 7 | 1660 | 0.012018 | | 1 1 1 1 | 2 8 2 1 | 58 8 | 1661 | 0.012583 | | 1 1 1 1 | 2 13 2 1 | 58 13 | 1666 | 0.013854 | | 1 1 1 1 | 2 14 2 1 | 58 14 | 1667 | 0.015244 | | 1 1 1 1 | 2 24 2 1 | 58 24 | 1677 | -0.017982 | | 1 1 1 1 | 2 31 2 1 | 58 31 | 1684 | 0.011865 | | 1 1 1 1 | 6 2 2 2 | 62 58 | 1949 | -0.013747 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.030332 | | 1 1 1 1 | 10 2 2 2 | 66 58 | 2203 | -0.025161 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.029265 | | 1 1 1 1 | 15 2 2 2 | 71 58 | 2543 | 0.012137 | | 1 1 1 1 | 16 2 2 2 | 72 58 | 2614 | 0.027175 | | 1 1 1 1 | 18 2 2 2 | 74 58 | 2759 | -0.029740 | | 1 1 1 1 | 22 2 2 2 | 78 58 | 3061 | -0.016811 | | 1 1 1 1 | 23 2 2 2 | 79 58 | 3139 | 0.010364 | | 1 1 1 1 | 24 2 2 2 | 80 58 | 3218 | -0.008777 | | 1 1 1 1 | 25 2 2 2 | 81 58 | 3298 | 0.009059 | | 1 1 1 1 | 28 2 2 2 | 84 58 | 3544 | 0.016166 | | 1 1 1 1 | 30 2 2 2 | 86 58 | 3713 | 0.014258 | | 1 1 1 1 | 33 2 2 2 | 89 58 | 3974 | -0.008623 | | 1 1 1 1 | 7 4 2 2 | 63 60 | 2013 | 0.010186 | | 1 1 1 1 | 10 4 2 2 | 66 60 | 2205 | -0.009637 | | 1 1 1 1 | 13 4 2 2 | 69 60 | 2406 | 0.011596 | | 1 1 1 1 | 16 4 2 2 | 72 60 | 2616 | 0.011192 | | 1 1 1 1 | 18 4 2 2 | 74 60 | 2761 | -0.011557 | | 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | -0.010099 | | 1 1 1 1 | 7 7 2 2 | 63 63 | 2016 | 0.010961 | | 1 1 1 1 | 10 7 2 2 | 66 63 | 2208 | -0.011772 | | 1 1 1 1 | 13 7 2 2 | 69 63 | 2409 | 0.012843 | | 1 1 1 1 | 16 7 2 2 | 72 63 | 2619 | 0.010108 | | 1 1 1 1 | 18 7 2 2 | 74 63 | 2764 | -0.012439 | | 2 1 2 1 | 16 2 1 1 | 128 2 | 8130 | -0.008873 | | 2 1 2 1 | 17 2 1 1 | 129 2 | 8258 | 0.008785 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.008881 | | 2 1 2 1 | 1 2 1 2 | 113 58 | 6386 | 0.011297 | | 2 1 2 1 | 2 2 1 2 | 114 58 | 6499 | 0.021894 | | 2 1 2 1 | 3 2 1 2 | 115 58 | 6613 | 0.030054 | | 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | -0.026757 | | 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | 0.038868 | | 2 1 2 1 | 8 2 1 2 | 120 58 | 7198 | 0.012260 | | 2 1 2 1 | 9 2 1 2 | 121 58 | 7318 | 0.015543 | | 2 1 2 1 | 10 2 1 2 | 122 58 | 7439 | 0.024468 | | 2 1 2 1 | 13 2 1 2 | 125 58 | 7808 | -0.013358 | | 2 1 2 1 | 15 2 1 2 | 127 58 | 8059 | -0.018149 | | 2 1 2 1 | 17 2 1 2 | 129 58 | 8314 | -0.011221 | | 2 1 2 1 | 18 2 1 2 | 130 58 | 8443 | -0.012165 | | 2 1 2 1 | 2 4 1 2 | 114 60 | 6501 | 0.010810 | | 2 1 2 1 | 3 4 1 2 | 115 60 | 6615 | 0.012265 | | 2 1 2 1 | 4 4 1 2 | 116 60 | 6730 | -0.012159 | | 2 1 2 1 | 7 4 1 2 | 119 60 | 7081 | 0.015858 | | 2 1 2 1 | 10 4 1 2 | 122 60 | 7441 | 0.010099 | | 2 1 2 1 | 3 7 1 2 | 115 63 | 6618 | 0.008998 | | 2 1 2 1 | 7 7 1 2 | 119 63 | 7084 | 0.013867 | | 2 1 2 1 | 10 7 1 2 | 122 63 | 7444 | 0.008596 | | 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | 0.008606 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.009343 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.009517 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.010165 | | 3 1 3 1 | 16 2 1 1 | 159 2 | 12563 | -0.008873 | | 3 1 3 1 | 17 2 1 1 | 160 2 | 12722 | 0.008785 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.008881 | | 3 1 3 1 | 1 2 1 2 | 144 58 | 10354 | 0.011297 | | 3 1 3 1 | 2 2 1 2 | 145 58 | 10498 | 0.021894 | | 3 1 3 1 | 3 2 1 2 | 146 58 | 10643 | 0.030054 | | 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | -0.026757 | | 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | 0.038868 | | 3 1 3 1 | 8 2 1 2 | 151 58 | 11383 | 0.012260 | | 3 1 3 1 | 9 2 1 2 | 152 58 | 11534 | 0.015543 | | 3 1 3 1 | 10 2 1 2 | 153 58 | 11686 | 0.024468 | | 3 1 3 1 | 13 2 1 2 | 156 58 | 12148 | -0.013358 | | 3 1 3 1 | 15 2 1 2 | 158 58 | 12461 | -0.018149 | | 3 1 3 1 | 17 2 1 2 | 160 58 | 12778 | -0.011221 | | 3 1 3 1 | 18 2 1 2 | 161 58 | 12938 | -0.012165 | | 3 1 3 1 | 2 4 1 2 | 145 60 | 10500 | 0.010810 | | 3 1 3 1 | 3 4 1 2 | 146 60 | 10645 | 0.012265 | | 3 1 3 1 | 4 4 1 2 | 147 60 | 10791 | -0.012159 | | 3 1 3 1 | 7 4 1 2 | 150 60 | 11235 | 0.015858 | | 3 1 3 1 | 10 4 1 2 | 153 60 | 11688 | 0.010099 | | 3 1 3 1 | 3 7 1 2 | 146 63 | 10648 | 0.008998 | | 3 1 3 1 | 7 7 1 2 | 150 63 | 11238 | 0.013867 | | 3 1 3 1 | 10 7 1 2 | 153 63 | 11691 | 0.008596 | | 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | 0.008606 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.009343 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.009517 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.010165 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.008494 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.019044 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.019577 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.018477 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.022849 | | 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.008894 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | -0.009169 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.014992 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.009478 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.011923 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.011956 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.012076 | | 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.013776 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.015241 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.015521 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.014409 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.017726 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.011306 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.015241 | | 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.012731 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.009107 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.009225 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.009033 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | -0.015521 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.009107 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.014409 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.009225 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.017726 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.009033 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.011306 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.008494 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.019044 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.019577 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.018477 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.022849 | | 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | -0.008894 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.009169 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.014992 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.009478 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.011923 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.011956 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.012076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9156 Printed all single excitations greater than 0.195456 Printed all double excitations greater than 0.008478 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 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 0.2831141364 7.7039275410 2 0.3415981762 9.2953592168 3 0.3481680425 9.4741343732 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.962466578943634 @@ 1 2 -106.903982539192810 @@ 1 3 -106.897412672882282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3826 % Double Excitation Contribution (+/-): 0.4816 % / 1.1359 % ||T1||/||T2|| : 7.7992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.778827 | | 1 1 | 2 2 | 58 | | 0.210395 | | 1 1 | 3 2 | 59 | | -0.479009 | | 1 1 | 6 2 | 62 | | 0.205033 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.006477 | | 1 1 1 1 | 24 1 2 1 | 80 1 | (-) 3161 | 0.005163 | | 1 1 1 1 | 25 1 2 1 | 81 1 | (+) 3241 | -0.005284 | | 1 1 1 1 | 30 1 2 1 | 86 1 | (-) 3656 | 0.006688 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.006156 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.007275 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.007340 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.008993 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.005616 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.010153 | | 1 1 1 1 | 3 24 2 1 | 59 24 | (-) 1735 | 0.006179 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.006716 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.006600 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.014107 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.005917 | | 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.013115 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.015731 | | 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | -0.005118 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.015828 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.015686 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | 0.011087 | | 1 1 1 1 | 23 1 2 2 | 79 57 | (-) 3138 | -0.006404 | | 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.006710 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.010238 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.007312 | | 1 1 1 1 | 33 1 2 2 | 89 57 | (-) 3973 | 0.005091 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.008363 | | 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | -0.007716 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.009466 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.009829 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.009225 | | 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.007302 | | 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | 0.006633 | | 2 1 2 1 | 17 1 1 1 | 129 1 | (-) 8257 | -0.005285 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.006776 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.008323 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.011758 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.014445 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.014310 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.017101 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.014530 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.017624 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.017932 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.021949 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.007751 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.009149 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | -0.006145 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | -0.007063 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.011915 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.014391 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.006624 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.007960 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.008265 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.010902 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | 0.005509 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | 0.005863 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.005445 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.007315 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.006091 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.005094 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.007029 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.009073 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.008316 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.010223 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.009131 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.011387 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.010615 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.013253 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.005376 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.006309 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.007347 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.008931 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (+) 8060 | -0.005149 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.006799 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.005409 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.005398 | | 3 1 3 1 | 17 1 1 1 | 160 1 | (-) 12721 | -0.005285 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.006776 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.008323 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.011758 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.014445 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.014310 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.017101 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.014530 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.017624 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.017932 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.021949 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.007751 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.009149 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | -0.006145 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | -0.007063 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.011915 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.014391 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.006624 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.007960 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.008265 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.010902 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | 0.005509 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | 0.005863 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.005445 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.007315 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.006091 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.005094 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.007029 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.009073 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.008316 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.010223 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.009131 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.011387 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.010615 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.013253 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.005376 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.006309 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.007347 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.008931 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (+) 12462 | -0.005149 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.006799 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.005409 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.005398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.198376 Printed all double excitations greater than 0.005087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6847 % Double Excitation Contribution (+/-): 0.4738 % / 0.8414 % ||T1||/||T2|| : 8.6620 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 | 113 | | 0.506538 | | 2 2 | 2 1 | 114 | | 0.390466 | | 2 2 | 3 1 | 115 | | 0.200574 | | 3 3 | 1 1 | 144 | | 0.506538 | | 3 3 | 2 1 | 145 | | 0.390466 | | 3 3 | 3 1 | 146 | | 0.200574 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | 0.005520 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | -0.005278 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.006922 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.007342 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.005151 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.004765 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | 0.006124 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | -0.006867 | | 2 1 2 1 | 2 10 1 2 | 114 66 | (-) 6507 | -0.004830 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.006667 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.007610 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | -0.004998 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | 0.005452 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.006617 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.007525 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.005222 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.005787 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.006763 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.007878 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.004689 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.005494 | | 2 1 2 1 | 1 22 1 2 | 113 78 | (-) 6406 | -0.004801 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.005520 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.005278 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.006922 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.007342 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.005151 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.004765 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | 0.006124 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | -0.006867 | | 3 1 3 1 | 2 10 1 2 | 145 66 | (-) 10506 | -0.004830 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.006667 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.007610 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | -0.004998 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | 0.005452 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.006617 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.007525 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.005222 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.005787 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.006763 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.007878 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.004689 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.005494 | | 3 1 3 1 | 1 22 1 2 | 144 78 | (-) 10374 | -0.004801 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.006215 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.011559 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.011579 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.016983 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.006628 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.007029 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.011545 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006411 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007436 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.006037 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.006369 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.007190 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.012104 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.005206 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.004650 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008690 | | 2 2 2 2 | 13 2 1 1 | 125 114 | (-) 7864 | 0.004913 | | 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | 0.005786 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.005261 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.009485 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.011567 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.004991 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.011469 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.009288 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.010687 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.009111 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.012227 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.013276 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | -0.004633 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | -0.004980 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.004642 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.005419 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.007475 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.008769 | | 3 2 3 2 | 13 1 1 1 | 156 113 | (-) 12203 | 0.004826 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | 0.004856 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.005772 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.011567 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.004991 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.012592 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.009958 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.005082 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.010328 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.005686 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.009488 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.009360 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.005864 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.006573 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.011469 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.009288 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.009958 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.005082 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.007361 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.005800 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.005451 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.010687 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.009111 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.010328 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.005686 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.005800 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.007135 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.012227 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.013276 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.009488 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.009360 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.005451 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.004633 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.004980 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.004642 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.005419 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.007475 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.008769 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.005864 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.006573 | | 3 2 3 2 | 1 13 1 1 | 144 125 | (-) 10421 | -0.004826 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | 0.004856 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.005772 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.006215 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.011559 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.011579 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.016983 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.006628 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.007029 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.011545 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006411 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007436 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.006037 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.006369 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.007190 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.012104 | | 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | -0.005206 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.004650 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.008690 | | 3 3 3 3 | 13 2 1 1 | 156 145 | (-) 12235 | 0.004913 | | 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | 0.005786 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.005261 | | 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | -0.004827 | | 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | 0.004827 | | 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | 0.004827 | | 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | 0.004827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.198680 Printed all double excitations greater than 0.004587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5863 % Double Excitation Contribution (+/-): 0.3207 % / 1.0930 % ||T1||/||T2|| : 8.3507 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 | 113 | | -0.533205 | | 2 2 | 2 1 | 114 | | -0.382758 | | 3 3 | 1 1 | 144 | | 0.533205 | | 3 3 | 2 1 | 145 | | 0.382758 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.005915 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | 0.005597 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.006967 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.008155 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.005275 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | -0.006256 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | 0.007356 | | 2 1 2 1 | 2 10 1 2 | 114 66 | (-) 6507 | 0.004902 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.006933 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.008148 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.005533 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.006842 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.007999 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.004932 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.005796 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.007012 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.008358 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.005450 | | 2 1 2 1 | 1 22 1 2 | 113 78 | (-) 6406 | 0.005070 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.005915 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.005597 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.006967 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.008155 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.005275 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | 0.006256 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | -0.007356 | | 3 1 3 1 | 2 10 1 2 | 145 66 | (-) 10506 | -0.004902 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.006933 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.008148 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | 0.005533 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.006842 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.007999 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.004932 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.005796 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.007012 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.008358 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.005450 | | 3 1 3 1 | 1 22 1 2 | 144 78 | (-) 10374 | -0.005070 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.006904 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.012583 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.012499 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.018119 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.007052 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.007452 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.012236 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.006783 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007854 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006378 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.006630 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007360 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.012173 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.005223 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.008637 | | 2 2 2 2 | 13 2 1 1 | 125 114 | (-) 7864 | -0.004868 | | 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.005715 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.004941 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.011436 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.004838 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.013748 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.008819 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.013718 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.008455 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.012948 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.012112 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.015121 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | 0.005866 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.004795 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.005819 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.007717 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.009527 | | 3 2 3 2 | 13 1 1 1 | 156 113 | (-) 12203 | -0.005166 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | -0.005161 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.006117 | | 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | -0.004808 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.004838 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.013748 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.014299 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.011179 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.005104 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.011615 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.008064 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.010928 | | 3 2 3 2 | 8 2 1 1 | 151 114 | (-) 11439 | 0.005247 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.005490 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.006935 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.008819 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.013718 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.011179 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.007792 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.006229 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.005726 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.008455 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.012948 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.005104 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.011615 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.006229 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | 0.007611 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.012112 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.015121 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.008064 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.010928 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.005726 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.005866 | | 3 2 3 2 | 2 8 1 1 | 145 120 | (-) 10560 | 0.005247 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.004795 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.005819 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.007717 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.009527 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.005490 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.006935 | | 3 2 3 2 | 1 13 1 1 | 144 125 | (-) 10421 | -0.005166 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | 0.005161 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.006117 | | 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | -0.004808 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.006904 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.012583 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.012499 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.018119 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.007052 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.007452 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.012236 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006783 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007854 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.006378 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.006630 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.007360 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.012173 | | 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | -0.005223 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.008637 | | 3 3 3 3 | 13 2 1 1 | 156 145 | (-) 12235 | 0.004868 | | 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | 0.005715 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.004941 | | 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | 0.005087 | | 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | -0.005022 | | 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | 0.005022 | | 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | 0.005087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9333 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.004756 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 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 0.2868656335 7.8060109687 2 0.3517882204 9.5726444254 3 0.3668176067 9.9816148311 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.958715081887632 @@ 2 2 -106.893792494966334 @@ 2 3 -106.878763108641152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3156 % Double Excitation Contribution : 4.6844 % ||T1||/||T2|| : 4.5108 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 | 63 | | 0.781125 | | 1 2 | 2 1 | 64 | | 0.200279 | | 1 2 | 3 1 | 65 | | -0.466625 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.044863 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.054575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.195259 Printed all double excitations greater than 0.043287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5475 % Double Excitation Contribution : 4.4525 % ||T1||/||T2|| : 4.6324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.762266 | | 2 1 | 2 2 | 33 | | 0.522768 | | 2 1 | 3 2 | 34 | | 0.227235 | | 2 1 | 4 2 | 35 | | -0.200429 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.044018 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.043174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195497 Printed all double excitations greater than 0.042202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4748 % Double Excitation Contribution : 4.5252 % ||T1||/||T2|| : 4.5933 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 | 64 | | 0.812282 | | 1 2 | 4 1 | 66 | | 0.357566 | | 1 2 | 7 1 | 69 | | 0.262490 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | -0.046496 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.057681 | | 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.045038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9296 Printed all single excitations greater than 0.195422 Printed all double excitations greater than 0.042545 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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 0.2837325292 7.7207548657 2 0.3495174346 9.5108532019 3 0.3638002002 9.8995070245 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.961848186120875 @@ 2 2 -106.896063280716319 @@ 2 3 -106.881780515103841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4825 % Double Excitation Contribution (+/-): 0.3762 % / 1.1413 % ||T1||/||T2|| : 8.0559 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 | 63 | | 0.778281 | | 1 2 | 2 1 | 64 | | 0.219788 | | 1 2 | 3 1 | 65 | | -0.472664 | | 1 2 | 6 1 | 68 | | 0.199845 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.026689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.024637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4641 % Double Excitation Contribution (+/-): 0.4396 % / 1.0963 % ||T1||/||T2|| : 8.0068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.757743 | | 2 1 | 2 2 | 33 | | 0.538799 | | 2 1 | 3 2 | 34 | | 0.241267 | | 2 1 | 4 2 | 35 | | -0.217543 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | 0.005021 | | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.006216 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.007005 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.007382 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.006241 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.008542 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.009878 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.007212 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.006934 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.013126 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.012729 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.016838 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.012142 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.016075 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.017764 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.021655 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.006358 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.007820 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.006681 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.007504 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.011496 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.013763 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.006364 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.007554 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.007994 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010388 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | 0.005615 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.005812 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | 0.005184 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.006892 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.006979 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.008023 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.011740 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.013565 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.014573 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.016919 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.013758 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.016113 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.017911 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.021494 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.006591 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.007824 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.006758 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.007534 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.011431 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.013697 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.006287 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.007520 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007838 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010318 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.005572 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.005816 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.005084 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.006882 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.009545 | | 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.008821 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.010653 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.010780 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.010499 | | 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.007618 | | 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.006969 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.009121 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.006674 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.011256 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.007275 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.012157 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.011845 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.014918 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.005022 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.006486 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.008150 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009779 | | 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | -0.005008 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.005215 | | 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.005214 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.005326 | | 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.005250 | | 1 1 2 1 | 18 1 1 1 | 80 1 | (-) 80 | -0.005114 | | 1 1 2 1 | 24 1 1 1 | 86 1 | (-) 86 | -0.006372 | | 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.006510 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.006618 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.014364 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.005347 | | 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | -0.013188 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.015598 | | 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | 0.005611 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.015152 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.015778 | | 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | -0.010019 | | 1 1 2 1 | 51 41 1 1 | 113 41 | (-) 5473 | 0.006017 | | 1 1 2 1 | 53 41 1 1 | 115 41 | (-) 5475 | 0.005787 | | 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | 0.009412 | | 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | 0.004989 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.006097 | | 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.006817 | | 1 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.005380 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (+) 5695 | 0.005870 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007419 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.005684 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.008498 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.009927 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.009782 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.011564 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.010420 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.012167 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.012179 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.014781 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.005564 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.006400 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.008071 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.009670 | | 1 1 2 1 | 34 43 1 1 | 96 43 | (-) 5724 | -0.005330 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (+) 5726 | 0.005618 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.007335 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | 0.006774 | | 4 1 3 1 | 11 1 1 1 | 129 1 | (-) 129 | 0.005019 | | 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.007391 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.005252 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | -0.005385 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | 0.006628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198458 Printed all double excitations greater than 0.004957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5040 % Double Excitation Contribution (+/-): 0.3731 % / 1.1229 % ||T1||/||T2|| : 8.1146 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 | 63 | | -0.240471 | | 1 2 | 2 1 | 64 | | 0.793271 | | 1 2 | 4 1 | 66 | | 0.378600 | | 1 2 | 7 1 | 69 | | 0.287248 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.027515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.198498 Printed all double excitations greater than 0.024462 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 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 0.2868656335 7.8060109687 2 0.3517882204 9.5726444254 3 0.3668176067 9.9816148311 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.958715081887647 @@ 3 2 -106.893792494966334 @@ 3 3 -106.878763108641152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3156 % Double Excitation Contribution : 4.6844 % ||T1||/||T2|| : 4.5108 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 | 79 | | 0.781125 | | 1 3 | 2 1 | 80 | | 0.200279 | | 1 3 | 3 1 | 81 | | -0.466625 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.044863 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.054575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.195259 Printed all double excitations greater than 0.043287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5475 % Double Excitation Contribution : 4.4525 % ||T1||/||T2|| : 4.6324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.762266 | | 3 1 | 2 2 | 33 | | 0.522768 | | 3 1 | 3 2 | 34 | | 0.227235 | | 3 1 | 4 2 | 35 | | -0.200429 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.043174 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.044018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195497 Printed all double excitations greater than 0.042202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4748 % Double Excitation Contribution : 4.5252 % ||T1||/||T2|| : 4.5933 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 | 80 | | 0.812282 | | 1 3 | 4 1 | 82 | | 0.357566 | | 1 3 | 7 1 | 85 | | 0.262490 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.045038 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | -0.046496 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.057681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9296 Printed all single excitations greater than 0.195422 Printed all double excitations greater than 0.042545 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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 0.2837325292 7.7207548657 2 0.3495174346 9.5108532019 3 0.3638002002 9.8995070245 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.961848186120889 @@ 3 2 -106.896063280716319 @@ 3 3 -106.881780515103856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4825 % Double Excitation Contribution (+/-): 0.3762 % / 1.1413 % ||T1||/||T2|| : 8.0559 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 | 79 | | 0.778281 | | 1 3 | 2 1 | 80 | | 0.219788 | | 1 3 | 3 1 | 81 | | -0.472664 | | 1 3 | 6 1 | 84 | | 0.199845 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.026689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.024637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4641 % Double Excitation Contribution (+/-): 0.4396 % / 1.0963 % ||T1||/||T2|| : 8.0068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.757743 | | 3 1 | 2 2 | 33 | | 0.538799 | | 3 1 | 3 2 | 34 | | 0.241267 | | 3 1 | 4 2 | 35 | | -0.217543 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | 0.005019 | | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.006216 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.007005 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.007382 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.006241 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.008542 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.009878 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.008023 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.013565 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.016919 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.016113 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.021494 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.007824 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.007534 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.013697 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.007520 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010318 | | 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.005816 | | 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | -0.006882 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.007212 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.006934 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.013126 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.012729 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.016838 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.012142 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.016075 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.017764 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.021655 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.006358 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.007820 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.006681 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.007504 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.011496 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.013763 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.006364 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.007554 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007994 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010388 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.005615 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.005812 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | 0.005184 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | -0.006892 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.009545 | | 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.008821 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.010653 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.010780 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.010499 | | 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.007618 | | 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.006969 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.005684 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.009927 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.011564 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.012167 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.014781 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.006400 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.009670 | | 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | -0.005008 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.005326 | | 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.005250 | | 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.005215 | | 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.005214 | | 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | 0.006510 | | 4 1 2 1 | 3 43 1 1 | 65 43 | (-) 5693 | -0.005330 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.007335 | | 1 1 3 1 | 2 1 1 1 | 80 1 | (-) 80 | -0.005114 | | 1 1 3 1 | 8 1 1 1 | 86 1 | (-) 86 | -0.006372 | | 1 1 3 1 | 51 1 1 1 | 129 1 | (-) 129 | 0.005021 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.006618 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.014364 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.005347 | | 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | -0.013188 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.015598 | | 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | 0.005611 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.015152 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.015778 | | 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | -0.010019 | | 1 1 3 1 | 35 41 1 1 | 113 41 | (-) 5473 | 0.006017 | | 1 1 3 1 | 37 41 1 1 | 115 41 | (-) 5475 | 0.005787 | | 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | 0.009412 | | 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.007391 | | 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | 0.004989 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.006097 | | 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.006817 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.009121 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.006674 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.011256 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.007275 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.012157 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.011845 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.014918 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.005022 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.006486 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.008150 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.009779 | | 1 1 3 1 | 18 43 1 1 | 96 43 | (-) 5724 | -0.005380 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (+) 5726 | 0.005870 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.007419 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.005252 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | 0.006628 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | 0.006774 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.017911 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.006591 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.006758 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.011431 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | -0.006287 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.007838 | | 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | -0.005572 | | 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | -0.005084 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.008498 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.009782 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.010420 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.012179 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.005564 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.008071 | | 3 2 2 1 | 18 17 1 2 | 50 48 | (+) 27784 | -0.005618 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.006979 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.011740 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.014573 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.013758 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | 0.005385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198458 Printed all double excitations greater than 0.004957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5040 % Double Excitation Contribution (+/-): 0.3731 % / 1.1229 % ||T1||/||T2|| : 8.1146 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 | 79 | | -0.240471 | | 1 3 | 2 1 | 80 | | 0.793271 | | 1 3 | 4 1 | 82 | | 0.378600 | | 1 3 | 7 1 | 85 | | 0.287248 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.027515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.198498 Printed all double excitations greater than 0.024462 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 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 0.3518225352 9.5735781788 2 0.3531768540 9.6104310674 3 0.4245170476 11.5516964848 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.893758180158244 @@ 4 2 -106.892403861381069 @@ 4 3 -106.821063667791009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3155 % Double Excitation Contribution : 4.6845 % ||T1||/||T2|| : 4.5108 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 | 64 | | 0.541009 | | 2 3 | 2 1 | 65 | | 0.368119 | | 3 2 | 1 1 | 33 | | 0.541010 | | 3 2 | 2 1 | 34 | | 0.368120 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.010323 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010251 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010251 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010322 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.009615 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.016942 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | 0.010240 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | -0.009341 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | -0.009056 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.011698 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.018244 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.020528 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.021300 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.009638 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.011116 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.009021 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.009160 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.012006 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.011353 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.015280 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.024877 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.030317 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.029384 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.037814 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.015007 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.015204 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.025020 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013769 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015813 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012921 | | 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | 0.008759 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.025214 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.011395 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.008982 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.016983 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.009370 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.010766 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.010703 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.016033 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.017038 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.018089 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.009400 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.016503 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.014892 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.016494 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.016186 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.013226 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.020894 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.025002 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.023829 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.030257 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.011488 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.011738 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.019313 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.010522 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012540 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.009797 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.010044 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.009332 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.010557 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.011064 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.010405 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.020251 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.009348 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.013293 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.016503 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.014892 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.015280 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.024877 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.030316 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.029384 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.037814 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.015007 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.015204 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.025020 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013769 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015813 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012921 | | 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | 0.008759 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.010044 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.009332 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.010557 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.011064 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.010405 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.018244 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.020527 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.021300 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.025214 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.011395 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.008982 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016983 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.009370 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.010766 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.016494 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.016186 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.016942 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.010240 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.009341 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.009056 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.010703 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.009400 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.009615 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.009160 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.012006 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.011353 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.013226 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.020894 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.025002 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.023829 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.030257 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.011488 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.011738 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.019313 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.010522 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012540 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.009797 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.016033 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.017037 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.018089 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.020251 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.009348 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013293 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.011698 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.009638 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.011116 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.009021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.195259 Printed all double excitations greater than 0.008657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5418 % Double Excitation Contribution : 4.4582 % ||T1||/||T2|| : 4.6293 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 | 64 | | 0.543624 | | 2 3 | 2 1 | 65 | | 0.366493 | | 3 2 | 1 1 | 33 | | -0.543624 | | 3 2 | 2 1 | 34 | | -0.366493 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.010390 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010390 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010390 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.010390 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.009628 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.017025 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.010294 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.009390 | | 4 1 1 1 | 14 5 1 2 | 14 61 | 23610 | 0.009099 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.015488 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.019133 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.020183 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.010422 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.009198 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012047 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.011401 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.013100 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.023448 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.029729 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.028893 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.037710 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.014903 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.015254 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.025000 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.013764 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015806 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012941 | | 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | -0.008755 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.024611 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.011089 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.008894 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016685 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | -0.009214 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.010584 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.010355 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.015488 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.016686 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.017670 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.009146 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.016602 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.014969 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.016583 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.016265 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.013100 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020750 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.024942 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.023793 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.030350 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.011533 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.011832 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.019413 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.010588 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012635 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.009868 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.010028 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.009295 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.010527 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.011025 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.010358 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.020085 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.009270 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013234 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.008701 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.016602 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.014969 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.013100 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.023448 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.029729 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.028893 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.037710 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.014903 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.015254 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.025000 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013764 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015806 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012941 | | 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | 0.008755 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.010028 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.009295 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.010527 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.011025 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.010358 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.015488 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.019133 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.020183 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.024611 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.011089 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.008894 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016685 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.009214 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.010584 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.016583 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.016265 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.017025 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.010294 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.009390 | | 3 2 2 2 | 18 6 1 1 | 50 118 | 29004 | -0.009099 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.010355 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.009146 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.009628 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.009198 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.012047 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.011401 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.013100 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.020750 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.024942 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.023793 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.030350 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.011533 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.011832 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.019413 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.010588 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012635 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.009868 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.015488 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.016686 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.017670 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.020085 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.009270 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013234 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.008701 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.010422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.195491 Printed all double excitations greater than 0.008446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4320 % Double Excitation Contribution : 4.5680 % ||T1||/||T2|| : 4.5707 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 | 64 | | -0.405595 | | 2 3 | 2 1 | 65 | | 0.517146 | | 2 3 | 4 1 | 67 | | -0.202229 | | 3 2 | 1 1 | 33 | | -0.405566 | | 3 2 | 2 1 | 34 | | 0.517107 | | 3 2 | 4 1 | 36 | | -0.202214 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 2 1 1 | 91 2 | 225 | -0.009891 | | 1 2 3 1 | 49 2 1 1 | 127 2 | 261 | 0.009809 | | 3 1 1 2 | 2 9 1 1 | 2 71 | 9382 | 0.009810 | | 3 1 1 2 | 2 45 1 1 | 2 107 | 14206 | 0.009892 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.013723 | | 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | -0.009175 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.008577 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.011523 | | 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | 0.010751 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.011927 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025136 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.028209 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.029130 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.010203 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.012974 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.013159 | | 4 1 1 1 | 8 11 1 2 | 8 67 | 24168 | 0.009326 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.011265 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.009026 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.008785 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.011385 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.016500 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.022904 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.020446 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.028764 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.010172 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.012625 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.018835 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.010357 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011897 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.010317 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.035772 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.015147 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.013874 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.024002 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.013219 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.015136 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | 0.012115 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.009295 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.021712 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.022904 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.024174 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | -0.011741 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.010495 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.013502 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.011898 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.013012 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.012171 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.009749 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.012798 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.018788 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.015629 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.022854 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.010208 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.014363 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.009313 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.015206 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.013901 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.015456 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.015643 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.015734 | | 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | 0.010307 | | 2 1 3 1 | 29 6 1 2 | 92 62 | 23782 | -0.009291 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028467 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.012067 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.010402 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.018636 | | 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.010152 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.012025 | | 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | 0.009138 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.011851 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.013503 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.011899 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.011386 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.016501 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.022905 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.020447 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.028766 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.010173 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.012626 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.018836 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.010357 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.011898 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.010318 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.015207 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.013902 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.015458 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.015644 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.015735 | | 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | 0.010307 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025138 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.028211 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.029132 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.035775 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.015148 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.013875 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.024004 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.013220 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.015137 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | 0.012116 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.013013 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.012172 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.013724 | | 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | -0.009175 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.008578 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.011524 | | 3 2 2 2 | 2 8 1 1 | 34 120 | 29176 | -0.009291 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.009296 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.011266 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | -0.011742 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.010495 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.009026 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | -0.008786 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.009750 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.012799 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.018790 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.015630 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.022856 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.010209 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.014364 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.009314 | | 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | 0.010751 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.021713 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.022905 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.024176 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028469 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.012068 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.010403 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.018637 | | 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.010153 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.012026 | | 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | 0.009139 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.011928 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.011852 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.010203 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.012975 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.013160 | | 2 2 3 2 | 12 12 1 1 | 75 124 | 29593 | 0.009327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.195379 Printed all double excitations greater than 0.008549 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 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 0.3481678645 9.4741295292 2 0.3526801063 9.5969138761 3 0.4230779318 11.5125361522 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.897412850895066 @@ 4 2 -106.892900609033973 @@ 4 3 -106.822502783578045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5862 % Double Excitation Contribution (+/-): 0.3207 % / 1.0930 % ||T1||/||T2|| : 8.3507 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 | 64 | | 0.533194 | | 2 3 | 2 1 | 65 | | 0.382779 | | 3 2 | 1 1 | 33 | | 0.533186 | | 3 2 | 2 1 | 34 | | 0.382774 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | 0.005021 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005086 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005086 | | 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | 0.005021 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.007012 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.008358 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | -0.005069 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007891 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.009903 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.010383 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.005869 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.005915 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.005598 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.006355 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.011397 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.014504 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.014127 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.018498 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.007336 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.007493 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012296 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006780 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007798 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006366 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.012880 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.005783 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.008765 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.004866 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.005620 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006409 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.007909 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.005105 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.008595 | | 3 1 2 1 | 18 9 1 2 | 50 65 | (-) 24022 | 0.004797 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.006967 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.008154 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.006256 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.007355 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.006933 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.008148 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.006842 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.007999 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.005080 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.004838 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.009254 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.008819 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.011798 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.008456 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.011319 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.012112 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.014739 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.005581 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.004795 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.005778 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007716 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009464 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.005167 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | 0.005160 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006170 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | -0.004818 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.005275 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | -0.004903 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.005534 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.004932 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.005797 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.005451 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.008064 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.010226 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.005490 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006809 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.006967 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.008155 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.006256 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.007356 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.006355 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.011397 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.014504 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.014127 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.018499 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.007336 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.007494 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012297 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006780 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007798 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006366 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.005275 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.004903 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.005534 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.004932 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.005797 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.005451 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.007891 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.009903 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.010384 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.012880 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.005783 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008766 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.004866 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.005620 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.006933 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.008148 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.006842 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.007999 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.007012 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.008358 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | -0.005069 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.004839 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.008819 | | 3 2 2 2 | 23 10 1 1 | 55 122 | (-) 29385 | 0.004797 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.008456 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.005105 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.004795 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007716 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005490 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.005915 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.005598 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.005080 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.009254 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.011798 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.011319 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.014739 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.005581 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.005778 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009464 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | -0.005168 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006171 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | -0.004818 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.006408 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.007910 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.008595 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.010226 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006809 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.005869 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.012113 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.008064 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | -0.005160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.004756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5085 % Double Excitation Contribution (+/-): 0.3349 % / 1.1566 % ||T1||/||T2|| : 8.1268 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 | 64 | | -0.550212 | | 2 3 | 2 1 | 65 | | -0.373145 | | 3 2 | 1 1 | 33 | | 0.550220 | | 3 2 | 2 1 | 34 | | 0.373150 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | 0.005208 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005208 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.005207 | | 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | -0.005207 | | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.004891 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.007233 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.008616 | | 4 1 1 1 | 6 5 1 2 | 6 61 | (-) 23602 | -0.005211 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.005796 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009046 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.010302 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.010651 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.005622 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006104 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.005768 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007693 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.012551 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.015351 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.014889 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.019220 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.007635 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.007752 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012741 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007018 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008069 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006588 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.012770 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.005764 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.008628 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.005514 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006478 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.007822 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.005281 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.008560 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.007170 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.008403 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.006449 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.007579 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.007132 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.008395 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.007041 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.008235 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.005328 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.005241 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.009672 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.009394 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.012266 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.008990 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.011732 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.012804 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.015210 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.005730 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.004983 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.005945 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008103 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009732 | | 2 1 3 1 | 21 5 1 2 | 84 61 | (-) 23680 | -0.005305 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | 0.005437 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006324 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | -0.004954 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.005100 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.005365 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.005623 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.005278 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.008223 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.009964 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.005560 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006602 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.007169 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.008403 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.006449 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.007579 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.007693 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.012551 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.015351 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.014888 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.019220 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.007635 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.007752 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012740 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007018 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008069 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006588 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.005100 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.005365 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.005623 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.005278 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.009046 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.010302 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010650 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012770 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.005764 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008628 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.005514 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.007132 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.008395 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007041 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008235 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007233 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.008616 | | 3 2 2 2 | 10 6 1 1 | 42 118 | (-) 28996 | 0.005211 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.005241 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.009394 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.008990 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.005282 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.004983 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.008103 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.005560 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.004891 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006103 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | 0.005768 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.005328 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.009672 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.012266 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.011732 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.015210 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.005730 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.005945 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009732 | | 2 2 3 2 | 26 6 1 1 | 89 118 | (-) 29043 | 0.005305 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006324 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.004954 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.006478 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.007821 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.008560 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.009964 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006602 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.005796 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.005622 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.012804 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.008223 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.005437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.198503 Printed all double excitations greater than 0.004885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4892 % Double Excitation Contribution (+/-): 0.3721 % / 1.1387 % ||T1||/||T2|| : 8.0741 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 | 64 | | -0.433754 | | 2 3 | 2 1 | 65 | | 0.504901 | | 2 3 | 4 1 | 67 | | -0.209307 | | 3 2 | 1 1 | 33 | | -0.433607 | | 3 2 | 2 1 | 34 | | 0.504653 | | 3 2 | 4 1 | 36 | | -0.209215 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.006229 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.007298 | | 4 1 1 1 | 6 6 2 2 | 22 62 | (-) 23712 | 0.005615 | | 4 1 1 1 | 16 6 2 2 | 32 62 | (-) 23722 | -0.005250 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007345 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010260 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.013755 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013283 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.005263 | | 4 1 1 1 | 2 11 1 2 | 2 67 | (-) 24162 | 0.005441 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.006631 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.005188 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.010002 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.012230 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.011492 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.015438 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.005580 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.006683 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.010107 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.005548 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.006359 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.005499 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017314 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.007177 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.006824 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.011627 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.006431 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007392 | | 3 1 2 1 | 11 7 1 2 | 43 63 | (-) 23827 | -0.005904 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.006470 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008132 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.009361 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.011173 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.006093 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.010697 | | 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.005206 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.006199 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.007164 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.005511 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.006330 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.005921 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.006922 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.005572 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.006499 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011375 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008299 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.008848 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.010029 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.009259 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.009042 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.010645 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.012305 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.005381 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.006391 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.007736 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.004991 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.006380 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.007459 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | 0.005680 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | -0.006807 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.006419 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.007569 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006497 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007652 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.006365 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.007696 | | 2 1 3 1 | 23 6 1 2 | 86 62 | (-) 23776 | -0.005043 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011216 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013716 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.005641 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.005140 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.007253 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.008991 | | 2 1 3 1 | 7 7 1 2 | 70 63 | (-) 23854 | -0.004922 | | 2 1 3 1 | 9 7 1 2 | 72 63 | (+) 23856 | 0.004930 | | 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | -0.005857 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.006201 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.007166 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.005512 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.006332 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.005190 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.010006 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.012234 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.011495 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.015443 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.005582 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.006686 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.010110 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.005550 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.006361 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.005502 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.006383 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.007462 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | 0.005682 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.006811 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.006421 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.007572 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006500 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007655 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.006368 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007700 | | 4 2 1 2 | 12 8 2 1 | 28 120 | (-) 29170 | -0.005046 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010265 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.013761 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.013290 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017323 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.007182 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.006828 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.011634 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.006435 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007396 | | 4 2 1 2 | 16 9 1 1 | 16 121 | (-) 29252 | -0.005908 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.005922 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.006924 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.005573 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.006501 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.006231 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.007300 | | 3 2 2 2 | 26 7 1 1 | 58 119 | (-) 29106 | 0.005618 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011379 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.006473 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.008848 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.009368 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.009262 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.006095 | | 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.005209 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.006393 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.007257 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.008301 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.010032 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.009044 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.012308 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.005383 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.007738 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.004993 | | 2 2 3 2 | 5 7 1 1 | 68 119 | (-) 29116 | -0.005253 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008135 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.011178 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.010702 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.013724 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.005644 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.005142 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.008996 | | 2 2 3 2 | 12 8 1 1 | 75 120 | (-) 29217 | -0.004925 | | 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | -0.005860 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007347 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.005265 | | 2 2 3 2 | 6 12 1 1 | 69 124 | (-) 29587 | 0.005444 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.006634 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.010648 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011222 | | 2 3 3 3 | 7 1 1 1 | 70 144 | (+) 31468 | -0.004933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.004917 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster RSTAR energy : -107.2455807153488365 Iter. 1: Coupled cluster CC3 energy : -107.2555510634029474 Iter. 2: Coupled cluster CC3 energy : -107.2550373990690957 Iter. 3: Coupled cluster CC3 energy : -107.2551307697084866 Iter. 4: Coupled cluster CC3 energy : -107.2551887077737831 Iter. 5: Coupled cluster CC3 energy : -107.2551914733028298 Iter. 6: Coupled cluster CC3 energy : -107.2551865357145857 Iter. 7: Coupled cluster CC3 energy : -107.2551869363630317 Iter. 8: Coupled cluster CC3 energy : -107.2551873160443847 Iter. 9: Coupled cluster CC3 energy : -107.2551872176532015 Iter. 10: Coupled cluster CC3 energy : -107.2551872434793410 Iter. 11: Coupled cluster CC3 energy : -107.2551872490482339 CC3 energy converged to within 0.10D-07 is -107.255187249048 Final 2-norm of the CC vector function: 4.35984385D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9482878223 Total RSTAR energy: -107.2455807153 Total CC3 energy: -107.2551872490 +--------------------------------------------+ ! 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: 37954 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= 0.364124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2809758166 7.6457408996 2 0.3513646192 9.5611176511 3 0.3615775373 9.8390252894 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.974211432434245 @@ 1 2 -106.903822629839524 @@ 1 3 -106.893609711741078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5248 % Double Excitation Contribution : 8.4752 % ||T1||/||T2|| : 3.2862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.760591 | | 1 1 | 3 2 | 59 | | -0.465308 | | 1 1 | 6 2 | 62 | | 0.198899 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.059024 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.061696 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.059024 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.061696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9215 Printed all single excitations greater than 0.191337 Printed all double excitations greater than 0.058224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6152 % Double Excitation Contribution : 7.3848 % ||T1||/||T2|| : 3.5414 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 | 113 | | 0.532780 | | 2 2 | 2 1 | 114 | | 0.363523 | | 3 3 | 1 1 | 144 | | -0.532780 | | 3 3 | 2 1 | 145 | | -0.363523 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.011461 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.013451 | | 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.011563 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.012464 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.027486 | | 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | -0.016345 | | 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | 0.021875 | | 2 1 2 1 | 2 10 1 2 | 114 66 | 6507 | 0.013351 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.022771 | | 2 1 2 1 | 2 13 1 2 | 114 69 | 6510 | -0.014268 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.020266 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.013672 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.020211 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.012236 | | 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | 0.011614 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.011461 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.013451 | | 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | -0.011563 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | -0.012464 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.027486 | | 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | 0.016345 | | 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | -0.021875 | | 3 1 3 1 | 2 10 1 2 | 145 66 | 10506 | -0.013351 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.022771 | | 3 1 3 1 | 2 13 1 2 | 145 69 | 10509 | 0.014268 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.020266 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | 0.013672 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.020211 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.012236 | | 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | -0.011614 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.022577 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.051746 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.049282 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.045919 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.048733 | | 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.019756 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | -0.017417 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.028479 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.014908 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.016502 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.012535 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.024835 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.037210 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.037130 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.032691 | | 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | -0.015830 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.019439 | | 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | 0.011222 | | 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | -0.011471 | | 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.018647 | | 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.014914 | | 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.011236 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.019908 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.033715 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.031404 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.039434 | | 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | -0.014731 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | -0.014099 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.022354 | | 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.011571 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.013266 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.019908 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.016687 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.017320 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.024840 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.015038 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.033715 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | 0.016687 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.031404 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.017320 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.039434 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.024840 | | 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | 0.014731 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.014099 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.022354 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.015038 | | 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | -0.011571 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.013266 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.022577 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.051746 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.049282 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.045919 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.048733 | | 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.019756 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.017417 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.028479 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.014908 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.016502 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.012535 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.024835 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | 0.037210 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.037130 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.032691 | | 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | 0.015830 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.019439 | | 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | -0.011222 | | 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | 0.011471 | | 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.018647 | | 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.014914 | | 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.011236 | | 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | -0.010881 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.010965 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | -0.010965 | | 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | -0.010881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.192474 Printed all double excitations greater than 0.010870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9612 % Double Excitation Contribution : 8.0388 % ||T1||/||T2|| : 3.3823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | -0.676751 | | 1 1 | 4 2 | 60 | | -0.287534 | | 1 1 | 7 2 | 63 | | -0.242191 | | 2 2 | 1 1 | 113 | | 0.300993 | | 3 3 | 1 1 | 144 | | 0.300993 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 30 2 2 1 | 86 2 | 3657 | -0.012201 | | 1 1 1 1 | 2 7 2 1 | 58 7 | 1660 | 0.015299 | | 1 1 1 1 | 2 8 2 1 | 58 8 | 1661 | 0.015668 | | 1 1 1 1 | 2 13 2 1 | 58 13 | 1666 | 0.016269 | | 1 1 1 1 | 2 14 2 1 | 58 14 | 1667 | 0.017628 | | 1 1 1 1 | 2 24 2 1 | 58 24 | 1677 | -0.018888 | | 1 1 1 1 | 2 2 2 2 | 58 58 | 1711 | 0.013278 | | 1 1 1 1 | 6 2 2 2 | 62 58 | 1949 | -0.022614 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.048225 | | 1 1 1 1 | 8 2 2 2 | 64 58 | 2074 | -0.011983 | | 1 1 1 1 | 10 2 2 2 | 66 58 | 2203 | -0.035882 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.039836 | | 1 1 1 1 | 15 2 2 2 | 71 58 | 2543 | 0.014794 | | 1 1 1 1 | 16 2 2 2 | 72 58 | 2614 | 0.033851 | | 1 1 1 1 | 18 2 2 2 | 74 58 | 2759 | -0.035247 | | 1 1 1 1 | 22 2 2 2 | 78 58 | 3061 | -0.019142 | | 1 1 1 1 | 23 2 2 2 | 79 58 | 3139 | 0.011808 | | 1 1 1 1 | 28 2 2 2 | 84 58 | 3544 | 0.016019 | | 1 1 1 1 | 30 2 2 2 | 86 58 | 3713 | 0.013920 | | 1 1 1 1 | 7 4 2 2 | 63 60 | 2013 | 0.016368 | | 1 1 1 1 | 10 4 2 2 | 66 60 | 2205 | -0.013935 | | 1 1 1 1 | 13 4 2 2 | 69 60 | 2406 | 0.015961 | | 1 1 1 1 | 16 4 2 2 | 72 60 | 2616 | 0.014163 | | 1 1 1 1 | 18 4 2 2 | 74 60 | 2761 | -0.013845 | | 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | -0.014670 | | 1 1 1 1 | 7 7 2 2 | 63 63 | 2016 | 0.015231 | | 1 1 1 1 | 10 7 2 2 | 66 63 | 2208 | -0.014791 | | 1 1 1 1 | 13 7 2 2 | 69 63 | 2409 | 0.015529 | | 1 1 1 1 | 16 7 2 2 | 72 63 | 2619 | 0.011562 | | 1 1 1 1 | 18 7 2 2 | 74 63 | 2764 | -0.013892 | | 2 1 2 1 | 2 1 1 2 | 114 57 | 6498 | -0.012325 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.012533 | | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.013288 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.012486 | | 2 1 2 1 | 1 2 1 2 | 113 58 | 6386 | 0.022707 | | 2 1 2 1 | 2 2 1 2 | 114 58 | 6499 | 0.041078 | | 2 1 2 1 | 3 2 1 2 | 115 58 | 6613 | 0.051563 | | 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | -0.044749 | | 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | 0.055180 | | 2 1 2 1 | 8 2 1 2 | 120 58 | 7198 | 0.017619 | | 2 1 2 1 | 9 2 1 2 | 121 58 | 7318 | 0.019040 | | 2 1 2 1 | 10 2 1 2 | 122 58 | 7439 | 0.029568 | | 2 1 2 1 | 13 2 1 2 | 125 58 | 7808 | -0.015111 | | 2 1 2 1 | 15 2 1 2 | 127 58 | 8059 | -0.019933 | | 2 1 2 1 | 7 3 1 2 | 119 59 | 7080 | 0.011373 | | 2 1 2 1 | 1 4 1 2 | 113 60 | 6388 | 0.013461 | | 2 1 2 1 | 2 4 1 2 | 114 60 | 6501 | 0.019766 | | 2 1 2 1 | 3 4 1 2 | 115 60 | 6615 | 0.021058 | | 2 1 2 1 | 4 4 1 2 | 116 60 | 6730 | -0.020145 | | 2 1 2 1 | 7 4 1 2 | 119 60 | 7081 | 0.022576 | | 2 1 2 1 | 10 4 1 2 | 122 60 | 7441 | 0.012440 | | 2 1 2 1 | 3 7 1 2 | 115 63 | 6618 | 0.013676 | | 2 1 2 1 | 7 7 1 2 | 119 63 | 7084 | 0.018034 | | 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | 0.011934 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.012233 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.011459 | | 3 1 3 1 | 2 1 1 2 | 145 57 | 10497 | -0.012325 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.012533 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.013288 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.012486 | | 3 1 3 1 | 1 2 1 2 | 144 58 | 10354 | 0.022707 | | 3 1 3 1 | 2 2 1 2 | 145 58 | 10498 | 0.041078 | | 3 1 3 1 | 3 2 1 2 | 146 58 | 10643 | 0.051563 | | 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | -0.044749 | | 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | 0.055180 | | 3 1 3 1 | 8 2 1 2 | 151 58 | 11383 | 0.017619 | | 3 1 3 1 | 9 2 1 2 | 152 58 | 11534 | 0.019040 | | 3 1 3 1 | 10 2 1 2 | 153 58 | 11686 | 0.029568 | | 3 1 3 1 | 13 2 1 2 | 156 58 | 12148 | -0.015111 | | 3 1 3 1 | 15 2 1 2 | 158 58 | 12461 | -0.019933 | | 3 1 3 1 | 7 3 1 2 | 150 59 | 11234 | 0.011373 | | 3 1 3 1 | 1 4 1 2 | 144 60 | 10356 | 0.013461 | | 3 1 3 1 | 2 4 1 2 | 145 60 | 10500 | 0.019766 | | 3 1 3 1 | 3 4 1 2 | 146 60 | 10645 | 0.021058 | | 3 1 3 1 | 4 4 1 2 | 147 60 | 10791 | -0.020145 | | 3 1 3 1 | 7 4 1 2 | 150 60 | 11235 | 0.022576 | | 3 1 3 1 | 10 4 1 2 | 153 60 | 11688 | 0.012440 | | 3 1 3 1 | 3 7 1 2 | 146 63 | 10648 | 0.013676 | | 3 1 3 1 | 7 7 1 2 | 150 63 | 11238 | 0.018034 | | 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | 0.011934 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.012233 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.011459 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.012904 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.028223 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.026996 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.025036 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.027158 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.015913 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.011983 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.016805 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.016740 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.014804 | | 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.023775 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.025557 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.023874 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.021722 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.022680 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.012494 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.025557 | | 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.021497 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.014509 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.014486 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.012010 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | -0.023874 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.014509 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.021722 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.014486 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.022680 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.012010 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.012494 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.012904 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.028223 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.026996 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.025036 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.027158 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.015913 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.011983 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.016805 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.016740 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.014804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9171 Printed all single excitations greater than 0.191793 Printed all double excitations greater than 0.011341 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= 0.361578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280982 7.645909 2 0.351365 9.561134 3 0.361582 9.839152 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.893605043552938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5330 % Double Excitation Contribution : 8.4670 % ||T1||/||T2|| : 3.2879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.760630 | | 1 1 | 3 2 | 59 | | -0.465320 | | 1 1 | 6 2 | 62 | | 0.198897 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.058980 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.061670 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.058980 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.061670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9215 Printed all single excitations greater than 0.191346 Printed all double excitations greater than 0.058196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6202 % Double Excitation Contribution : 7.3798 % ||T1||/||T2|| : 3.5427 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 | 113 | | 0.532811 | | 2 2 | 2 1 | 114 | | 0.363513 | | 3 3 | 1 1 | 144 | | -0.532811 | | 3 3 | 2 1 | 145 | | -0.363513 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.011458 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.013448 | | 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.011561 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.012456 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.027468 | | 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | -0.016335 | | 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | 0.021866 | | 2 1 2 1 | 2 10 1 2 | 114 66 | 6507 | 0.013346 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.022762 | | 2 1 2 1 | 2 13 1 2 | 114 69 | 6510 | -0.014262 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.020260 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.013668 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.020208 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.012234 | | 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | 0.011611 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.011458 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.013448 | | 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | -0.011561 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | -0.012456 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.027468 | | 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | 0.016335 | | 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | -0.021866 | | 3 1 3 1 | 2 10 1 2 | 145 66 | 10506 | -0.013346 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.022762 | | 3 1 3 1 | 2 13 1 2 | 145 69 | 10509 | 0.014262 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.020260 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | 0.013668 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.020208 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.012234 | | 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | -0.011611 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.022561 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.051714 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.049258 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.045900 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.048719 | | 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.019751 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | -0.017414 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.028476 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.014907 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.016501 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.012535 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.024821 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.037197 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.037116 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.032683 | | 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | -0.015826 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.019436 | | 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | 0.011221 | | 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | -0.011470 | | 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.018646 | | 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.014914 | | 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.011236 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.019894 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.033694 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.031387 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.039421 | | 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | -0.014726 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | -0.014096 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.022350 | | 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.011569 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.013265 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.019894 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.016676 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.017311 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.024833 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.015036 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.033694 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | 0.016676 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.031387 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.017311 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.039421 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.024833 | | 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | 0.014726 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.014096 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.022350 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.015036 | | 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | -0.011569 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.013265 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.022561 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.051714 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.049258 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.045900 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.048719 | | 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.019751 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.017414 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.028476 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.014907 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.016501 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.012535 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.024821 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | 0.037197 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.037116 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.032683 | | 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | 0.015826 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.019436 | | 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | -0.011221 | | 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | 0.011470 | | 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.018646 | | 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.014914 | | 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.011236 | | 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | -0.010881 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.010965 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | -0.010965 | | 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | -0.010881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.192479 Printed all double excitations greater than 0.010866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9682 % Double Excitation Contribution : 8.0318 % ||T1||/||T2|| : 3.3839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | -0.676778 | | 1 1 | 4 2 | 60 | | -0.287551 | | 1 1 | 7 2 | 63 | | -0.242180 | | 2 2 | 1 1 | 113 | | 0.301003 | | 3 3 | 1 1 | 144 | | 0.301003 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 30 2 2 1 | 86 2 | 3657 | -0.012200 | | 1 1 1 1 | 2 7 2 1 | 58 7 | 1660 | 0.015294 | | 1 1 1 1 | 2 8 2 1 | 58 8 | 1661 | 0.015663 | | 1 1 1 1 | 2 13 2 1 | 58 13 | 1666 | 0.016265 | | 1 1 1 1 | 2 14 2 1 | 58 14 | 1667 | 0.017624 | | 1 1 1 1 | 2 24 2 1 | 58 24 | 1677 | -0.018887 | | 1 1 1 1 | 2 2 2 2 | 58 58 | 1711 | 0.013266 | | 1 1 1 1 | 6 2 2 2 | 62 58 | 1949 | -0.022596 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.048191 | | 1 1 1 1 | 8 2 2 2 | 64 58 | 2074 | -0.011975 | | 1 1 1 1 | 10 2 2 2 | 66 58 | 2203 | -0.035863 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.039821 | | 1 1 1 1 | 15 2 2 2 | 71 58 | 2543 | 0.014791 | | 1 1 1 1 | 16 2 2 2 | 72 58 | 2614 | 0.033841 | | 1 1 1 1 | 18 2 2 2 | 74 58 | 2759 | -0.035240 | | 1 1 1 1 | 22 2 2 2 | 78 58 | 3061 | -0.019138 | | 1 1 1 1 | 23 2 2 2 | 79 58 | 3139 | 0.011805 | | 1 1 1 1 | 28 2 2 2 | 84 58 | 3544 | 0.016019 | | 1 1 1 1 | 30 2 2 2 | 86 58 | 3713 | 0.013920 | | 1 1 1 1 | 7 4 2 2 | 63 60 | 2013 | 0.016359 | | 1 1 1 1 | 10 4 2 2 | 66 60 | 2205 | -0.013929 | | 1 1 1 1 | 13 4 2 2 | 69 60 | 2406 | 0.015956 | | 1 1 1 1 | 16 4 2 2 | 72 60 | 2616 | 0.014159 | | 1 1 1 1 | 18 4 2 2 | 74 60 | 2761 | -0.013842 | | 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | -0.014665 | | 1 1 1 1 | 7 7 2 2 | 63 63 | 2016 | 0.015224 | | 1 1 1 1 | 10 7 2 2 | 66 63 | 2208 | -0.014784 | | 1 1 1 1 | 13 7 2 2 | 69 63 | 2409 | 0.015525 | | 1 1 1 1 | 16 7 2 2 | 72 63 | 2619 | 0.011559 | | 1 1 1 1 | 18 7 2 2 | 74 63 | 2764 | -0.013889 | | 2 1 2 1 | 2 1 1 2 | 114 57 | 6498 | -0.012314 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.012523 | | 2 1 2 1 | 4 1 1 2 | 116 57 | 6727 | 0.013278 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.012478 | | 2 1 2 1 | 1 2 1 2 | 113 58 | 6386 | 0.022686 | | 2 1 2 1 | 2 2 1 2 | 114 58 | 6499 | 0.041044 | | 2 1 2 1 | 3 2 1 2 | 115 58 | 6613 | 0.051526 | | 2 1 2 1 | 4 2 1 2 | 116 58 | 6728 | -0.044721 | | 2 1 2 1 | 7 2 1 2 | 119 58 | 7079 | 0.055157 | | 2 1 2 1 | 8 2 1 2 | 120 58 | 7198 | 0.017612 | | 2 1 2 1 | 9 2 1 2 | 121 58 | 7318 | 0.019035 | | 2 1 2 1 | 10 2 1 2 | 122 58 | 7439 | 0.029562 | | 2 1 2 1 | 13 2 1 2 | 125 58 | 7808 | -0.015109 | | 2 1 2 1 | 15 2 1 2 | 127 58 | 8059 | -0.019931 | | 2 1 2 1 | 7 3 1 2 | 119 59 | 7080 | 0.011368 | | 2 1 2 1 | 1 4 1 2 | 113 60 | 6388 | 0.013450 | | 2 1 2 1 | 2 4 1 2 | 114 60 | 6501 | 0.019751 | | 2 1 2 1 | 3 4 1 2 | 115 60 | 6615 | 0.021045 | | 2 1 2 1 | 4 4 1 2 | 116 60 | 6730 | -0.020134 | | 2 1 2 1 | 7 4 1 2 | 119 60 | 7081 | 0.022567 | | 2 1 2 1 | 10 4 1 2 | 122 60 | 7441 | 0.012438 | | 2 1 2 1 | 3 7 1 2 | 115 63 | 6618 | 0.013669 | | 2 1 2 1 | 7 7 1 2 | 119 63 | 7084 | 0.018028 | | 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | 0.011928 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.012227 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.011457 | | 3 1 3 1 | 2 1 1 2 | 145 57 | 10497 | -0.012314 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.012523 | | 3 1 3 1 | 4 1 1 2 | 147 57 | 10788 | 0.013278 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.012478 | | 3 1 3 1 | 1 2 1 2 | 144 58 | 10354 | 0.022686 | | 3 1 3 1 | 2 2 1 2 | 145 58 | 10498 | 0.041044 | | 3 1 3 1 | 3 2 1 2 | 146 58 | 10643 | 0.051526 | | 3 1 3 1 | 4 2 1 2 | 147 58 | 10789 | -0.044721 | | 3 1 3 1 | 7 2 1 2 | 150 58 | 11233 | 0.055157 | | 3 1 3 1 | 8 2 1 2 | 151 58 | 11383 | 0.017612 | | 3 1 3 1 | 9 2 1 2 | 152 58 | 11534 | 0.019035 | | 3 1 3 1 | 10 2 1 2 | 153 58 | 11686 | 0.029562 | | 3 1 3 1 | 13 2 1 2 | 156 58 | 12148 | -0.015109 | | 3 1 3 1 | 15 2 1 2 | 158 58 | 12461 | -0.019931 | | 3 1 3 1 | 7 3 1 2 | 150 59 | 11234 | 0.011368 | | 3 1 3 1 | 1 4 1 2 | 144 60 | 10356 | 0.013450 | | 3 1 3 1 | 2 4 1 2 | 145 60 | 10500 | 0.019751 | | 3 1 3 1 | 3 4 1 2 | 146 60 | 10645 | 0.021045 | | 3 1 3 1 | 4 4 1 2 | 147 60 | 10791 | -0.020134 | | 3 1 3 1 | 7 4 1 2 | 150 60 | 11235 | 0.022567 | | 3 1 3 1 | 10 4 1 2 | 153 60 | 11688 | 0.012438 | | 3 1 3 1 | 3 7 1 2 | 146 63 | 10648 | 0.013669 | | 3 1 3 1 | 7 7 1 2 | 150 63 | 11238 | 0.018028 | | 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | 0.011928 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | -0.012227 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.011457 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.012894 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.028204 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.026982 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.025026 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.027151 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.015911 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.011976 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.016797 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.016734 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.014799 | | 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.023755 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.025537 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.023859 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.021710 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.022673 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.012493 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | -0.025537 | | 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.021482 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.014500 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.014479 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.012006 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | -0.023859 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.014500 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.021710 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | 0.014479 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.022673 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.012006 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.012493 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.012894 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.028204 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.026982 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.025026 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.027151 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.015911 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.011976 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.016797 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.016734 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.014799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9171 Printed all single excitations greater than 0.191800 Printed all double excitations greater than 0.011336 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= 0.351365 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280997 7.646306 2 0.351364 9.561088 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.903823735255074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5658 % Double Excitation Contribution : 8.4342 % ||T1||/||T2|| : 3.2949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.760775 | | 1 1 | 3 2 | 59 | | -0.465397 | | 1 1 | 6 2 | 62 | | 0.198926 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.058776 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.061566 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.058776 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.061566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9216 Printed all single excitations greater than 0.191380 Printed all double excitations greater than 0.058083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6396 % Double Excitation Contribution : 7.3604 % ||T1||/||T2|| : 3.5477 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 | 113 | | 0.532894 | | 2 2 | 2 1 | 114 | | 0.363520 | | 3 3 | 1 1 | 144 | | -0.532894 | | 3 3 | 2 1 | 145 | | -0.363520 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.011451 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.013446 | | 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.011566 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.012417 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.027387 | | 2 1 2 1 | 2 7 1 2 | 114 63 | 6504 | -0.016288 | | 2 1 2 1 | 1 10 1 2 | 113 66 | 6394 | 0.021823 | | 2 1 2 1 | 2 10 1 2 | 114 66 | 6507 | 0.013320 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.022728 | | 2 1 2 1 | 2 13 1 2 | 114 69 | 6510 | -0.014241 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.020243 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.013656 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.020197 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.012226 | | 2 1 2 1 | 1 22 1 2 | 113 78 | 6406 | 0.011609 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.011451 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.013446 | | 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | -0.011566 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | -0.012417 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | 0.027387 | | 3 1 3 1 | 2 7 1 2 | 145 63 | 10503 | 0.016288 | | 3 1 3 1 | 1 10 1 2 | 144 66 | 10362 | -0.021823 | | 3 1 3 1 | 2 10 1 2 | 145 66 | 10506 | -0.013320 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.022728 | | 3 1 3 1 | 2 13 1 2 | 145 69 | 10509 | 0.014241 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.020243 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | 0.013656 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.020197 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.012226 | | 3 1 3 1 | 1 22 1 2 | 144 78 | 10374 | -0.011609 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.022498 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.051588 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.049161 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.045819 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.048672 | | 2 2 2 2 | 8 1 1 1 | 120 113 | 7253 | -0.019731 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | -0.017408 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.028468 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.014907 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.016504 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.012543 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.024770 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.037131 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.037061 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.032652 | | 2 2 2 2 | 8 2 1 1 | 120 114 | 7254 | -0.015810 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.019428 | | 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | 0.011221 | | 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | -0.011459 | | 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.018625 | | 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.014909 | | 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.011230 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.019831 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.033601 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.031313 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.039366 | | 3 2 3 2 | 8 1 1 1 | 151 113 | 11438 | -0.014706 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | -0.014088 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.022340 | | 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.011568 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.013267 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.019831 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.016631 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.017274 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.024797 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.015026 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.033601 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | 0.016631 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.031313 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.017274 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.039366 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.024797 | | 3 2 3 2 | 1 8 1 1 | 144 120 | 10416 | 0.014706 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.014088 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.022340 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | 0.015026 | | 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | -0.011568 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.013267 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.022498 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.051588 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.049161 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.045819 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.048672 | | 3 3 3 3 | 8 1 1 1 | 151 144 | 11469 | 0.019731 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.017408 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.028468 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.014907 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.016504 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.012543 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.024770 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | 0.037131 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.037061 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.032652 | | 3 3 3 3 | 8 2 1 1 | 151 145 | 11470 | 0.015810 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.019428 | | 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | -0.011221 | | 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | 0.011459 | | 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.018625 | | 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.014909 | | 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.011230 | | 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | -0.010881 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.010965 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | -0.010965 | | 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | -0.010881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.192499 Printed all double excitations greater than 0.010852 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281126 7.649831 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281126 7.649841 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 -106.974060761720111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7765 % Double Excitation Contribution : 8.2235 % ||T1||/||T2|| : 3.3407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.761548 | | 1 1 | 3 2 | 59 | | -0.465855 | | 1 1 | 6 2 | 62 | | 0.199116 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.057484 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.060865 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.057484 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.060865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9223 Printed all single excitations greater than 0.191600 Printed all double excitations greater than 0.057353 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 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= 0.348168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2796546140 7.6097891464 2 0.3428138063 9.3284381956 3 0.3484362711 9.4814332466 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.975532635093884 @@ 1 2 -106.912373442752866 @@ 1 3 -106.906750977912893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6349 % Double Excitation Contribution (+/-): 1.1700 % / 2.1951 % ||T1||/||T2|| : 5.3588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.774242 | | 1 1 | 2 2 | 58 | | 0.201411 | | 1 1 | 3 2 | 59 | | -0.477475 | | 1 1 | 6 2 | 62 | | 0.205793 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007836 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.007998 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009070 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.008646 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.010383 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.010578 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.011255 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.023342 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.009182 | | 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.019078 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.021720 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.019844 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.018483 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | 0.012837 | | 1 1 1 1 | 23 1 2 2 | 79 57 | (-) 3138 | -0.007359 | | 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.007518 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.010234 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.013785 | | 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | -0.011125 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.013015 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.012277 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.010806 | | 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.008512 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.015019 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.016698 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.024311 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.027226 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.026927 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.029941 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.026180 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.029495 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.026876 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.031342 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.011862 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.013285 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | -0.007382 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | -0.008223 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.014871 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.017434 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.007642 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.009004 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.009053 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.011953 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.007589 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.008108 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.008699 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.010065 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.014406 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.016733 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.015582 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.017721 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.016182 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.018620 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.015815 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.018763 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.008094 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.009018 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.009175 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.010812 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007481 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.008507 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.007557 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.015019 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.016698 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.024311 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.027226 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.026927 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.029941 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.026180 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.029495 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.026876 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.031342 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.011862 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.013285 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | -0.007382 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | -0.008223 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.014871 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.017434 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.007642 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.009004 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.009053 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.011953 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.007589 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.008108 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.008699 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.010065 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.014406 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.016733 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.015582 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.017721 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.016182 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.018620 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.015815 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.018763 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.008094 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.009018 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.009175 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.010812 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007481 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.008507 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.007557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.196606 Printed all double excitations greater than 0.007338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7267 % Double Excitation Contribution (+/-): 0.9606 % / 1.3127 % ||T1||/||T2|| : 6.5567 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 | 113 | | 0.508538 | | 2 2 | 2 1 | 114 | | 0.386856 | | 3 3 | 1 1 | 144 | | 0.508538 | | 3 3 | 2 1 | 145 | | 0.386856 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | 0.006277 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.012219 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.012309 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.008571 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.007601 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | 0.009526 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | -0.010190 | | 2 1 2 1 | 2 10 1 2 | 114 66 | (+) 6507 | 0.006380 | | 2 1 2 1 | 2 10 1 2 | 114 66 | (-) 6507 | -0.006832 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.009666 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.010611 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | -0.006887 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | 0.007277 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008650 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.009536 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006566 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007086 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.008405 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.009532 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.006416 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.006277 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.012219 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.012309 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.008571 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.007601 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | 0.009526 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | -0.010190 | | 3 1 3 1 | 2 10 1 2 | 145 66 | (+) 10506 | 0.006380 | | 3 1 3 1 | 2 10 1 2 | 145 66 | (-) 10506 | -0.006832 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.009666 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.010611 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | -0.006887 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | 0.007277 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008650 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.009536 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006566 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007086 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.008405 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.009532 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.006416 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.009714 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.017152 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.016558 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.021819 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.008508 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.008285 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013278 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.007048 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007890 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.009157 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009857 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.015135 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.006502 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.009823 | | 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | 0.006101 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006279 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.018338 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.021090 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.008700 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.019414 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.015183 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.017500 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.014292 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.017265 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.018268 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | -0.006637 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | -0.006844 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.006605 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.009078 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.010471 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.006248 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.021090 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.008700 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021435 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.015813 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.008011 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.015762 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.008489 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.012671 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.012495 | | 3 2 3 2 | 8 2 1 1 | 151 114 | (+) 11439 | -0.006234 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.006891 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.007703 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.019414 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.015183 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.015813 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.008011 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.010522 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.008148 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.006570 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.017500 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.014292 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.015762 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.008489 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.008148 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.009690 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.017265 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.018268 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.012671 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.012495 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.006570 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.006637 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.006844 | | 3 2 3 2 | 2 8 1 1 | 145 120 | (+) 10560 | -0.006234 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.006605 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.009078 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.010471 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.006891 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007703 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.006248 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.009714 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.017152 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.016558 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.021819 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.008508 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.008285 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.013278 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.007048 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007890 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.009157 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.009857 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015135 | | 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | -0.006502 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009823 | | 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | 0.006101 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9125 Printed all single excitations greater than 0.197714 Printed all double excitations greater than 0.006031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5511 % Double Excitation Contribution (+/-): 0.5944 % / 1.8545 % ||T1||/||T2|| : 6.3115 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 | 113 | | -0.532215 | | 2 2 | 2 1 | 114 | | -0.379768 | | 3 3 | 1 1 | 144 | | 0.532215 | | 3 3 | 2 1 | 145 | | 0.379768 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.006700 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.012354 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.013611 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.007623 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.008438 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | -0.009775 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | 0.010865 | | 2 1 2 1 | 2 10 1 2 | 114 66 | (-) 6507 | 0.006954 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.010066 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.011320 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | 0.006557 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.007415 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.008937 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.010099 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006268 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.007131 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.008693 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.010068 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.006392 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.006700 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.012354 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.013611 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.007623 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.008438 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | 0.009775 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | -0.010865 | | 3 1 3 1 | 2 10 1 2 | 145 66 | (-) 10506 | -0.006954 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.010066 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.011320 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | -0.006557 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | 0.007415 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008937 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.010099 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006268 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007131 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.008693 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.010068 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.006392 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.010684 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.018541 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.017767 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023175 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.009016 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.008743 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.014013 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.007426 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008300 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006293 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.009534 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.010101 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.015288 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.006554 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009811 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.020546 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.008914 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.023453 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.015175 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.021875 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.013957 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.020010 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.017323 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.020413 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | 0.006266 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | 0.008016 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.006959 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.009406 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.011251 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.006552 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.008914 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.023453 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.022996 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.007662 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.016915 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.008006 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.016936 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.011260 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.014118 | | 3 2 3 2 | 8 2 1 1 | 151 114 | (-) 11439 | 0.006911 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006624 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007999 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.015175 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.021875 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.007662 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.016915 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.010691 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.008441 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.006722 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.013957 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.020010 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.008006 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.016936 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.008441 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | 0.009974 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.017323 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.020413 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.011260 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.014118 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.006722 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.006266 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.008016 | | 3 2 3 2 | 2 8 1 1 | 145 120 | (-) 10560 | 0.006911 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.006959 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.009406 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.011251 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.006624 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007999 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.006552 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.010684 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.018541 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.017767 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.023175 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.009016 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.008743 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.014013 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.007426 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008300 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.006293 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.009534 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.010101 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015288 | | 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | -0.006554 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9342 Printed all single excitations greater than 0.197536 Printed all double excitations greater than 0.006260 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= 0.348436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279658 7.609878 2 0.342816 9.328497 3 0.348438 9.481493 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.906748765958767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6349 % Double Excitation Contribution (+/-): 1.1700 % / 2.1951 % ||T1||/||T2|| : 5.3588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.774242 | | 1 1 | 2 2 | 58 | | 0.201411 | | 1 1 | 3 2 | 59 | | -0.477475 | | 1 1 | 6 2 | 62 | | 0.205793 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007836 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.007998 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009070 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.008646 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.010383 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.010578 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.011255 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.023342 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.009182 | | 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.019078 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.021720 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.019844 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.018483 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | 0.012837 | | 1 1 1 1 | 23 1 2 2 | 79 57 | (-) 3138 | -0.007359 | | 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.007518 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.010234 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.013785 | | 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | -0.011125 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.013015 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.012277 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.010806 | | 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.008512 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.015019 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.016698 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.024311 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.027226 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.026927 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.029941 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.026180 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.029495 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.026876 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.031342 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.011862 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.013285 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | -0.007382 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | -0.008223 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.014871 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.017434 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.007642 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.009004 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.009053 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.011953 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.007589 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.008108 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.008699 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.010065 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.014406 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.016733 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.015582 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.017721 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.016182 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.018620 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.015815 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.018763 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.008094 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.009018 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.009175 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.010812 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007481 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.008507 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.007557 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.015019 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.016698 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.024311 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.027226 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.026927 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.029941 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.026180 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.029495 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.026876 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.031342 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.011862 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.013285 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | -0.007382 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | -0.008223 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.014871 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.017434 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.007642 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.009004 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.009053 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.011953 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.007589 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.008108 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.008699 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.010065 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.014406 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.016733 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.015582 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.017721 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.016182 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.018620 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.015815 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.018763 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.008094 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.009018 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.009175 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.010812 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007481 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.008507 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.007557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.196606 Printed all double excitations greater than 0.007338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7267 % Double Excitation Contribution (+/-): 0.9606 % / 1.3127 % ||T1||/||T2|| : 6.5567 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 | 113 | | 0.508538 | | 2 2 | 2 1 | 114 | | 0.386856 | | 3 3 | 1 1 | 144 | | 0.508538 | | 3 3 | 2 1 | 145 | | 0.386856 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | 0.006277 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.012219 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.012309 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.008571 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.007601 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | 0.009526 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | -0.010190 | | 2 1 2 1 | 2 10 1 2 | 114 66 | (+) 6507 | 0.006380 | | 2 1 2 1 | 2 10 1 2 | 114 66 | (-) 6507 | -0.006832 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.009666 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.010611 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | -0.006887 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | 0.007277 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008650 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.009536 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006566 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007086 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.008405 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.009532 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.006416 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.006277 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.012219 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.012309 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.008571 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.007601 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | 0.009526 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | -0.010190 | | 3 1 3 1 | 2 10 1 2 | 145 66 | (+) 10506 | 0.006380 | | 3 1 3 1 | 2 10 1 2 | 145 66 | (-) 10506 | -0.006832 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.009666 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.010611 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | -0.006887 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | 0.007277 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008650 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.009536 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006566 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007086 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.008405 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.009532 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.006416 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.009714 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.017152 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.016558 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.021819 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.008508 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.008285 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013278 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.007048 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007890 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.009157 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009857 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.015135 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.006502 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.009823 | | 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | 0.006101 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006279 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.018338 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.021090 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.008700 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.019414 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.015183 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.017500 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.014292 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.017265 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.018268 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | -0.006637 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | -0.006844 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.006605 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.009078 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.010471 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.006248 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.021090 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.008700 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021435 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.015813 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.008011 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.015762 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.008489 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.012671 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.012495 | | 3 2 3 2 | 8 2 1 1 | 151 114 | (+) 11439 | -0.006234 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.006891 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.007703 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.019414 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.015183 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.015813 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.008011 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.010522 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.008148 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.006570 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.017500 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.014292 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.015762 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.008489 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.008148 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.009690 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.017265 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.018268 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.012671 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.012495 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.006570 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.006637 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.006844 | | 3 2 3 2 | 2 8 1 1 | 145 120 | (+) 10560 | -0.006234 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.006605 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.009078 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.010471 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.006891 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007703 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.006248 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.009714 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.017152 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.016558 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.021819 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.008508 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.008285 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.013278 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.007048 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007890 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.009157 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.009857 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015135 | | 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | -0.006502 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009823 | | 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | 0.006101 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9125 Printed all single excitations greater than 0.197714 Printed all double excitations greater than 0.006031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5511 % Double Excitation Contribution (+/-): 0.5944 % / 1.8545 % ||T1||/||T2|| : 6.3115 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 | 113 | | -0.532215 | | 2 2 | 2 1 | 114 | | -0.379768 | | 3 3 | 1 1 | 144 | | 0.532215 | | 3 3 | 2 1 | 145 | | 0.379768 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.006700 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.012354 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.013611 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.007623 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.008438 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | -0.009775 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | 0.010865 | | 2 1 2 1 | 2 10 1 2 | 114 66 | (-) 6507 | 0.006954 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.010066 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.011320 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | 0.006557 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | -0.007415 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.008937 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.010099 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006268 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.007131 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.008693 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.010068 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.006392 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.006700 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.012354 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.013611 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.007623 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.008438 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | 0.009775 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | -0.010865 | | 3 1 3 1 | 2 10 1 2 | 145 66 | (-) 10506 | -0.006954 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.010066 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.011320 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | -0.006557 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | 0.007415 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008937 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.010099 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006268 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007131 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.008693 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.010068 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.006392 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.010684 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.018541 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.017767 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023175 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.009016 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.008743 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.014013 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.007426 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008300 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006293 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.009534 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.010101 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.015288 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | 0.006554 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.009811 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.020546 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.008914 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.023453 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.015175 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.021875 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.013957 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.020010 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.017323 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.020413 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | 0.006266 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | 0.008016 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.006959 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.009406 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.011251 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.006552 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.008914 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.023453 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.022996 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.007662 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.016915 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.008006 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.016936 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.011260 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.014118 | | 3 2 3 2 | 8 2 1 1 | 151 114 | (-) 11439 | 0.006911 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | 0.006624 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | 0.007999 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.015175 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.021875 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.007662 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.016915 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.010691 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.008441 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.006722 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.013957 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.020010 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.008006 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.016936 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.008441 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | 0.009974 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.017323 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.020413 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.011260 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.014118 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.006722 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.006266 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.008016 | | 3 2 3 2 | 2 8 1 1 | 145 120 | (-) 10560 | 0.006911 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.006959 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.009406 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.011251 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.006624 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007999 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.006552 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.010684 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.018541 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.017767 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.023175 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.009016 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.008743 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.014013 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.007426 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008300 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.006293 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.009534 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.010101 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015288 | | 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | -0.006554 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9342 Printed all single excitations greater than 0.197536 Printed all double excitations greater than 0.006260 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= 0.342816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279670 7.610218 2 0.342809 9.328302 Converged root to diff. 0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.912378431217633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6427 % Double Excitation Contribution (+/-): 1.1669 % / 2.1903 % ||T1||/||T2|| : 5.3653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.774286 | | 1 1 | 2 2 | 58 | | 0.201392 | | 1 1 | 3 2 | 59 | | -0.477493 | | 1 1 | 6 2 | 62 | | 0.205799 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007831 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.007991 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009064 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.008641 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.010378 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.010575 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.011237 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.023299 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.009166 | | 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.019057 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.021697 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.019831 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.018475 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | 0.012830 | | 1 1 1 1 | 23 1 2 2 | 79 57 | (-) 3138 | -0.007356 | | 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.007515 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.010233 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.013765 | | 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | -0.011114 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.013001 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.012269 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.010803 | | 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.008508 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.014983 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.016660 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.024260 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.027172 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.026878 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.029890 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.026138 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.029451 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.026848 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.031312 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.011851 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.013274 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | -0.007377 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | -0.008217 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.014864 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.017426 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.007640 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.009002 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.009052 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.011952 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.007576 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.008099 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.008680 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.010045 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.014379 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.016703 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.015558 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.017695 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.016158 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.018595 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.015800 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.018747 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.008086 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.009011 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.009171 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.010807 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007480 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.008497 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.007552 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.014983 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.016660 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.024260 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.027172 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.026878 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.029890 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.026138 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.029451 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.026848 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.031312 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.011851 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.013274 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | -0.007377 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | -0.008217 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.014864 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.017426 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.007640 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.009002 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.009052 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.011952 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.007576 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.008099 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.008680 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.010045 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.014379 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.016703 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.015558 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.017695 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.016158 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.018595 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.015800 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.018747 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.008086 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.009011 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.009171 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.010807 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007480 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.008497 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.007552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.196614 Printed all double excitations greater than 0.007329 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7302 % Double Excitation Contribution (+/-): 0.9587 % / 1.3110 % ||T1||/||T2|| : 6.5618 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 | 113 | | 0.508565 | | 2 2 | 2 1 | 114 | | 0.386856 | | 3 3 | 1 1 | 144 | | 0.508565 | | 3 3 | 2 1 | 145 | | 0.386856 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | 0.006275 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.012201 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.012290 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | -0.008560 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.007591 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (+) 6394 | 0.009517 | | 2 1 2 1 | 1 10 1 2 | 113 66 | (-) 6394 | -0.010179 | | 2 1 2 1 | 2 10 1 2 | 114 66 | (+) 6507 | 0.006375 | | 2 1 2 1 | 2 10 1 2 | 114 66 | (-) 6507 | -0.006826 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | -0.009656 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | 0.010602 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (+) 6510 | -0.006879 | | 2 1 2 1 | 2 13 1 2 | 114 69 | (-) 6510 | 0.007272 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008645 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.009530 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.006562 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007083 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.008403 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.009529 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.006413 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.006275 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.012201 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.012290 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | -0.008560 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.007591 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (+) 10362 | 0.009517 | | 3 1 3 1 | 1 10 1 2 | 144 66 | (-) 10362 | -0.010179 | | 3 1 3 1 | 2 10 1 2 | 145 66 | (+) 10506 | 0.006375 | | 3 1 3 1 | 2 10 1 2 | 145 66 | (-) 10506 | -0.006826 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.009656 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.010602 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (+) 10509 | -0.006879 | | 3 1 3 1 | 2 13 1 2 | 145 69 | (-) 10509 | 0.007272 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008645 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.009530 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006562 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007083 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.008403 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.009529 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.006413 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.009698 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.017131 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.016543 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.021804 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.008504 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.008281 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.013276 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.007049 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007891 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.009144 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.009845 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.015125 | | 2 2 2 2 | 8 2 1 1 | 120 114 | (-) 7254 | -0.006499 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.009820 | | 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | 0.006101 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006277 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.018305 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.021057 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.008687 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.019388 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.015162 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.017480 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.014276 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.017250 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.018255 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (+) 11438 | -0.006632 | | 3 2 3 2 | 8 1 1 1 | 151 113 | (-) 11438 | -0.006841 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.006602 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.009074 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.010469 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.006249 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.021057 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.008687 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021405 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.015796 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.008000 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | 0.015745 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.008480 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.012661 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.012486 | | 3 2 3 2 | 8 2 1 1 | 151 114 | (+) 11439 | -0.006229 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.006887 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.007700 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.019388 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.015162 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.015796 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.008000 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.010515 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.008142 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.006567 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.017480 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.014276 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.015745 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.008480 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.008142 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.009682 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.017250 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.018255 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.012661 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.012486 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.006567 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (+) 10416 | -0.006632 | | 3 2 3 2 | 1 8 1 1 | 144 120 | (-) 10416 | 0.006841 | | 3 2 3 2 | 2 8 1 1 | 145 120 | (+) 10560 | -0.006229 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.006602 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.009074 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.010469 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.006887 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007700 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.006249 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.009698 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.017131 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.016543 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.021804 | | 3 3 3 3 | 8 1 1 1 | 151 144 | (-) 11469 | -0.008504 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.008281 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.013276 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.007049 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007891 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.009144 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.009845 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.015125 | | 3 3 3 3 | 8 2 1 1 | 151 145 | (-) 11470 | -0.006499 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009820 | | 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | 0.006101 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9125 Printed all single excitations greater than 0.197717 Printed all double excitations greater than 0.006026 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279767 7.612848 Converged root to diff. -0.000097 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.975420226654634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7338 % Double Excitation Contribution (+/-): 1.1275 % / 2.1387 % ||T1||/||T2|| : 5.4421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.774535 | | 1 1 | 2 2 | 58 | | 0.201598 | | 1 1 | 3 2 | 59 | | -0.477688 | | 1 1 | 6 2 | 62 | | 0.205879 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007807 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.007939 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | 0.009017 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.008615 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.010354 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.010587 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | 0.011020 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.022879 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.009037 | | 1 1 1 1 | 10 1 2 2 | 66 57 | (-) 2202 | 0.018828 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.021490 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.019721 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.018410 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | 0.012800 | | 1 1 1 1 | 23 1 2 2 | 79 57 | (-) 3138 | -0.007340 | | 1 1 1 1 | 25 1 2 2 | 81 57 | (-) 3297 | -0.007508 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | -0.010260 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.013521 | | 1 1 1 1 | 10 3 2 2 | 66 59 | (-) 2204 | -0.010987 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.012883 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.012205 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.010768 | | 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.008487 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.014502 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.016210 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.023584 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.026539 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.026253 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.029291 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.025601 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.028944 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.026511 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.030980 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.011696 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.013128 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | -0.007350 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | -0.008196 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.014786 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.017353 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.007623 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.008987 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.009049 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.011946 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.007447 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.008029 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | 0.008404 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.009786 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.013991 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.016341 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.015202 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.017353 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.015846 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.018304 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.015608 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.018558 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.007992 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.008923 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.009124 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.010763 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.007475 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.008388 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | -0.007482 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.014502 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.016210 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.023584 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.026539 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.026253 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.029291 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.025601 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.028944 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.026511 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.030980 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.011696 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.013128 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | -0.007350 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | -0.008196 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.014786 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.017353 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.007623 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.008987 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.009049 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.011946 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.007447 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.008029 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | 0.008404 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.009786 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.013991 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.016341 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.015202 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.017353 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.015846 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.018304 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.015608 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.018558 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.007992 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.008923 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.009124 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.010763 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.007475 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.008388 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | -0.007482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.196707 Printed all double excitations greater than 0.007229 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 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= 0.366818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2852374516 7.7617058879 2 0.3492516514 9.5036208712 3 0.3660725651 9.9613412177 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.969949797398499 @@ 2 2 -106.905935597685669 @@ 2 3 -106.889114683946460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9036 % Double Excitation Contribution : 8.0964 % ||T1||/||T2|| : 3.3691 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 | 63 | | 0.765582 | | 1 2 | 2 1 | 64 | | 0.194987 | | 1 2 | 3 1 | 65 | | -0.460261 | | 1 2 | 6 1 | 68 | | 0.193762 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.063799 | | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.063539 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.069125 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.057806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.191733 Printed all double excitations greater than 0.056908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9954 % Double Excitation Contribution : 8.0046 % ||T1||/||T2|| : 3.3901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.749421 | | 2 1 | 2 2 | 33 | | 0.513333 | | 2 1 | 3 2 | 34 | | 0.218030 | | 2 1 | 4 2 | 35 | | -0.196377 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.058505 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.061251 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.057535 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.060420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.191828 Printed all double excitations greater than 0.056585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3534 % Double Excitation Contribution : 7.6466 % ||T1||/||T2|| : 3.4753 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 | 64 | | 0.798127 | | 1 2 | 4 1 | 66 | | 0.355742 | | 1 2 | 7 1 | 69 | | 0.257447 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | -0.067306 | | 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | 0.058642 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.072524 | | 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | -0.058511 | | 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.060682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9220 Printed all single excitations greater than 0.192201 Printed all double excitations greater than 0.055305 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= 0.366073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285236 7.761673 2 0.349250 9.503577 3 0.366071 9.961298 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.889116255185371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9036 % Double Excitation Contribution : 8.0964 % ||T1||/||T2|| : 3.3691 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 | 63 | | 0.765582 | | 1 2 | 2 1 | 64 | | 0.194987 | | 1 2 | 3 1 | 65 | | -0.460261 | | 1 2 | 6 1 | 68 | | 0.193761 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.063799 | | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.063539 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.069125 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.057806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.191733 Printed all double excitations greater than 0.056908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9954 % Double Excitation Contribution : 8.0046 % ||T1||/||T2|| : 3.3901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.749421 | | 2 1 | 2 2 | 33 | | 0.513333 | | 2 1 | 3 2 | 34 | | 0.218030 | | 2 1 | 4 2 | 35 | | -0.196377 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.058505 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.061251 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.057535 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.060420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.191828 Printed all double excitations greater than 0.056585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3534 % Double Excitation Contribution : 7.6466 % ||T1||/||T2|| : 3.4753 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 | 64 | | 0.798127 | | 1 2 | 4 1 | 66 | | 0.355742 | | 1 2 | 7 1 | 69 | | 0.257447 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | -0.067306 | | 1 1 2 1 | 28 27 1 2 | 90 83 | 11078 | 0.058642 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | -0.072524 | | 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | -0.058511 | | 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | -0.060682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9220 Printed all single excitations greater than 0.192201 Printed all double excitations greater than 0.055305 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= 0.349250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285246 7.761948 2 0.349269 9.504106 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.905917764044119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9479 % Double Excitation Contribution : 8.0521 % ||T1||/||T2|| : 3.3792 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 | 63 | | 0.765784 | | 1 2 | 2 1 | 64 | | 0.195037 | | 1 2 | 3 1 | 65 | | -0.460373 | | 1 2 | 6 1 | 68 | | 0.193783 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.063541 | | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.063330 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.068986 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.057655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.191779 Printed all double excitations greater than 0.056753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0419 % Double Excitation Contribution : 7.9581 % ||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 1 | 1 2 | 32 | | 0.749670 | | 2 1 | 2 2 | 33 | | 0.513423 | | 2 1 | 3 2 | 34 | | 0.218073 | | 2 1 | 4 2 | 35 | | -0.196345 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.058207 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.061091 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.057232 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.060259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.191877 Printed all double excitations greater than 0.056420 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285275 7.762738 Converged root to diff. -0.000029 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.969911880277493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0998 % Double Excitation Contribution : 7.9002 % ||T1||/||T2|| : 3.4144 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 | 63 | | 0.766471 | | 1 2 | 2 1 | 64 | | 0.195202 | | 1 2 | 3 1 | 65 | | -0.460710 | | 1 2 | 6 1 | 68 | | 0.193878 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.062676 | | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.062616 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.068516 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.057127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.191937 Printed all double excitations greater than 0.056215 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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= 0.363800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2831098576 7.7038111093 2 0.3474892888 9.4556645459 3 0.3634928922 9.8911447461 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.972077391430403 @@ 2 2 -106.907697960264301 @@ 2 3 -106.891694356890838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1894 % Double Excitation Contribution (+/-): 0.7917 % / 2.0189 % ||T1||/||T2|| : 5.8805 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 | 63 | | 0.774897 | | 1 2 | 2 1 | 64 | | 0.213787 | | 1 2 | 3 1 | 65 | | -0.471320 | | 1 2 | 6 1 | 68 | | 0.199957 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.034388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197169 Printed all double excitations greater than 0.033529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0236 % Double Excitation Contribution (+/-): 0.9571 % / 2.0192 % ||T1||/||T2|| : 5.7095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.756043 | | 2 1 | 2 2 | 33 | | 0.533899 | | 2 1 | 3 2 | 34 | | 0.233076 | | 2 1 | 4 2 | 35 | | -0.214178 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007970 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008691 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.008667 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007519 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.009845 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.010342 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.014849 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.013781 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024609 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.023294 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.028781 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.021357 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.026614 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.026381 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.030578 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.009589 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.011253 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.008306 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.008987 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.014301 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016609 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.007346 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.008544 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.008798 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011424 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.014737 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.015658 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023393 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.025127 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.026586 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.028957 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.024288 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.026724 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.026493 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.030439 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.009981 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.011260 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.008335 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.009025 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014181 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016537 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.007228 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.008501 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008574 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011332 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.007014 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.014895 | | 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.012259 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.014143 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013157 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.012140 | | 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008682 | | 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007005 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.008825 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016235 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.011843 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.018383 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.012057 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.018878 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.017154 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.020281 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.007274 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.008968 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.010032 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011578 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007052 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007320 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.006990 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.011016 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.023204 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.008199 | | 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | -0.018954 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.021303 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.018903 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.018642 | | 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | -0.011487 | | 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | 0.009379 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.006909 | | 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007087 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.008122 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.009662 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.010415 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.015871 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.017192 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.017062 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.018876 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.017307 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.019020 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.017402 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.020229 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.008069 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.008875 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.009849 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.011479 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.008012 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | 0.008242 | | 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.007139 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.007443 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | -0.006952 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | 0.008206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197001 Printed all double excitations greater than 0.006901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2996 % Double Excitation Contribution (+/-): 0.7607 % / 1.9396 % ||T1||/||T2|| : 6.0027 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 | 63 | | -0.228389 | | 1 2 | 2 1 | 64 | | 0.792052 | | 1 2 | 4 1 | 66 | | 0.378693 | | 1 2 | 7 1 | 69 | | 0.283656 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.035194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.197281 Printed all double excitations greater than 0.032866 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= 0.363493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283107 7.703729 2 0.347486 9.455576 3 0.363490 9.891067 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.891697209822212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1894 % Double Excitation Contribution (+/-): 0.7917 % / 2.0189 % ||T1||/||T2|| : 5.8805 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 | 63 | | 0.774897 | | 1 2 | 2 1 | 64 | | 0.213786 | | 1 2 | 3 1 | 65 | | -0.471320 | | 1 2 | 6 1 | 68 | | 0.199957 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.034388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197169 Printed all double excitations greater than 0.033529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0236 % Double Excitation Contribution (+/-): 0.9571 % / 2.0192 % ||T1||/||T2|| : 5.7095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.756043 | | 2 1 | 2 2 | 33 | | 0.533899 | | 2 1 | 3 2 | 34 | | 0.233076 | | 2 1 | 4 2 | 35 | | -0.214178 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007970 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008691 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.008667 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007519 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.009845 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.010342 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.014849 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.013781 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024609 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.023294 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.028781 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.021357 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.026614 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.026381 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.030578 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.009589 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.011253 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.008306 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.008987 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.014301 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016609 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.007346 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.008544 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.008798 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011424 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.014737 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.015658 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023393 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.025127 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.026586 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.028957 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.024288 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.026724 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.026493 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.030439 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.009981 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.011260 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.008335 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.009025 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014181 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016537 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.007228 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.008501 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008574 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011332 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.007014 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.014895 | | 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.012259 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.014143 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013157 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.012140 | | 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008682 | | 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007005 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.008825 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016235 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.011843 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.018383 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.012057 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.018878 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.017154 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.020281 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.007274 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.008968 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.010032 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011578 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007052 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007320 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.006990 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.011016 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.023204 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.008199 | | 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | -0.018954 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.021303 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.018903 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.018642 | | 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | -0.011487 | | 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | 0.009379 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.006909 | | 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007087 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.008122 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.009662 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.010415 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.015871 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.017192 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.017062 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.018876 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.017307 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.019020 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.017402 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.020229 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.008069 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.008875 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.009849 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.011479 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.008012 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | 0.008242 | | 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.007139 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.007443 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | -0.006952 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | 0.008206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197001 Printed all double excitations greater than 0.006901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2996 % Double Excitation Contribution (+/-): 0.7607 % / 1.9396 % ||T1||/||T2|| : 6.0027 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 | 63 | | -0.228387 | | 1 2 | 2 1 | 64 | | 0.792053 | | 1 2 | 4 1 | 66 | | 0.378693 | | 1 2 | 7 1 | 69 | | 0.283656 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | 0.035194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.197281 Printed all double excitations greater than 0.032866 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= 0.347486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283108 7.703774 2 0.347501 9.455978 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.907686433278727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2060 % Double Excitation Contribution (+/-): 0.7860 % / 2.0080 % ||T1||/||T2|| : 5.8983 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 | 63 | | 0.774972 | | 1 2 | 2 1 | 64 | | 0.213811 | | 1 2 | 3 1 | 65 | | -0.471358 | | 1 2 | 6 1 | 68 | | 0.199958 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.034321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197186 Printed all double excitations greater than 0.033431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0421 % Double Excitation Contribution (+/-): 0.9502 % / 2.0077 % ||T1||/||T2|| : 5.7278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.756151 | | 2 1 | 2 2 | 33 | | 0.533937 | | 2 1 | 3 2 | 34 | | 0.233098 | | 2 1 | 4 2 | 35 | | -0.214121 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007957 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008680 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.008660 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007514 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.009840 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.010346 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.014738 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.013688 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024459 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.023159 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.028636 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.021253 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.026496 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.026301 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.030497 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.009562 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.011222 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.008295 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.008978 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.014286 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016593 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | 0.007344 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.008542 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.008800 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011424 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.014623 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.015551 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023236 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024976 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.026434 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.028811 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.024167 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.026606 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.026413 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.030359 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.009952 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.011230 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.008325 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.009016 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014167 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016523 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.007227 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.008499 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008577 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011333 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.006984 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.014834 | | 2 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.012225 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.014113 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013140 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.012129 | | 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008676 | | 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007007 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.008761 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.016150 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.011781 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.018302 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.012008 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.018810 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.017106 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.020233 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.007254 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.008946 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.010021 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011567 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007035 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007301 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.006945 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.010962 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.023099 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.008168 | | 1 1 2 1 | 38 41 1 1 | 100 41 | (-) 5460 | -0.018895 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.021252 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.018876 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.018625 | | 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | -0.011481 | | 1 1 2 1 | 51 41 1 1 | 113 41 | (-) 5473 | 0.006881 | | 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | 0.009384 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.006905 | | 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007088 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.008120 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.009597 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.010354 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.015779 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.017106 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.016976 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.018793 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.017233 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.018950 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.017355 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.020182 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.008048 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.008855 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.009839 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.011469 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | -0.008011 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | 0.008231 | | 4 1 3 1 | 2 41 1 1 | 120 41 | (-) 5480 | 0.007145 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.007423 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | -0.006939 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | 0.008194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197020 Printed all double excitations greater than 0.006879 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.283108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283098 7.703486 Converged root to diff. 0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.972089324505589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2673 % Double Excitation Contribution (+/-): 0.7647 % / 1.9680 % ||T1||/||T2|| : 5.9661 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 | 63 | | 0.775216 | | 1 2 | 2 1 | 64 | | 0.213921 | | 1 2 | 3 1 | 65 | | -0.471466 | | 1 2 | 6 1 | 68 | | 0.199986 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.034064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.197248 Printed all double excitations greater than 0.033061 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 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= 0.366818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2852374516 7.7617058879 2 0.3492516514 9.5036208712 3 0.3660725651 9.9613412177 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.969949797398513 @@ 3 2 -106.905935597685669 @@ 3 3 -106.889114683946474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9036 % Double Excitation Contribution : 8.0964 % ||T1||/||T2|| : 3.3691 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 | 79 | | 0.765582 | | 1 3 | 2 1 | 80 | | 0.194987 | | 1 3 | 3 1 | 81 | | -0.460261 | | 1 3 | 6 1 | 84 | | 0.193762 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.057806 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.063799 | | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.063539 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.069125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.191733 Printed all double excitations greater than 0.056908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9954 % Double Excitation Contribution : 8.0046 % ||T1||/||T2|| : 3.3901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.749421 | | 3 1 | 2 2 | 33 | | 0.513333 | | 3 1 | 3 2 | 34 | | 0.218030 | | 3 1 | 4 2 | 35 | | -0.196377 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.057535 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.060420 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.058505 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.061251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.191828 Printed all double excitations greater than 0.056585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3534 % Double Excitation Contribution : 7.6466 % ||T1||/||T2|| : 3.4753 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 | 80 | | 0.798127 | | 1 3 | 4 1 | 82 | | 0.355742 | | 1 3 | 7 1 | 85 | | 0.257447 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | -0.058511 | | 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.060682 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | -0.067306 | | 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | 0.058642 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.072524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9220 Printed all single excitations greater than 0.192201 Printed all double excitations greater than 0.055305 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= 0.366073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285236 7.761673 2 0.349250 9.503577 3 0.366071 9.961298 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.889116255185385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9036 % Double Excitation Contribution : 8.0964 % ||T1||/||T2|| : 3.3691 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 | 79 | | 0.765582 | | 1 3 | 2 1 | 80 | | 0.194987 | | 1 3 | 3 1 | 81 | | -0.460261 | | 1 3 | 6 1 | 84 | | 0.193761 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.057806 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.063799 | | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.063539 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.069125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.191733 Printed all double excitations greater than 0.056908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9954 % Double Excitation Contribution : 8.0046 % ||T1||/||T2|| : 3.3901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.749421 | | 3 1 | 2 2 | 33 | | 0.513333 | | 3 1 | 3 2 | 34 | | 0.218030 | | 3 1 | 4 2 | 35 | | -0.196377 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.057535 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.060420 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.058505 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.061251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.191828 Printed all double excitations greater than 0.056585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3534 % Double Excitation Contribution : 7.6466 % ||T1||/||T2|| : 3.4753 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 | 80 | | 0.798127 | | 1 3 | 4 1 | 82 | | 0.355742 | | 1 3 | 7 1 | 85 | | 0.257447 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | -0.058511 | | 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | -0.060682 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | -0.067306 | | 1 1 3 1 | 13 48 1 2 | 91 104 | 13893 | 0.058642 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | -0.072524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9220 Printed all single excitations greater than 0.192201 Printed all double excitations greater than 0.055305 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= 0.349250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285246 7.761948 2 0.349269 9.504106 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.905917764044119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9479 % Double Excitation Contribution : 8.0521 % ||T1||/||T2|| : 3.3792 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 | 79 | | 0.765784 | | 1 3 | 2 1 | 80 | | 0.195037 | | 1 3 | 3 1 | 81 | | -0.460373 | | 1 3 | 6 1 | 84 | | 0.193783 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.057655 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.063541 | | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.063330 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.068986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.191779 Printed all double excitations greater than 0.056753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0419 % Double Excitation Contribution : 7.9581 % ||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 | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.749670 | | 3 1 | 2 2 | 33 | | 0.513423 | | 3 1 | 3 2 | 34 | | 0.218073 | | 3 1 | 4 2 | 35 | | -0.196345 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.057232 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.060259 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.058207 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.061091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.191877 Printed all double excitations greater than 0.056420 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285275 7.762738 Converged root to diff. -0.000029 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.969911880277522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0998 % Double Excitation Contribution : 7.9002 % ||T1||/||T2|| : 3.4144 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 | 79 | | 0.766471 | | 1 3 | 2 1 | 80 | | 0.195202 | | 1 3 | 3 1 | 81 | | -0.460710 | | 1 3 | 6 1 | 84 | | 0.193878 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.057127 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.062676 | | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.062616 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.068516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.191937 Printed all double excitations greater than 0.056215 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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= 0.363800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2831098576 7.7038111093 2 0.3474892888 9.4556645459 3 0.3634928922 9.8911447461 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.972077391430417 @@ 3 2 -106.907697960264301 @@ 3 3 -106.891694356890852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1894 % Double Excitation Contribution (+/-): 0.7917 % / 2.0189 % ||T1||/||T2|| : 5.8805 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 | 79 | | 0.774897 | | 1 3 | 2 1 | 80 | | 0.213787 | | 1 3 | 3 1 | 81 | | -0.471320 | | 1 3 | 6 1 | 84 | | 0.199957 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.034388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197169 Printed all double excitations greater than 0.033529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0236 % Double Excitation Contribution (+/-): 0.9571 % / 2.0192 % ||T1||/||T2|| : 5.7095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.756043 | | 3 1 | 2 2 | 33 | | 0.533899 | | 3 1 | 3 2 | 34 | | 0.233076 | | 3 1 | 4 2 | 35 | | -0.214178 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007970 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008691 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.008667 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007519 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.009845 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.010342 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.015658 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.025127 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.028957 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.026724 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.030439 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.011260 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.009025 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016537 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.008501 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011332 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.014849 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.013781 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024609 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.023294 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.028781 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.021357 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.026614 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.026381 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.030578 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.009589 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.011253 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.008306 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.008987 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014301 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016609 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.007346 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.008544 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008798 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011424 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.007014 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.014895 | | 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.012259 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.014143 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013157 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.012140 | | 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008682 | | 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007005 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.010415 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.017192 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.018876 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.019020 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.020229 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.008875 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011479 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007320 | | 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007052 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.008012 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.006990 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.011016 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.023204 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.008199 | | 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | -0.018954 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.021303 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.018903 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.018642 | | 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | -0.011487 | | 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | 0.009379 | | 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.007139 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.006909 | | 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007087 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.008825 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.016235 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.011843 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.018383 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.012057 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.018878 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.017154 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.020281 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.007274 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.008968 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.010032 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.011578 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.008122 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.007443 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | 0.008206 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | 0.008242 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.026493 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.009981 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.008335 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.014181 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | -0.007228 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.008574 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.009662 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.015871 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.017062 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.017307 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.017402 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.008069 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.009849 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.014737 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023393 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.026586 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.024288 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | 0.006952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197001 Printed all double excitations greater than 0.006901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2996 % Double Excitation Contribution (+/-): 0.7607 % / 1.9396 % ||T1||/||T2|| : 6.0027 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 | 79 | | -0.228389 | | 1 3 | 2 1 | 80 | | 0.792052 | | 1 3 | 4 1 | 82 | | 0.378693 | | 1 3 | 7 1 | 85 | | 0.283656 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.035194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.197281 Printed all double excitations greater than 0.032866 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= 0.363493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283107 7.703729 2 0.347486 9.455576 3 0.363490 9.891067 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.891697209822226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1894 % Double Excitation Contribution (+/-): 0.7917 % / 2.0189 % ||T1||/||T2|| : 5.8805 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 | 79 | | 0.774897 | | 1 3 | 2 1 | 80 | | 0.213786 | | 1 3 | 3 1 | 81 | | -0.471320 | | 1 3 | 6 1 | 84 | | 0.199957 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.034388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197169 Printed all double excitations greater than 0.033529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0236 % Double Excitation Contribution (+/-): 0.9571 % / 2.0192 % ||T1||/||T2|| : 5.7095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.756043 | | 3 1 | 2 2 | 33 | | 0.533899 | | 3 1 | 3 2 | 34 | | 0.233076 | | 3 1 | 4 2 | 35 | | -0.214178 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007970 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008691 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.008667 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007519 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.009845 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.010342 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.015658 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.025127 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.028957 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.026724 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.030439 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.011260 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.009025 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016537 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.008501 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011332 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.014849 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.013781 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024609 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.023294 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.028781 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.021357 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.026614 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.026381 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.030578 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.009589 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.011253 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.008306 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.008987 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014301 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016609 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.007346 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.008544 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008798 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011424 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.007014 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.014895 | | 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.012259 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.014143 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013157 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.012140 | | 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008682 | | 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007005 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.010415 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.017192 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.018876 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.019020 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.020229 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.008875 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011479 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007320 | | 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007052 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.008012 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.006990 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.011016 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.023204 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.008199 | | 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | -0.018954 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.021303 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.018903 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.018642 | | 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | -0.011487 | | 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | 0.009379 | | 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.007139 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.006909 | | 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007087 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.008825 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.016235 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.011843 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.018383 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.012057 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.018878 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.017154 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.020281 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.007274 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.008968 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.010032 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.011578 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.008122 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.007443 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | 0.008206 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | 0.008242 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.026493 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.009981 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.008335 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.014181 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | -0.007228 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.008574 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.009662 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.015871 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.017062 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.017307 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.017402 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.008069 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.009849 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.014737 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023393 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.026586 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.024288 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | 0.006952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197001 Printed all double excitations greater than 0.006901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2996 % Double Excitation Contribution (+/-): 0.7607 % / 1.9396 % ||T1||/||T2|| : 6.0027 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 | 79 | | -0.228387 | | 1 3 | 2 1 | 80 | | 0.792053 | | 1 3 | 4 1 | 82 | | 0.378693 | | 1 3 | 7 1 | 85 | | 0.283656 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | 0.035194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.197281 Printed all double excitations greater than 0.032866 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= 0.347486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283108 7.703774 2 0.347501 9.455978 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.907686433278727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2060 % Double Excitation Contribution (+/-): 0.7860 % / 2.0080 % ||T1||/||T2|| : 5.8983 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 | 79 | | 0.774972 | | 1 3 | 2 1 | 80 | | 0.213811 | | 1 3 | 3 1 | 81 | | -0.471358 | | 1 3 | 6 1 | 84 | | 0.199958 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.034321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197186 Printed all double excitations greater than 0.033431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0421 % Double Excitation Contribution (+/-): 0.9502 % / 2.0077 % ||T1||/||T2|| : 5.7278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.756151 | | 3 1 | 2 2 | 33 | | 0.533937 | | 3 1 | 3 2 | 34 | | 0.233098 | | 3 1 | 4 2 | 35 | | -0.214121 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.007957 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008680 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.008660 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007514 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.009840 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | -0.010346 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.015551 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024976 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.028811 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.026606 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.030359 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.011230 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.009016 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.016523 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | -0.008499 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.011333 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.014738 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.013688 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024459 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.023159 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.028636 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.021253 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.026496 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.026301 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.030497 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.009562 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.011222 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.008295 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.008978 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.014286 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.016593 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | 0.007344 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | -0.008542 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008800 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.011424 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.006984 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.014834 | | 3 1 1 1 | 6 43 1 1 | 6 43 | (-) 5634 | -0.012225 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.014113 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013140 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.012129 | | 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | -0.008676 | | 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007007 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.010354 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.017106 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.018793 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.018950 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.020182 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.008855 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011469 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | 0.007301 | | 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | 0.007035 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | -0.008011 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.006945 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.010962 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.023099 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.008168 | | 1 1 3 1 | 22 41 1 1 | 100 41 | (-) 5460 | -0.018895 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.021252 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.018876 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.018625 | | 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | -0.011481 | | 1 1 3 1 | 35 41 1 1 | 113 41 | (-) 5473 | 0.006881 | | 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | 0.009384 | | 1 1 3 1 | 42 41 1 1 | 120 41 | (-) 5480 | 0.007145 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.006905 | | 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007088 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.008761 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.016150 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.011781 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.018302 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.012008 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.018810 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.017106 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.020233 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.007254 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.008946 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.010021 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.011567 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | -0.008120 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.007423 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | 0.008194 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | 0.008231 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.026413 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.009952 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.008325 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.014167 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | -0.007227 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.008577 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.009597 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.015779 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.016976 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.017233 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.017355 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.008048 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.009839 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.014623 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023236 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.026434 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.024167 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | 0.006939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197020 Printed all double excitations greater than 0.006879 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.283108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283098 7.703486 Converged root to diff. 0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.972089324505603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2673 % Double Excitation Contribution (+/-): 0.7647 % / 1.9680 % ||T1||/||T2|| : 5.9661 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 | 79 | | 0.775216 | | 1 3 | 2 1 | 80 | | 0.213921 | | 1 3 | 3 1 | 81 | | -0.471466 | | 1 3 | 6 1 | 84 | | 0.199986 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.034064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.197248 Printed all double excitations greater than 0.033061 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 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= 0.424517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3513596448 9.5609822896 2 0.3527599299 9.5990859875 3 0.4237058955 11.5296239156 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.903827604282370 @@ 4 2 -106.902427319105939 @@ 4 3 -106.831481353508551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2251 % Double Excitation Contribution : 7.7749 % ||T1||/||T2|| : 3.4441 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 | 64 | | 0.531702 | | 2 3 | 2 1 | 65 | | 0.362664 | | 3 2 | 1 1 | 33 | | 0.531702 | | 3 2 | 2 1 | 34 | | 0.362664 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011492 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.020264 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | 0.011620 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.016122 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025772 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.028688 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028772 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011994 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.012902 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.013458 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.011533 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.023449 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.037760 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.044178 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.041473 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.047810 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.019051 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.017564 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.028244 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.014834 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016405 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012516 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.031218 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.014209 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.019049 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.011230 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.016047 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024425 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.025764 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.026115 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.011312 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.012693 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.027961 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.022118 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.022961 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.020353 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.022452 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.034994 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.039910 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.036722 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.040907 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.015654 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.014016 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022668 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.011640 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013321 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.016595 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.013477 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.014365 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013716 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.012257 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.026584 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.012367 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.015455 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.012693 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.027961 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.022118 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.023449 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037760 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.044178 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.041473 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.047810 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.019051 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.017564 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.028244 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.014834 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016405 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012516 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.016595 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.013477 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.014365 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013716 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.012257 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025772 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.028688 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.028772 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.031218 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.014209 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.019049 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011230 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.022961 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020353 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.020264 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.011620 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.016047 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.011312 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011492 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013458 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.011533 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.022452 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.034994 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.039910 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.036722 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.040907 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.015654 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.014016 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022668 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.011640 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013321 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024425 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.025764 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.026115 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.026584 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.012367 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015455 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.016122 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.011994 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.192068 Printed all double excitations greater than 0.011153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4194 % Double Excitation Contribution : 7.5806 % ||T1||/||T2|| : 3.4916 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 | 64 | | 0.534614 | | 2 3 | 2 1 | 65 | | 0.360774 | | 3 2 | 1 1 | 33 | | -0.534615 | | 3 2 | 2 1 | 34 | | -0.360774 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.011035 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.011035 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.011035 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.011035 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.011528 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.020364 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.011676 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.013734 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.024018 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.027562 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.027927 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.012173 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.013514 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.011583 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.022494 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037137 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.043950 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.041290 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.047844 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.019021 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.017640 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.028282 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.014852 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016420 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012546 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.030611 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.013948 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018755 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011052 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.015780 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.024018 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.025495 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.025797 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011074 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.012746 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.028116 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.022234 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.023085 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020451 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.022494 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035091 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.040075 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.036884 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.041147 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.015746 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.014138 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022812 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.011717 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013419 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.016484 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.013379 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.014272 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013623 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.012166 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.026455 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.012288 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015400 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.012746 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.028116 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.022234 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.022494 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037137 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.043950 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.041290 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.047844 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.019021 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.017640 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.028282 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.014852 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016420 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012546 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.016484 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.013379 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.014272 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013623 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.012166 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024018 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.027562 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.027927 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.030611 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.013948 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018755 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011052 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.023085 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020451 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.020364 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.011676 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.015780 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.011074 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011528 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013514 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.011583 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.022494 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035091 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.040075 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.036884 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.041147 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.015746 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.014138 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022812 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.011717 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013419 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024018 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.025495 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.025797 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.026455 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.012288 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015400 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.013734 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.192270 Printed all double excitations greater than 0.011013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1967 % Double Excitation Contribution : 7.8033 % ||T1||/||T2|| : 3.4373 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 | 64 | | -0.397427 | | 2 3 | 2 1 | 65 | | 0.508567 | | 2 3 | 4 1 | 67 | | -0.200349 | | 3 2 | 1 1 | 33 | | -0.397399 | | 3 2 | 2 1 | 34 | | 0.508531 | | 3 2 | 4 1 | 36 | | -0.200334 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.016548 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.012873 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.020440 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.036317 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.040751 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.039997 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.014146 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.016514 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.015980 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.015327 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | 0.012051 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.018031 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.027682 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.034364 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.030230 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.036926 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.013107 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.014799 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.021326 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.012247 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.044783 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.018962 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.015873 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.026967 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.014226 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.015711 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | 0.011737 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.017989 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.034287 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.036177 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.035881 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | -0.015642 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.013379 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.023236 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.017971 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.018371 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.015410 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.017333 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.024605 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.031235 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.025887 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.031600 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.012438 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.016941 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.011437 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.025173 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.020239 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.021218 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.019470 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018648 | | 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | 0.011714 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.038006 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.016060 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.012243 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.021714 | | 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.011223 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.012785 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.015123 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.023237 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.017973 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.018033 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.027684 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.034366 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.030232 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.036928 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.013108 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.014800 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.021328 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.012248 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.011438 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.025175 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.020241 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.021219 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.019471 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.018650 | | 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | 0.011715 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.036320 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.040753 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.039999 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.044786 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.018963 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.015874 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.026969 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.014227 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.015712 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | 0.011738 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.018372 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.015411 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.016549 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.012874 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.017990 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.015328 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | 0.012052 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | -0.015643 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.013380 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.017334 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.024607 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.031238 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.025888 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.031603 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.012438 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.016942 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.034289 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.036180 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.035883 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.038008 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.016062 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.012244 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.021716 | | 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.011224 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.012786 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.020442 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.015124 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.014147 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.016515 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.015981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.192038 Printed all double excitations greater than 0.011174 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= 0.423706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351359 9.560952 2 0.352759 9.599053 3 0.423704 11.529581 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.831482942299317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2251 % Double Excitation Contribution : 7.7749 % ||T1||/||T2|| : 3.4441 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 | 64 | | 0.531704 | | 2 3 | 2 1 | 65 | | 0.362662 | | 3 2 | 1 1 | 33 | | 0.531704 | | 3 2 | 2 1 | 34 | | 0.362662 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011492 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.020264 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | 0.011620 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.016122 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025772 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.028688 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028772 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011994 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.012902 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.013458 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.011533 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.023449 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.037760 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.044178 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.041474 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.047810 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.019051 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.017564 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.028244 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.014834 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016405 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012516 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.031218 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.014209 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.019049 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.011230 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.016046 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024425 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.025764 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.026115 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.011312 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.012693 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.027961 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.022118 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.022961 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.020353 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.022453 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.034994 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.039910 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.036722 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.040907 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.015654 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.014016 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022668 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.011640 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013321 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.016595 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.013477 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.014365 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013716 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.012257 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.026584 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.012367 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.015455 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.012693 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.027961 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.022118 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.023449 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037760 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.044178 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.041474 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.047810 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.019051 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.017564 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.028244 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.014834 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016405 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012516 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.016595 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.013477 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.014365 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013716 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.012257 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025772 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.028688 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.028772 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.031218 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.014209 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.019049 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011230 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.022961 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020353 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.020264 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.011620 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.016046 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.011312 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011492 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013458 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.011533 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.022453 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.034994 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.039910 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.036722 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.040907 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.015654 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.014016 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022668 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.011640 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013321 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024425 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.025764 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.026115 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.026584 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.012367 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015455 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.016122 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.011994 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.192068 Printed all double excitations greater than 0.011153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4194 % Double Excitation Contribution : 7.5806 % ||T1||/||T2|| : 3.4916 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 | 64 | | 0.534614 | | 2 3 | 2 1 | 65 | | 0.360774 | | 3 2 | 1 1 | 33 | | -0.534615 | | 3 2 | 2 1 | 34 | | -0.360774 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.011035 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.011035 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.011035 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.011035 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.011528 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.020364 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.011676 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.013734 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.024018 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.027562 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.027927 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.012173 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.013514 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.011583 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.022494 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037137 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.043950 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.041290 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.047844 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.019021 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.017640 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.028282 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.014852 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016420 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012546 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.030611 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.013948 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018755 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011052 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.015780 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.024018 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.025495 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.025797 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011074 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.012746 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.028116 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.022234 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.023085 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020451 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.022494 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035091 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.040075 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.036884 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.041147 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.015746 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.014138 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022812 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.011717 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013419 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.016484 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.013379 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.014272 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013623 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.012166 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.026455 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.012288 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015400 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.012746 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.028116 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.022234 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.022494 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037137 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.043950 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.041290 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.047844 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.019021 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.017640 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.028282 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.014852 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016420 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012546 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.016484 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.013379 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.014272 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013623 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.012166 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024018 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.027562 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.027927 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.030611 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.013948 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018755 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011052 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.023085 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020451 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.020364 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.011676 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.015780 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.011074 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011528 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013514 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.011583 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.022494 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035091 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.040075 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.036884 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.041147 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.015746 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.014138 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022812 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.011717 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013419 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024018 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.025495 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.025797 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.026455 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.012288 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015400 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.013734 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.192270 Printed all double excitations greater than 0.011013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1967 % Double Excitation Contribution : 7.8033 % ||T1||/||T2|| : 3.4373 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 | 64 | | -0.397424 | | 2 3 | 2 1 | 65 | | 0.508569 | | 2 3 | 4 1 | 67 | | -0.200349 | | 3 2 | 1 1 | 33 | | -0.397396 | | 3 2 | 2 1 | 34 | | 0.508533 | | 3 2 | 4 1 | 36 | | -0.200335 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.016548 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.012873 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.020440 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.036317 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.040751 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.039997 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.014146 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.016514 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.015980 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.015327 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | 0.012051 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.018031 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.027682 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.034364 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.030230 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.036926 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.013107 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.014799 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.021326 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.012247 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.044784 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.018962 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.015873 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.026967 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.014226 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.015711 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | 0.011737 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.017989 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.034287 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.036177 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.035881 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | -0.015642 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.013379 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.023236 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.017971 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.018371 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.015409 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.017333 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.024605 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.031235 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.025886 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.031600 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.012437 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.016941 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.011437 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.025173 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.020240 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.021218 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.019470 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018648 | | 2 1 3 1 | 23 6 1 2 | 86 62 | 23776 | 0.011714 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.038006 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.016060 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.012243 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.021714 | | 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.011223 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.012786 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.015123 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.023237 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | -0.017973 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.018033 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.027684 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.034366 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.030232 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.036928 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.013107 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.014800 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.021328 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.012248 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.011438 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.025175 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.020241 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.021219 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.019471 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.018650 | | 4 2 1 2 | 12 8 2 1 | 28 120 | 29170 | 0.011715 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.036320 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.040754 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.040000 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.044787 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.018963 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.015874 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.026969 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.014227 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.015712 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | 0.011738 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.018372 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.015410 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.016549 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.012874 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.017990 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.015328 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | 0.012052 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | -0.015643 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.013380 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.017334 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.024606 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.031237 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.025888 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.031602 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.012438 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.016942 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.034289 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.036180 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.035883 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.038008 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.016062 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.012244 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.021716 | | 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.011224 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.012786 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.020442 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.015124 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.014147 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.016515 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.015981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.192038 Printed all double excitations greater than 0.011174 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= 0.352759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351362 9.561041 2 0.352754 9.598927 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.902433180091236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3766 % Double Excitation Contribution : 7.6234 % ||T1||/||T2|| : 3.4810 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 | 64 | | 0.532273 | | 2 3 | 2 1 | 65 | | 0.362869 | | 3 2 | 1 1 | 33 | | 0.532273 | | 3 2 | 2 1 | 34 | | 0.362869 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011441 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.020177 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | 0.011598 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.015908 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025424 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.028321 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028467 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011899 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.012840 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.013433 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.011554 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.023011 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.037108 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.043522 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.040939 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.047449 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.018906 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.017506 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.028168 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.014821 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016412 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012553 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.031004 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.014115 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.018997 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.011227 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.015802 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024039 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.025360 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025783 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.011250 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.012407 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.027367 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.021804 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.022708 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.020224 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.021951 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.034254 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.039174 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.036124 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.040505 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.015495 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.013959 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022586 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.011626 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013326 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.016265 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.013298 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.014219 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013634 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.012205 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.026353 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.012262 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.015399 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.012407 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.027367 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.021804 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.023011 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037108 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.043522 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.040939 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.047449 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.018906 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.017506 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.028168 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.014821 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016412 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012553 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.016265 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.013298 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.014219 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013634 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.012205 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025424 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.028321 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.028467 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.031004 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.014115 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018997 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011227 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.022708 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020224 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.020177 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.011598 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.015802 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.011250 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011441 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013433 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.011554 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.021951 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.034254 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.039174 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.036124 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.040505 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.015495 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.013959 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022586 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.011626 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013326 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024039 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.025360 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.025783 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.026353 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.012262 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015399 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.015908 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.011899 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.192226 Printed all double excitations greater than 0.011044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5744 % Double Excitation Contribution : 7.4256 % ||T1||/||T2|| : 3.5309 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 | 64 | | 0.535189 | | 2 3 | 2 1 | 65 | | 0.360968 | | 3 2 | 1 1 | 33 | | -0.535189 | | 3 2 | 2 1 | 34 | | -0.360968 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.011029 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.011029 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.011029 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.011029 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.011475 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.020278 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | -0.011655 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.013421 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.023616 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.027180 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.027608 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.012119 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.013489 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.011605 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.021980 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036439 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.043277 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.040742 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.047477 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.018873 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.017582 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.028205 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.014840 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016429 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012586 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.030395 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.013850 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018701 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011048 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.015526 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.023616 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.025082 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.025454 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011016 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.012462 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.027521 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | -0.021920 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.022831 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020323 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.021980 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034334 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.039326 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.036275 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.040738 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.015585 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.014081 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022729 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.011703 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013425 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.016157 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | -0.013204 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.014128 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013543 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.012115 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.026220 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.012182 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015343 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.012462 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.027521 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.021920 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.021980 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.036439 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.043277 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.040742 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.047477 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.018873 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.017582 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.028205 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.014840 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016429 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012586 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.016157 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.013204 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.014128 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013543 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.012115 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023616 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.027180 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.027608 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.030395 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.013850 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018701 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011048 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.022831 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020323 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.020278 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.011655 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.015526 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.011016 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011475 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013489 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.011605 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.021980 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.034334 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.039326 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.036275 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.040738 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.015585 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.014081 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022729 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.011703 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013425 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023616 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.025082 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.025454 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.026220 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.012182 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015343 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.013421 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.192431 Printed all double excitations greater than 0.010900 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.351362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351365 9.561139 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.903821855936101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3800 % Double Excitation Contribution : 7.6200 % ||T1||/||T2|| : 3.4819 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 | 64 | | 0.532268 | | 2 3 | 2 1 | 65 | | 0.362882 | | 3 2 | 1 1 | 33 | | 0.532269 | | 3 2 | 2 1 | 34 | | 0.362882 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011438 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.020173 | | 4 1 1 1 | 6 5 1 2 | 6 61 | 23602 | 0.011595 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.015905 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025419 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.028313 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028461 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011898 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.012839 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.013430 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.011551 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.023005 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.037096 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.043508 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.040927 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.047439 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.018902 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.017503 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.028164 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.014819 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016410 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012552 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.030998 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.014112 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.018995 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.011226 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.015797 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024031 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.025353 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025776 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.011248 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.012403 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.027356 | | 2 1 3 1 | 25 4 1 2 | 88 60 | 23590 | 0.021798 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.022702 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.020219 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.021940 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.034240 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.039159 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.036114 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.040496 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.015492 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.013956 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022582 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.011624 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013324 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.016259 | | 2 1 3 1 | 11 6 1 2 | 74 62 | 23764 | 0.013296 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.014215 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013631 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.012203 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.026347 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.012260 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.015397 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.012403 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.027356 | | 4 2 1 2 | 14 6 2 1 | 30 118 | 28984 | 0.021798 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.023005 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.037096 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.043508 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.040927 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.047439 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.018902 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.017503 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.028164 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.014819 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.016410 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012552 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.016259 | | 4 2 1 2 | 16 8 1 1 | 16 120 | 29158 | 0.013296 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.014215 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.013631 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.012203 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025419 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.028313 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.028461 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.030998 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.014112 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018995 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011226 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.022702 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020219 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.020173 | | 3 2 2 2 | 10 6 1 1 | 42 118 | 28996 | 0.011595 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.015797 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.011248 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011438 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013430 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.011551 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.021940 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.034240 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.039159 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.036114 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.040496 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.015492 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.013956 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022582 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.011624 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.013324 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024031 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.025353 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.025776 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.026347 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.012260 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015397 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.015905 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.011898 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.192229 Printed all double excitations greater than 0.011042 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 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= 0.423078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3484656625 9.4822330256 2 0.3524445680 9.5905045537 3 0.4225269260 11.4975425234 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.906721586574264 @@ 4 2 -106.902742681006416 @@ 4 3 -106.832660323014764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4920 % Double Excitation Contribution (+/-): 0.6105 % / 1.8975 % ||T1||/||T2|| : 6.2347 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 | 64 | | 0.532190 | | 2 3 | 2 1 | 65 | | 0.379516 | | 3 2 | 1 1 | 33 | | 0.532194 | | 3 2 | 2 1 | 34 | | 0.379516 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008750 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010125 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007141 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012454 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.014422 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014540 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006942 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006721 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011122 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018380 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.021783 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.020491 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023794 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.009482 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.008784 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014107 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007420 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008217 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016127 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.007308 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009915 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011002 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.007827 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.012454 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008152 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012855 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.012682 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.013928 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.009956 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.011038 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.010211 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.011462 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009016 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010176 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010018 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.009182 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016560 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.015554 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.019409 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014268 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.017924 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.017563 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020235 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.006354 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.007727 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.006994 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009462 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011268 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006646 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007801 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.008608 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | -0.007046 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.006635 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.007491 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007173 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.006418 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011394 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013516 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006658 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007951 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.012682 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.013928 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.009956 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.011038 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011121 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018380 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.021783 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.020491 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.023794 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.009482 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.008784 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014107 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.007420 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008217 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.007801 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.008608 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.007046 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.006635 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.007491 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007173 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.006418 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012454 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.014422 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014540 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016127 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.007308 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009915 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.010211 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.011462 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009016 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010176 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008750 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010125 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009182 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.015554 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.007827 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014268 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008152 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009462 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006658 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.006721 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010018 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016560 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.019409 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.017924 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.020235 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.007727 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.006994 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011268 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006646 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011002 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.012454 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012855 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.013516 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007951 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007141 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006942 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.017563 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011394 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.006354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.197476 Printed all double excitations greater than 0.006335 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3699 % Double Excitation Contribution (+/-): 0.6462 % / 1.9839 % ||T1||/||T2|| : 6.0845 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 | 64 | | -0.547491 | | 2 3 | 2 1 | 65 | | -0.370933 | | 3 2 | 1 1 | 33 | | 0.547475 | | 3 2 | 2 1 | 34 | | 0.370920 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009022 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010429 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008173 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.013071 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.014648 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014646 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006626 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006923 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012042 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.019404 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.022734 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021342 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024644 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.009820 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.009071 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014570 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007655 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008472 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016014 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.007271 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009788 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010963 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.008027 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.012294 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008394 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012748 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.006535 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.013095 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.014387 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.010280 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.011385 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.010522 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.011819 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009284 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010475 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010397 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.009855 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.017166 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.016464 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.020093 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015080 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018514 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018500 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020860 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.006672 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.007937 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.007190 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009925 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011574 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006803 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007632 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.008445 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | -0.006902 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.007337 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007018 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011643 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013232 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006786 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007753 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.006535 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.013096 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.014387 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.010280 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.011386 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.012043 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019405 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.022734 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.021343 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024645 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.009820 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.009071 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014570 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007656 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008472 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.007633 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.008445 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | 0.006902 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.007337 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007018 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.013072 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.014648 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014647 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016014 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.007272 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009788 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.010523 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.011819 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009284 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010475 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009022 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.010429 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009856 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.016465 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.008027 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015081 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008394 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009926 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006786 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006923 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.010397 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017167 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.020094 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.018515 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020861 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.007937 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.007190 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011575 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006803 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010964 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.012294 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012748 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013233 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007753 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008173 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.006626 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018500 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011643 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.006672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.197352 Printed all double excitations greater than 0.006487 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2094 % Double Excitation Contribution (+/-): 0.7833 % / 2.0073 % ||T1||/||T2|| : 5.9021 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 | 64 | | -0.426164 | | 2 3 | 2 1 | 65 | | 0.505095 | | 2 3 | 4 1 | 67 | | -0.209284 | | 3 2 | 1 1 | 33 | | -0.425970 | | 3 2 | 2 1 | 34 | | 0.504842 | | 3 2 | 4 1 | 36 | | -0.209175 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007772 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.008837 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.010969 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.016725 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.020155 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.019168 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.007340 | | 4 1 1 1 | 2 11 1 2 | 2 67 | (-) 24162 | 0.007601 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.008167 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.009271 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015485 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.018417 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.016573 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.019832 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.007147 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007863 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.011457 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.022086 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.009227 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.007930 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.013313 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.007042 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007803 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.010597 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.014704 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.016421 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.017859 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.009905 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.016730 | | 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.006687 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.011432 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.012413 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.008849 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.009607 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.008800 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.009824 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007344 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008265 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.008447 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.022076 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014445 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.015459 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.016760 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.016156 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.014522 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.015373 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.017044 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007741 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.009148 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.011290 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.012448 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | 0.008864 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | -0.010035 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.009317 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.010511 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.008480 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.009652 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007876 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009254 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.016086 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.018614 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.007697 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.008859 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.010654 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.011438 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.012418 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.008853 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.009611 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.009276 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015492 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.018426 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.016580 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.019841 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.007150 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.007867 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011463 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.011296 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.012454 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | 0.008869 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.010040 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.009321 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.010517 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.008485 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.009656 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007880 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009259 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.016734 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.020166 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.019178 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.022097 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.009231 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.007934 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.013320 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.007045 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007807 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.008804 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.009829 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007347 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008269 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007776 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.008841 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.022087 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.010602 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.015466 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.016430 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.016164 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.009909 | | 3 2 2 2 | 6 12 1 1 | 38 124 | (-) 29556 | 0.006684 | | 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.006691 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007745 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.008863 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.008451 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014451 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.016768 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.014529 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.017052 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009152 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.014712 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017868 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.016739 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.018624 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007701 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.010660 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010974 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.007344 | | 2 2 3 2 | 6 12 1 1 | 69 124 | (-) 29587 | 0.007606 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.008171 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.015380 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.016094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.197190 Printed all double excitations greater than 0.006682 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= 0.422527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348461 9.482101 2 0.352440 9.590371 3 0.422522 11.497397 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.832665653079800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4920 % Double Excitation Contribution (+/-): 0.6106 % / 1.8975 % ||T1||/||T2|| : 6.2347 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 | 64 | | 0.532194 | | 2 3 | 2 1 | 65 | | 0.379511 | | 3 2 | 1 1 | 33 | | 0.532198 | | 3 2 | 2 1 | 34 | | 0.379511 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008750 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010125 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007141 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012454 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.014422 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014539 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006942 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006721 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011122 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018380 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.021784 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.020492 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023794 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.009482 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.008784 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014107 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007420 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008217 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016126 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.007308 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009915 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011002 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.007826 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.012453 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008152 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012855 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.012682 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.013929 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.009956 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.011038 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.010211 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.011462 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009016 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010176 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010018 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.009183 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016561 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.015554 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.019409 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014268 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.017924 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.017564 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020236 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.006354 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.007727 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.006994 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009462 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011268 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006646 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007801 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.008608 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | -0.007046 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.006635 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.007491 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007173 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.006418 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011394 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013516 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006657 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007951 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.012682 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.013928 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.009956 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.011038 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011122 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018380 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.021783 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.020491 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.023794 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.009482 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.008784 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014107 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.007420 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008217 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.007801 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.008608 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.007046 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.006635 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.007491 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007173 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.006418 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012454 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.014422 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014539 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016126 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.007308 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009915 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.010211 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.011462 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009016 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010176 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008750 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010125 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009182 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.015554 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.007826 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014268 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008152 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009462 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006657 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.006721 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010018 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016560 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.019409 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.017924 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.020236 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.007727 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.006994 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011268 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006646 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011002 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.012453 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012855 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.013516 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007951 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007141 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006942 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.017563 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011394 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.006354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.197476 Printed all double excitations greater than 0.006335 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3699 % Double Excitation Contribution (+/-): 0.6462 % / 1.9839 % ||T1||/||T2|| : 6.0845 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 | 64 | | -0.547491 | | 2 3 | 2 1 | 65 | | -0.370933 | | 3 2 | 1 1 | 33 | | 0.547475 | | 3 2 | 2 1 | 34 | | 0.370920 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009022 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010429 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008173 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.013071 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.014648 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014646 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006626 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006923 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012042 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.019404 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.022734 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021342 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024644 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.009820 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.009071 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014570 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007655 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008472 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016014 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.007271 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009788 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010963 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.008027 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.012294 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008394 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012748 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.006535 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.013095 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.014387 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.010280 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.011385 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.010522 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.011819 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009284 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010475 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010397 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.009855 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.017166 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.016464 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.020093 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015080 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018514 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018500 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020860 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.006672 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.007937 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.007190 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009925 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011574 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006803 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007632 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.008445 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | -0.006902 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.007337 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007018 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011643 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013232 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006786 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007753 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.006535 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.013096 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.014387 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.010280 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.011386 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.012043 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019405 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.022734 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.021343 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024645 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.009820 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.009071 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014570 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007656 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008472 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.007633 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.008445 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | 0.006902 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.007337 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007018 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.013072 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.014648 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014647 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016014 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.007272 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009788 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.010523 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.011819 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009284 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010475 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009022 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.010429 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009856 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.016465 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.008027 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015081 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008394 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009926 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006786 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006923 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.010397 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017167 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.020094 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.018515 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020861 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.007937 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.007190 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011575 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006803 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010964 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.012294 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012748 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013233 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007753 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008173 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.006626 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018500 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011643 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.006672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.197352 Printed all double excitations greater than 0.006487 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2094 % Double Excitation Contribution (+/-): 0.7833 % / 2.0073 % ||T1||/||T2|| : 5.9021 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 | 64 | | -0.426159 | | 2 3 | 2 1 | 65 | | 0.505099 | | 2 3 | 4 1 | 67 | | -0.209286 | | 3 2 | 1 1 | 33 | | -0.425965 | | 3 2 | 2 1 | 34 | | 0.504846 | | 3 2 | 4 1 | 36 | | -0.209176 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007772 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.008837 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.010969 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.016725 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.020156 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.019168 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.007340 | | 4 1 1 1 | 2 11 1 2 | 2 67 | (-) 24162 | 0.007601 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.008167 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.009271 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015485 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.018417 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.016573 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.019832 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.007147 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.007863 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.011457 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.022086 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.009227 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.007930 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.013313 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.007042 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007803 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.010597 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.014704 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.016421 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.017859 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.009905 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.016730 | | 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.006687 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.011432 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.012412 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | -0.008849 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | 0.009607 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.008800 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.009824 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007344 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008265 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.008447 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.022076 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014444 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.015459 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.016760 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.016156 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.014522 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.015372 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.017044 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007741 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.009148 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.011290 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.012448 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (+) 23764 | 0.008864 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | -0.010035 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.009317 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.010511 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.008481 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.009652 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007876 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009254 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.016086 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.018614 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.007697 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.008859 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.010654 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.011437 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.012418 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.008853 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.009611 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.009275 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015492 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.018425 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.016580 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.019841 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.007150 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.007867 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011462 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.011296 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.012455 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (+) 29158 | 0.008869 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.010040 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.009321 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.010517 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.008485 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.009657 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.007880 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009259 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.016734 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.020166 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.019178 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.022097 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.009231 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.007934 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.013320 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.007045 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007807 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.008804 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.009829 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007347 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008268 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007776 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.008841 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.022087 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.010602 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.015466 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.016430 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.016164 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.009910 | | 3 2 2 2 | 6 12 1 1 | 38 124 | (-) 29556 | 0.006684 | | 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.006691 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007744 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.008863 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.008451 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014451 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.016768 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.014528 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.017051 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009152 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.014712 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017868 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.016739 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.018624 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007701 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.010660 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010974 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.007344 | | 2 2 3 2 | 6 12 1 1 | 69 124 | (-) 29587 | 0.007606 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.008172 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.015380 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.016094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.197190 Printed all double excitations greater than 0.006682 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= 0.352440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348427 9.481169 2 0.352431 9.590124 Converged root to diff. 0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.902756665065937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5474 % Double Excitation Contribution (+/-): 0.5956 % / 1.8570 % ||T1||/||T2|| : 6.3066 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 | 64 | | 0.532414 | | 2 3 | 2 1 | 65 | | 0.379572 | | 3 2 | 1 1 | 33 | | 0.532416 | | 3 2 | 2 1 | 34 | | 0.379572 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008701 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010077 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.006976 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012238 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.014217 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014368 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006904 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006706 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010863 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018026 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.021442 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.020211 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023603 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.009403 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.008752 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014061 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007409 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008215 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006284 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016009 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.007256 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009884 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010768 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.007666 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.012237 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008014 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012673 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.012376 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.013635 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.009789 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.010880 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.010079 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.011334 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.008947 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010109 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009723 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.008938 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016165 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.015204 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.019034 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013982 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.017615 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.017345 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020028 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.006273 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.007643 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.006963 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009414 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011221 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006644 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007627 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.008442 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | -0.006956 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.006558 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.007417 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006269 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007131 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.006391 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011264 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013395 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006625 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007920 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.012376 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.013635 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.009789 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.010880 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010863 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018026 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.021442 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.020211 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.023603 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.009403 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.008752 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014061 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.007409 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008215 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006284 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.007627 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.008442 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.006956 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.006558 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.007417 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006269 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007131 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.006391 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012238 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.014217 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014368 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016009 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.007256 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009884 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.010079 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.011334 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008947 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010109 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008701 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010077 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008938 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.015204 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.007666 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013982 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008014 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009414 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006625 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.006706 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009723 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016165 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.019033 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.017615 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.020028 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.007643 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.006963 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011221 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006644 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010768 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.012237 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012673 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.013395 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007920 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.006976 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006904 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.017345 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011264 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.006273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.197532 Printed all double excitations greater than 0.006264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4275 % Double Excitation Contribution (+/-): 0.6301 % / 1.9424 % ||T1||/||T2|| : 6.1541 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 | 64 | | -0.547752 | | 2 3 | 2 1 | 65 | | -0.370946 | | 3 2 | 1 1 | 33 | | 0.547752 | | 3 2 | 2 1 | 34 | | 0.370945 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008972 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010380 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008055 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012880 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.014451 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014481 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006593 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006907 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011808 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.019060 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.022387 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021059 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024445 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.009741 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.009036 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014524 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007646 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008473 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006477 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.015895 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.007220 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009756 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010740 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.007862 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.012082 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008256 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012571 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.012778 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.014081 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.010107 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.011222 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.010384 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.011685 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009211 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010406 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010097 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.009598 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016763 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.016099 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.019707 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.014783 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018198 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018273 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020645 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.006588 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.007851 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.007158 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009876 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011526 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006802 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007456 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.008277 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | -0.006809 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.007261 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006974 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011511 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013111 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006752 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007721 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.012778 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.014081 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | -0.010107 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | 0.011222 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.011808 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019060 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.022387 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.021059 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024445 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.009741 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.009036 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014524 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.007646 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008473 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006477 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.007456 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.008277 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | 0.006809 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.007261 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006974 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012881 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.014451 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014481 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.015895 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.007220 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.009756 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.010384 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.011685 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.009211 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.010406 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.008972 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.010380 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009598 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.016099 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.007862 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.014783 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008256 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009876 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.006752 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006907 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.010097 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016763 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.019707 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.018198 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.020645 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.007851 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.007158 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011526 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006802 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010740 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.012082 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012571 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.013111 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.007721 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008055 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.006593 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018273 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011511 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.006588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.197411 Printed all double excitations greater than 0.006416 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.348427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348440 9.481526 Converged root to diff. -0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.906747552320709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5507 % Double Excitation Contribution (+/-): 0.5947 % / 1.8546 % ||T1||/||T2|| : 6.3109 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 | 64 | | 0.532405 | | 2 3 | 2 1 | 65 | | 0.379591 | | 3 2 | 1 1 | 33 | | 0.532407 | | 3 2 | 2 1 | 34 | | 0.379591 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008697 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010073 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.006966 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012227 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.014208 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014359 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006903 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006702 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010847 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.018007 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.021422 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.020196 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.023590 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.009400 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.008748 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014057 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.007408 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008215 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006284 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.016003 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.007253 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009881 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010758 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.007658 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.012228 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008006 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012663 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.012362 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.013617 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (+) 23590 | 0.009781 | | 2 1 3 1 | 25 4 1 2 | 88 60 | (-) 23590 | -0.010871 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.010070 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.011325 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.008940 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010103 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009710 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.008926 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.016145 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.015185 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.019011 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013969 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.017600 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.017333 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.020016 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.006271 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.007641 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.006959 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009411 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011218 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006643 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.007621 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.008435 | | 2 1 3 1 | 11 6 1 2 | 74 62 | (-) 23764 | -0.006952 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.006553 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.007411 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006264 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007127 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.006388 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011256 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013387 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006622 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007918 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.012361 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.013617 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (+) 28984 | 0.009781 | | 4 2 1 2 | 14 6 2 1 | 30 118 | (-) 28984 | -0.010871 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010847 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018007 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.021422 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.020196 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.023590 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.009400 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.008748 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.014057 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.007408 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.008215 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006284 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.007621 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.008435 | | 4 2 1 2 | 16 8 1 1 | 16 120 | (-) 29158 | -0.006952 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.006553 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.007411 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006264 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007127 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.006388 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012227 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.014208 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014359 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016003 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.007253 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009881 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.010070 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.011325 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008940 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010103 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008697 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010073 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008926 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.015185 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.007658 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013969 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008006 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.009411 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006622 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.006702 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009710 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016145 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.019011 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.017600 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.020016 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.007641 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.006959 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011218 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.006643 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010758 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.012228 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012663 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.013387 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007918 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.006966 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006903 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.017333 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011256 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.006271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.197535 Printed all double excitations greater than 0.006260 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9482878223 Total MP2 energy: -107.2492041030 Total CC2 energy: -107.2525037070 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2459545 | 6.69276 | 53980.767 | 92.55 | | ^1A1 | 2 | 0.3238700 | 8.81295 | 71081.252 | 92.99 | | ^1A1 | 3 | 0.3249051 | 8.84112 | 71308.419 | 92.49 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2452350 | 6.67318 | 53822.862 | 97.00 | | ^3A1 | 2 | 0.3179003 | 8.65051 | 69771.046 | 97.65 | | ^3A1 | 3 | 0.3221043 | 8.76490 | 70693.713 | 97.51 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2567327 | 6.98605 | 56346.323 | 92.70 | | ^1B1 | 2 | 0.3144199 | 8.55580 | 69007.185 | 92.52 | | ^1B1 | 3 | 0.3357093 | 9.13511 | 73679.675 | 92.76 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2559013 | 6.96343 | 56163.844 | 97.40 | | ^3B1 | 2 | 0.3133720 | 8.52729 | 68777.198 | 97.07 | | ^3B1 | 3 | 0.3338925 | 9.08568 | 73280.932 | 97.34 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2567327 | 6.98605 | 56346.323 | 92.70 | | ^1B2 | 2 | 0.3144199 | 8.55580 | 69007.185 | 92.52 | | ^1B2 | 3 | 0.3357093 | 9.13511 | 73679.675 | 92.76 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2559013 | 6.96343 | 56163.844 | 97.40 | | ^3B2 | 2 | 0.3133720 | 8.52729 | 68777.198 | 97.07 | | ^3B2 | 3 | 0.3338925 | 9.08568 | 73280.932 | 97.34 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3238704 | 8.81296 | 71081.325 | 92.74 | | ^1A2 | 2 | 0.3250729 | 8.84568 | 71345.250 | 92.95 | | ^1A2 | 3 | 0.3906976 | 10.63142 | 85748.210 | 92.48 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3221020 | 8.76484 | 70693.206 | 97.51 | | ^3A2 | 2 | 0.3247925 | 8.83805 | 71283.715 | 97.38 | | ^3A2 | 3 | 0.3896670 | 10.60338 | 85522.013 | 97.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0065492311 2 ^1A1 -106.9286336899 3 ^1A1 -106.9275986398 1 ^3A1 -107.0072687033 2 ^3A1 -106.9346034273 3 ^3A1 -106.9303994483 1 ^1B1 -106.9957709669 2 ^1B1 -106.9380838365 3 ^1B1 -106.9167944040 1 ^3B1 -106.9966024027 2 ^3B1 -106.9391317315 3 ^3B1 -106.9186112115 1 ^1B2 -106.9957709669 2 ^1B2 -106.9380838365 3 ^1B2 -106.9167944040 1 ^3B2 -106.9966024027 2 ^3B2 -106.9391317315 3 ^3B2 -106.9186112115 1 ^1A2 -106.9286333566 2 ^1A2 -106.9274308279 3 ^1A2 -106.8618061096 1 ^3A2 -106.9304017559 2 ^3A2 -106.9277111992 3 ^3A2 -106.8628367387 Total SCF energy: -106.9482878223 Total RSTAR energy: -107.2525037070 Total CCSD energy: -107.2455807153 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2848349 | 7.75075 | 62514.023 | 95.49 | | ^1A1 | 2 | 0.3518215 | 9.57355 | 77215.900 | 95.45 | | ^1A1 | 3 | 0.3641236 | 9.90831 | 79915.888 | 95.51 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2831141 | 7.70393 | 62136.370 | 98.38 | | ^3A1 | 2 | 0.3415982 | 9.29536 | 74972.133 | 98.68 | | ^3A1 | 3 | 0.3481680 | 9.47413 | 76414.052 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2868656 | 7.80601 | 62959.729 | 95.32 | | ^1B1 | 2 | 0.3517882 | 9.57264 | 77208.589 | 95.55 | | ^1B1 | 3 | 0.3668176 | 9.98161 | 80507.158 | 95.47 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2837325 | 7.72075 | 62272.092 | 98.48 | | ^3B1 | 2 | 0.3495174 | 9.51085 | 76710.209 | 98.46 | | ^3B1 | 3 | 0.3638002 | 9.89951 | 79844.914 | 98.50 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2868656 | 7.80601 | 62959.729 | 95.32 | | ^1B2 | 2 | 0.3517882 | 9.57264 | 77208.589 | 95.55 | | ^1B2 | 3 | 0.3668176 | 9.98161 | 80507.158 | 95.47 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2837325 | 7.72075 | 62272.092 | 98.48 | | ^3B2 | 2 | 0.3495174 | 9.51085 | 76710.209 | 98.46 | | ^3B2 | 3 | 0.3638002 | 9.89951 | 79844.914 | 98.50 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3518225 | 9.57358 | 77216.121 | 95.32 | | ^1A2 | 2 | 0.3531769 | 9.61043 | 77513.359 | 95.54 | | ^1A2 | 3 | 0.4245170 | 11.55170 | 93170.722 | 95.43 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3481679 | 9.47413 | 76414.013 | 98.59 | | ^3A2 | 2 | 0.3526801 | 9.59691 | 77404.336 | 98.51 | | ^3A2 | 3 | 0.4230779 | 11.51254 | 92854.872 | 98.49 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9607458642 2 ^1A1 -106.8937591829 3 ^1A1 -106.8814571348 1 ^3A1 -106.9624665789 2 ^3A1 -106.9039825392 3 ^3A1 -106.8974126729 1 ^1B1 -106.9587150819 2 ^1B1 -106.8937924950 3 ^1B1 -106.8787631086 1 ^3B1 -106.9618481861 2 ^3B1 -106.8960632807 3 ^3B1 -106.8817805151 1 ^1B2 -106.9587150819 2 ^1B2 -106.8937924950 3 ^1B2 -106.8787631086 1 ^3B2 -106.9618481861 2 ^3B2 -106.8960632807 3 ^3B2 -106.8817805151 1 ^1A2 -106.8937581802 2 ^1A2 -106.8924038614 3 ^1A2 -106.8210636678 1 ^3A2 -106.8974128509 2 ^3A2 -106.8929006090 3 ^3A2 -106.8225027836 Total SCF energy: -106.9482878223 Total RSTAR energy: -107.2455807153 Total CC3 energy: -107.2551872490 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2811265 | 7.64984 | 61700.132 | 91.78 | | ^1A1 | 2 | 0.3513635 | 9.56109 | 77115.377 | 92.64 | | ^1A1 | 3 | 0.3615822 | 9.83915 | 79358.121 | 91.97 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2797670 | 7.61285 | 61401.764 | 96.73 | | ^3A1 | 2 | 0.3428088 | 9.32830 | 75237.838 | 97.73 | | ^3A1 | 3 | 0.3484385 | 9.48149 | 76473.407 | 97.55 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2852754 | 7.76274 | 62610.706 | 92.10 | | ^1B1 | 2 | 0.3492695 | 9.50411 | 76655.791 | 92.04 | | ^1B1 | 3 | 0.3660710 | 9.96130 | 80343.296 | 92.35 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2830979 | 7.70349 | 62132.812 | 97.27 | | ^3B1 | 2 | 0.3475008 | 9.45598 | 76267.613 | 97.04 | | ^3B1 | 3 | 0.3634900 | 9.89107 | 79776.842 | 97.30 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2852754 | 7.76274 | 62610.706 | 92.10 | | ^1B2 | 2 | 0.3492695 | 9.50411 | 76655.791 | 92.04 | | ^1B2 | 3 | 0.3660710 | 9.96130 | 80343.296 | 92.35 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2830979 | 7.70349 | 62132.812 | 97.27 | | ^3B2 | 2 | 0.3475008 | 9.45598 | 76267.613 | 97.04 | | ^3B2 | 3 | 0.3634900 | 9.89107 | 79776.842 | 97.30 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3513654 | 9.56114 | 77115.789 | 92.38 | | ^1A2 | 2 | 0.3527541 | 9.59893 | 77420.569 | 92.57 | | ^1A2 | 3 | 0.4237043 | 11.52958 | 92992.346 | 92.20 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3484397 | 9.48153 | 76473.673 | 97.55 | | ^3A2 | 2 | 0.3524306 | 9.59012 | 77349.572 | 97.43 | | ^3A2 | 3 | 0.4225216 | 11.49740 | 92732.771 | 97.21 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9740607617 2 ^1A1 -106.9038237353 3 ^1A1 -106.8936050436 1 ^3A1 -106.9754202267 2 ^3A1 -106.9123784312 3 ^3A1 -106.9067487660 1 ^1B1 -106.9699118803 2 ^1B1 -106.9059177640 3 ^1B1 -106.8891162552 1 ^3B1 -106.9720893245 2 ^3B1 -106.9076864333 3 ^3B1 -106.8916972098 1 ^1B2 -106.9699118803 2 ^1B2 -106.9059177640 3 ^1B2 -106.8891162552 1 ^3B2 -106.9720893245 2 ^3B2 -106.9076864333 3 ^3B2 -106.8916972098 1 ^1A2 -106.9038218559 2 ^1A2 -106.9024331801 3 ^1A2 -106.8314829423 1 ^3A2 -106.9067475523 2 ^3A2 -106.9027566651 3 ^3A2 -106.8326656531 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 28066.138 34327.260 Date and time (Linux) : Thu Jan 23 07:13:03 2020 Host name : nazare082.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 7 hours 47 minutes 53 seconds Total wall time used in DALTON: 9 hours 32 minutes 10 seconds Date and time (Linux) : Thu Jan 23 07:13:03 2020 Host name : nazare082.cluster