************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 22:02:30 2020 Host name : nazare074.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 2.700 ******************************************************************* *********** 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 0.72818161 Isotope 1 3 : 0.00000000 0.00000000 -1.97181839 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 -1.9718183900 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7281816100 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 : 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 10.459787 0.000000 1.000000 0.000000 IC 10.459787 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 48316.38 MHz ( 1.611661 cm-1) @ Nuclear repulsion energy : 10.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 F s 71 32 F s 72 33 F s 73 34 F s 74 35 F s 75 36 F pz 78 37 F pz 81 38 F pz 84 39 F pz 87 40 F dxx 88 41 F dyy 91 42 F dzz 93 43 F dxx 94 44 F dyy 97 45 F dzz 99 46 F dxx 100 47 F dyy 103 48 F dzz 105 49 F fxxz 108 50 F fyyz 113 51 F fzzz 115 52 F fxxz 118 53 F fyyz 123 54 F fzzz 125 55 F g500 126 56 F g500 129 57 F g500 131 58 F g500 136 59 F g500 138 60 F g500 140 Symmetry B1 ( 2) 61 Li px 6 62 Li px 9 63 Li px 12 64 Li px 15 65 Li dxz 20 66 Li dxz 26 67 Li dxz 32 68 Li fxxx 36 69 Li fxyy 39 70 Li fxzz 41 71 Li fxxx 46 72 Li fxyy 49 73 Li fxzz 51 74 Li g500 58 75 Li g500 63 76 Li g500 65 77 F px 76 78 F px 79 79 F px 82 80 F px 85 81 F dxz 90 82 F dxz 96 83 F dxz 102 84 F fxxx 106 85 F fxyy 109 86 F fxzz 111 87 F fxxx 116 88 F fxyy 119 89 F fxzz 121 90 F g500 128 91 F g500 133 92 F g500 135 Symmetry B2 ( 3) 93 Li py 7 94 Li py 10 95 Li py 13 96 Li py 16 97 Li dyz 22 98 Li dyz 28 99 Li dyz 34 100 Li fxxy 37 101 Li fyyy 42 102 Li fyzz 44 103 Li fxxy 47 104 Li fyyy 52 105 Li fyzz 54 106 Li g500 60 107 Li g500 67 108 Li g500 69 109 F py 77 110 F py 80 111 F py 83 112 F py 86 113 F dyz 92 114 F dyz 98 115 F dyz 104 116 F fxxy 107 117 F fyyy 112 118 F fyzz 114 119 F fxxy 117 120 F fyyy 122 121 F fyzz 124 122 F g500 130 123 F g500 137 124 F g500 139 Symmetry A2 ( 4) 125 Li dxy 19 126 Li dxy 25 127 Li dxy 31 128 Li fxyz 40 129 Li fxyz 50 130 Li g500 57 131 Li g500 62 132 Li g500 64 133 F dxy 89 134 F dxy 95 135 F dxy 101 136 F fxyz 110 137 F fxyz 120 138 F g500 127 139 F g500 132 140 F g500 134 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.63817932 1.62208993 5.41070960 Time used in DERHAM is 0.11 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.11 seconds Total CPU time used in HERMIT: 4.39 seconds Total wall time used in HERMIT: 1.11 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383165 -2.517093 -1.590591 -0.711059 -0.181120 -0.106172 Huckel EWMO eigenvalues for symmetry : 2 -0.737351 -0.122649 Huckel EWMO eigenvalues for symmetry : 3 -0.737351 -0.122649 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 22:02:31 2020 Host name : nazare074.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 1.14 seconds WALL time used in FORMSUP is 0.57 seconds @ 1 -106.872044972 1.85D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.973747 @ MULPOP Li 0.90; F -0.90; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.961005512 8.64D-01 -8.90D-02 4 1 1 0 Virial theorem: -V/T = 2.012241 @ MULPOP Li 0.53; F -0.53; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.983945375 9.45D-02 -2.29D-02 4 1 1 0 Virial theorem: -V/T = 1.997832 @ MULPOP Li 0.53; F -0.53; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.984810855 2.02D-02 -8.65D-04 4 1 1 0 Virial theorem: -V/T = 1.998518 @ MULPOP Li 0.50; F -0.50; ----------------------------------------------------------------------------- @ 5 -106.984889406 4.09D-03 -7.86D-05 4 1 1 0 Virial theorem: -V/T = 1.998563 @ MULPOP Li 0.50; F -0.50; ----------------------------------------------------------------------------- @ 6 -106.984893866 9.86D-04 -4.46D-06 4 1 1 0 Virial theorem: -V/T = 1.998574 @ MULPOP Li 0.50; F -0.50; ----------------------------------------------------------------------------- @ 7 -106.984894122 1.83D-04 -2.56D-07 4 1 1 0 Virial theorem: -V/T = 1.998576 @ MULPOP Li 0.50; F -0.50; ----------------------------------------------------------------------------- @ 8 -106.984894127 3.09D-05 -5.01D-09 4 1 1 0 Virial theorem: -V/T = 1.998576 @ MULPOP Li 0.50; F -0.50; ----------------------------------------------------------------------------- @ 9 -106.984894127 3.57D-06 -1.16D-10 4 1 1 0 Virial theorem: -V/T = 1.998576 @ MULPOP Li 0.50; F -0.50; ----------------------------------------------------------------------------- @ 10 -106.984894127 8.40D-07 -1.55D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.984894127305 8.40D-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 -26.11714194 -2.41202157 -1.39338046 -0.51587533 -0.00426099 0.05046706 0.05602971 0.13586399 0.16877975 0.18496915 0.22418249 0.34906860 0.42595899 0.45987771 0.46871353 0.50790843 0.63177777 0.72804631 0.79614900 0.88826058 0.99890100 1.16347907 1.22146837 1.24702359 2 B1 -0.49130702 0.03275102 0.11060578 0.20026599 0.29724127 0.46176834 0.49057124 0.59161813 0.66219038 0.92896035 1.05363513 1.24902004 1.35537889 1.36241696 1.47195553 1.53636804 1.94727009 2.48319067 2.97610976 4.33786902 4.75682409 3 B2 -0.49130702 0.03275102 0.11060578 0.20026599 0.29724127 0.46176834 0.49057124 0.59161813 0.66219038 0.92896035 1.05363513 1.24902004 1.35537889 1.36241696 1.47195553 1.53636804 1.94727009 2.48319067 2.97610976 4.33786902 4.75682409 4 A2 0.16877975 0.45987771 0.50790843 0.99890100 1.22146837 1.24702359 1.33854531 1.98547606 2.22162361 4.84080765 5.80105076 12.11735312 12.12059003 15.21315906 15.53499817 31.79350114 E(LUMO) : -0.00426099 au (symmetry 1) - E(HOMO) : -0.49130702 au (symmetry 2) ------------------------------------------ gap : 0.48704603 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.328 0.861 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.984894127305 @ Nuclear repulsion: 10.000000000000 @ Electronic energy: -116.984894127305 @ Final gradient norm: 0.000000839683 Date and time (Linux) : Wed Jan 22 22:02:32 2020 Host name : nazare074.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 1.0023 -0.0624 -0.0230 0.0051 -0.0210 -0.0572 2 Li :s 0.0000 0.0190 0.0654 0.1618 0.1121 -0.0739 0.0339 3 Li :s 0.0001 0.0367 0.0802 0.2152 9.1678 -9.5385 -36.2605 4 Li :s 0.0002 -0.0109 0.0156 -0.1062 -16.3218 16.7556 64.6944 5 Li :s -0.0000 0.0006 -0.0004 0.0045 2.4489 -2.0752 -6.4892 6 Li :pz -0.0000 -0.0234 0.0384 0.0945 -0.0230 0.0037 -0.0343 7 Li :pz 0.0001 0.0232 0.0055 0.0748 -0.1323 -0.1301 0.0865 8 Li :pz -0.0000 0.0028 0.0027 -0.0228 -0.0295 0.9821 -0.8045 9 Li :pz 0.0000 -0.0007 -0.0004 0.0001 -0.4378 -1.3877 0.5361 10 Li :dxx 0.0000 -0.0010 -0.0034 -0.0085 -0.0298 -0.0269 0.0718 11 Li :dyy 0.0000 -0.0010 -0.0034 -0.0085 -0.0298 -0.0269 0.0718 12 Li :dzz -0.0001 -0.0049 0.0098 0.0190 0.0031 0.1429 0.0598 13 Li :dxx -0.0001 -0.0072 -0.0150 -0.0257 0.1477 0.1043 -0.3640 14 Li :dyy -0.0001 -0.0072 -0.0150 -0.0257 0.1477 0.1043 -0.3640 15 Li :dzz 0.0002 -0.0085 -0.0112 -0.0020 0.0013 -0.5091 -0.3401 16 Li :dxx -0.0000 0.0010 -0.0033 0.0139 1.7689 -1.9193 -7.0949 17 Li :dyy -0.0000 0.0010 -0.0033 0.0139 1.7689 -1.9193 -7.0949 18 Li :dzz -0.0000 0.0014 -0.0007 -0.0088 1.8367 -1.6702 -7.0480 21 Li :fzzz -0.0000 -0.0032 0.0073 0.0085 0.0030 0.0234 -0.0145 22 Li :fxxz -0.0000 -0.0023 0.0002 -0.0006 -0.0027 -0.0388 0.0152 23 Li :fyyz -0.0000 -0.0023 0.0002 -0.0006 -0.0027 -0.0388 0.0152 24 Li :fzzz 0.0000 -0.0021 0.0017 -0.0066 -0.0061 -0.0564 0.0271 25 Li :g500 0.0000 0.0003 0.0004 0.0008 -0.0069 -0.0117 0.0122 26 Li :g500 0.0000 0.0007 0.0008 0.0016 -0.0139 -0.0234 0.0243 27 Li :g500 -0.0000 0.0008 0.0009 -0.0007 -0.0039 0.0199 0.0260 28 Li :g500 0.0000 0.0003 0.0004 0.0008 -0.0069 -0.0117 0.0122 29 Li :g500 -0.0000 0.0008 0.0009 -0.0007 -0.0039 0.0199 0.0260 30 Li :g500 -0.0000 0.0001 0.0020 0.0008 0.0038 0.0371 0.0113 31 F :s 1.0018 -0.0008 -0.0084 0.0008 0.0007 0.0030 -0.0022 32 F :s 0.0072 0.0408 0.9380 -0.0596 -0.0202 0.0540 -0.0250 33 F :s 0.0002 -0.0011 0.0068 -0.0110 -0.0099 -0.0380 0.0277 34 F :s -0.0025 -0.0000 -0.0105 0.0043 -0.0217 -0.0549 0.0388 35 F :s -0.0038 0.0115 -0.0463 -0.0798 0.1012 0.2449 -0.2250 36 F :pz -0.0017 -0.0242 -0.0363 -0.9381 0.0120 0.0140 0.0178 37 F :pz 0.0009 0.0029 0.0027 -0.0028 -0.0087 -0.0533 0.0269 38 F :pz 0.0007 -0.0108 -0.0059 0.0589 0.0392 0.2328 -0.1190 39 F :pz 0.0005 -0.0001 0.0140 -0.0267 -0.0291 -0.0508 0.0517 46 F :dxx 0.0003 -0.0007 0.0056 -0.0068 -0.0105 -0.0379 0.0277 47 F :dyy 0.0003 -0.0007 0.0056 -0.0068 -0.0105 -0.0379 0.0277 48 F :dzz 0.0003 0.0024 0.0110 0.0013 -0.0100 -0.0413 0.0258 52 F :fxxz -0.0000 0.0012 0.0007 -0.0053 -0.0040 -0.0230 0.0115 53 F :fyyz -0.0000 0.0012 0.0007 -0.0053 -0.0040 -0.0230 0.0115 54 F :fzzz -0.0000 0.0006 -0.0005 -0.0074 -0.0040 -0.0232 0.0123 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0560 0.0000 0.0632 -0.0247 -0.0691 -0.0645 0.0000 2 Li :s -0.0886 0.0000 0.2857 -0.1183 -0.0171 0.1039 0.0000 3 Li :s -27.6907 0.0000 60.6363 3.3855 -49.0293 -43.7710 0.0000 4 Li :s 49.6049 -0.0000-103.5661 -2.3513 87.0616 80.6988 -0.0000 5 Li :s -3.7044 0.0000 6.6625 0.3558 -4.4017 -3.7640 0.0000 6 Li :pz 0.0013 0.0000 -0.0469 -0.0169 -0.0901 -0.0093 0.0000 7 Li :pz 1.0273 -0.0000 -0.0110 3.6013 1.4838 3.7565 -0.0000 8 Li :pz 1.6803 0.0000 1.0504 -2.2063 1.6357 -0.9097 0.0000 9 Li :pz -0.8915 -0.0000 -0.4293 0.7937 -0.5086 0.2634 -0.0000 10 Li :dxx 0.1575 -0.4062 -0.0110 0.2663 0.1057 -0.3849 -0.8475 11 Li :dyy 0.1575 0.4062 -0.0110 0.2663 0.1057 -0.3849 0.8475 12 Li :dzz -0.0082 -0.0000 -0.0639 -0.2127 -0.1498 0.7030 -0.0000 13 Li :dxx -0.8629 1.8237 0.0742 -1.4551 -0.8596 1.4674 3.9133 14 Li :dyy -0.8629 -1.8237 0.0742 -1.4551 -0.8596 1.4674 -3.9133 15 Li :dzz 0.7058 -0.0000 0.7858 2.0134 2.1225 -1.8182 -0.0000 16 Li :dxx -5.3494 -0.9069 12.1782 0.5967 -10.5188 -10.5057 -0.8294 17 Li :dyy -5.3494 0.9069 12.1782 0.5967 -10.5188 -10.5057 0.8294 18 Li :dzz -6.2710 0.0000 11.7587 -0.8016 -11.3040 -9.7097 0.0000 19 Li :fxxz -0.0445 -0.0143 -0.0150 -0.0742 -0.0825 -0.0435 0.0805 20 Li :fyyz -0.0445 0.0143 -0.0150 -0.0742 -0.0825 -0.0435 -0.0805 21 Li :fzzz 0.0507 -0.0000 0.0484 0.0038 0.1052 0.0501 -0.0000 22 Li :fxxz -0.1912 0.0433 -0.1256 -0.2237 -0.3733 -0.4262 -0.2965 23 Li :fyyz -0.1912 -0.0433 -0.1256 -0.2237 -0.3733 -0.4262 0.2965 24 Li :fzzz -0.1486 0.0000 -0.1115 0.0645 -0.3193 0.1792 0.0000 25 Li :g500 0.0464 -0.1388 0.0154 0.0885 0.0332 -0.1467 -0.2957 26 Li :g500 0.0929 0.0000 0.0307 0.1771 0.0664 -0.2935 0.0000 27 Li :g500 -0.0108 -0.1388 -0.0195 -0.0199 -0.1220 0.0346 -0.2899 28 Li :g500 0.0464 0.1388 0.0154 0.0885 0.0332 -0.1467 0.2957 29 Li :g500 -0.0108 0.1388 -0.0195 -0.0199 -0.1220 0.0346 0.2899 30 Li :g500 -0.0375 -0.0000 -0.0200 -0.0795 -0.1186 0.2388 -0.0000 31 F :s -0.0008 0.0000 0.0028 -0.0169 0.0001 -0.0240 0.0000 32 F :s -0.0690 0.0000 -0.0039 0.0571 0.1215 -0.1521 0.0000 33 F :s 0.0060 0.0000 -0.0377 0.2378 0.0158 0.2971 0.0000 34 F :s 0.1409 0.0000 -0.0038 0.6240 0.2715 0.6693 -0.0000 35 F :s -1.4042 0.0000 -0.3270 -4.6547 -2.4845 -6.1929 0.0000 36 F :pz 0.0457 -0.0000 0.0614 0.0961 -0.0662 0.0474 -0.0000 37 F :pz -0.0803 0.0000 -0.0767 0.0939 -0.1477 -0.0118 0.0000 38 F :pz 0.3258 -0.0000 0.3262 -0.4448 0.6097 0.0409 -0.0000 39 F :pz 0.3938 -0.0000 0.1133 1.2454 0.7053 1.2422 -0.0000 43 F :dxx 0.0018 -0.0002 -0.0022 0.0186 0.0027 0.0218 -0.0001 44 F :dyy 0.0018 0.0002 -0.0022 0.0186 0.0027 0.0218 0.0001 45 F :dzz -0.0019 0.0000 -0.0038 0.0152 -0.0021 0.0224 0.0000 46 F :dxx 0.0404 -0.0015 -0.0241 0.2844 0.0714 0.3255 0.0027 47 F :dyy 0.0404 0.0015 -0.0241 0.2844 0.0714 0.3255 -0.0027 48 F :dzz -0.0039 0.0000 -0.0404 0.2462 -0.0028 0.3268 -0.0000 52 F :fxxz -0.0303 -0.0003 -0.0313 0.0466 -0.0556 -0.0052 0.0020 53 F :fyyz -0.0303 0.0003 -0.0313 0.0466 -0.0556 -0.0052 -0.0020 54 F :fzzz -0.0288 0.0000 -0.0312 0.0488 -0.0547 -0.0036 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.0366 -0.0090 0.0555 0.0098 0.0980 0.0146 -0.0000 2 Li :px -0.0511 -0.1653 -0.3626 -0.2414 1.6236 0.1006 0.0000 3 Li :px -0.0299 0.5893 2.1447 1.0721 -2.5933 -0.1601 -0.0000 4 Li :px 0.0039 -1.3071 -1.2565 -0.4211 0.8797 0.0491 -0.0000 5 Li :dxz -0.0238 0.1036 -0.2069 0.8836 0.3743 -1.1509 -0.0000 6 Li :dxz 0.0059 -0.4415 0.8942 -3.9475 -1.8518 5.3040 0.0000 7 Li :dxz -0.0293 0.2263 -0.5836 1.7829 0.5118 -1.2420 -0.0000 8 Li :fxxx 0.0013 0.0097 0.0308 0.0059 -0.0769 -0.0616 -0.0822 9 Li :fxyy 0.0013 0.0097 0.0308 0.0059 -0.0769 -0.0616 0.2467 10 Li :fxzz -0.0076 0.0132 0.0304 0.0695 -0.0737 0.1882 -0.0000 11 Li :fxxx 0.0011 -0.0256 -0.0702 -0.0202 0.2048 0.1758 0.2632 12 Li :fxyy 0.0011 -0.0256 -0.0702 -0.0202 0.2048 0.1758 -0.7896 13 Li :fxzz -0.0023 -0.0269 -0.0640 -0.1660 0.1805 -0.7387 -0.0000 14 Li :g500 -0.0003 0.0342 -0.0692 0.2987 0.1350 -0.4143 -0.0070 15 Li :g500 -0.0003 0.0342 -0.0692 0.2987 0.1350 -0.4143 0.0209 16 Li :g500 -0.0027 0.0352 -0.0685 0.3032 0.1340 -0.4180 -0.0000 17 F :px -0.9149 0.0565 -0.0974 -0.1712 -0.1373 -0.0393 0.0000 18 F :px 0.0068 0.0046 0.0028 0.0157 -0.0149 0.0895 -0.0000 19 F :px 0.0070 -0.0201 -0.0119 -0.0472 0.0692 -0.3686 0.0000 20 F :px -0.0458 0.0134 -0.0187 -0.0311 -0.0774 0.4409 -0.0000 23 F :dxz 0.0110 0.0036 0.0013 0.0295 -0.0151 0.0284 0.0000 27 F :fxxx -0.0013 0.0019 0.0012 0.0033 -0.0075 0.0378 0.0004 28 F :fxyy -0.0013 0.0019 0.0012 0.0033 -0.0075 0.0378 -0.0012 29 F :fxzz -0.0034 0.0023 0.0007 0.0034 -0.0062 0.0267 -0.0000 Orbital 8 9 10 11 1 Li :px 0.0299 0.3366 0.0103 0.0748 2 Li :px 0.8807 -0.0379 -1.6585 -0.7465 3 Li :px -0.4670 2.3124 0.0889 0.0677 4 Li :px 0.1179 -0.6261 -0.0145 -0.0083 5 Li :dxz -1.8128 -0.2409 -1.2724 2.6482 6 Li :dxz 8.3886 0.9426 3.1325 -10.8190 7 Li :dxz -1.1941 -0.0912 -0.8773 1.0429 8 Li :fxxx 0.0450 0.1739 0.0525 0.0741 9 Li :fxyy 0.0450 0.1739 0.0525 0.0741 10 Li :fxzz -0.2768 0.1919 -0.1789 -0.4036 11 Li :fxxx -0.1418 -0.4975 0.1327 0.0056 12 Li :fxyy -0.1418 -0.4975 0.1327 0.0056 13 Li :fxzz 0.9787 -0.4143 -0.6486 -0.1982 14 Li :g500 -0.6024 -0.0813 -0.4143 0.9395 15 Li :g500 -0.6024 -0.0813 -0.4143 0.9395 16 Li :g500 -0.6032 -0.0699 -0.5020 0.9111 17 F :px -0.3091 -0.0499 -0.2430 -0.3309 18 F :px -0.3049 0.0007 0.6983 0.5602 19 F :px 1.2905 0.0027 -3.1499 -2.5226 20 F :px -1.5628 -0.1928 3.9208 2.4807 22 F :dxz -0.0072 -0.0019 -0.0034 -0.0145 23 F :dxz -0.0518 0.0175 -0.1335 -0.1422 24 F :fxxx -0.0037 -0.0003 0.0129 0.0104 25 F :fxyy -0.0037 -0.0003 0.0129 0.0104 26 F :fxzz -0.0046 0.0001 0.0127 0.0075 27 F :fxxx -0.1284 -0.0012 0.3189 0.2494 28 F :fxyy -0.1284 -0.0012 0.3189 0.2494 29 F :fxzz -0.1254 -0.0001 0.3196 0.2676 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.0366 -0.0090 0.0555 0.0098 0.0980 0.0146 0.0000 2 Li :py -0.0511 -0.1653 -0.3626 -0.2414 1.6236 0.1006 -0.0000 3 Li :py -0.0299 0.5893 2.1447 1.0721 -2.5933 -0.1601 -0.0000 4 Li :py 0.0039 -1.3071 -1.2565 -0.4211 0.8797 0.0491 -0.0000 5 Li :dyz -0.0238 0.1036 -0.2069 0.8836 0.3743 -1.1509 -0.0000 6 Li :dyz 0.0059 -0.4415 0.8942 -3.9475 -1.8518 5.3040 0.0000 7 Li :dyz -0.0293 0.2263 -0.5836 1.7829 0.5118 -1.2420 0.0000 8 Li :fxxy 0.0013 0.0097 0.0308 0.0059 -0.0769 -0.0616 0.2467 9 Li :fyyy 0.0013 0.0097 0.0308 0.0059 -0.0769 -0.0616 -0.0822 10 Li :fyzz -0.0076 0.0132 0.0304 0.0695 -0.0737 0.1882 0.0000 11 Li :fxxy 0.0011 -0.0256 -0.0702 -0.0202 0.2048 0.1758 -0.7896 12 Li :fyyy 0.0011 -0.0256 -0.0702 -0.0202 0.2048 0.1758 0.2632 13 Li :fyzz -0.0023 -0.0269 -0.0640 -0.1660 0.1805 -0.7387 0.0000 14 Li :g500 -0.0003 0.0342 -0.0692 0.2987 0.1350 -0.4143 0.0209 15 Li :g500 -0.0003 0.0342 -0.0692 0.2987 0.1350 -0.4143 -0.0070 16 Li :g500 -0.0027 0.0352 -0.0685 0.3032 0.1340 -0.4180 0.0000 17 F :py -0.9149 0.0565 -0.0974 -0.1712 -0.1373 -0.0393 0.0000 18 F :py 0.0068 0.0046 0.0028 0.0157 -0.0149 0.0895 -0.0000 19 F :py 0.0070 -0.0201 -0.0119 -0.0472 0.0692 -0.3686 0.0000 20 F :py -0.0458 0.0134 -0.0187 -0.0311 -0.0774 0.4409 -0.0000 23 F :dyz 0.0110 0.0036 0.0013 0.0295 -0.0151 0.0284 0.0000 27 F :fxxy -0.0013 0.0019 0.0012 0.0033 -0.0075 0.0378 -0.0012 28 F :fyyy -0.0013 0.0019 0.0012 0.0033 -0.0075 0.0378 0.0004 29 F :fyzz -0.0034 0.0023 0.0007 0.0034 -0.0062 0.0267 -0.0000 Orbital 8 9 10 11 1 Li :py 0.0299 0.3366 0.0103 0.0748 2 Li :py 0.8807 -0.0379 -1.6585 -0.7465 3 Li :py -0.4670 2.3124 0.0889 0.0677 4 Li :py 0.1179 -0.6261 -0.0145 -0.0083 5 Li :dyz -1.8128 -0.2409 -1.2724 2.6482 6 Li :dyz 8.3886 0.9426 3.1325 -10.8190 7 Li :dyz -1.1941 -0.0912 -0.8773 1.0429 8 Li :fxxy 0.0450 0.1739 0.0525 0.0741 9 Li :fyyy 0.0450 0.1739 0.0525 0.0741 10 Li :fyzz -0.2768 0.1919 -0.1789 -0.4036 11 Li :fxxy -0.1418 -0.4975 0.1327 0.0056 12 Li :fyyy -0.1418 -0.4975 0.1327 0.0056 13 Li :fyzz 0.9787 -0.4143 -0.6486 -0.1982 14 Li :g500 -0.6024 -0.0813 -0.4143 0.9395 15 Li :g500 -0.6024 -0.0813 -0.4143 0.9395 16 Li :g500 -0.6032 -0.0699 -0.5020 0.9111 17 F :py -0.3091 -0.0499 -0.2430 -0.3309 18 F :py -0.3049 0.0007 0.6983 0.5602 19 F :py 1.2905 0.0027 -3.1499 -2.5226 20 F :py -1.5628 -0.1928 3.9208 2.4807 22 F :dyz -0.0072 -0.0019 -0.0034 -0.0145 23 F :dyz -0.0518 0.0175 -0.1335 -0.1422 24 F :fxxy -0.0037 -0.0003 0.0129 0.0104 25 F :fyyy -0.0037 -0.0003 0.0129 0.0104 26 F :fyzz -0.0046 0.0001 0.0127 0.0075 27 F :fxxy -0.1284 -0.0012 0.3189 0.2494 28 F :fyyy -0.1284 -0.0012 0.3189 0.2494 29 F :fyzz -0.1254 -0.0001 0.3196 0.2676 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.8124 1.6950 0.8085 -3.0884 0.1016 -0.0000 0.2070 2 Li :dxy -3.6473 -7.8266 -3.8009 11.5220 -0.4278 0.0000 -0.7519 3 Li :dxy 1.8139 1.6588 0.7395 -1.4417 0.0511 -0.0000 0.0806 4 Li :fxyz 0.0287 -0.1611 0.3695 0.1308 0.0692 -0.0000 1.5615 5 Li :fxyz -0.0867 0.5930 -1.1367 -0.0682 -0.0946 0.0000 -1.0286 6 Li :g500 0.2775 0.5913 0.2799 -1.0739 0.1518 -0.2887 0.0687 7 Li :g500 0.2775 0.5913 0.2799 -1.0739 0.1518 0.2887 0.0687 8 Li :g500 0.2775 0.5799 0.3122 -1.0972 -0.6315 -0.0000 0.0864 10 F :dxy 0.0004 0.0001 -0.0072 -0.0018 0.0035 0.0000 0.0104 11 F :dxy 0.0031 -0.0054 -0.0224 -0.0050 0.0690 -0.0000 0.0750 13 F :fxyz 0.0006 -0.0040 0.0118 0.0023 -0.0374 -0.0000 0.0204 Orbital 8 9 10 1 Li :dxy 0.8197 -0.2153 0.1837 2 Li :dxy -9.8947 0.2565 -0.0781 3 Li :dxy 0.9545 -0.0090 0.0142 4 Li :fxyz 0.0263 -0.6664 0.3305 5 Li :fxyz 0.0008 0.0992 -0.1978 6 Li :g500 1.0914 0.0197 -0.0118 7 Li :g500 1.0914 0.0197 -0.0118 8 Li :g500 1.1134 -0.4531 0.0751 9 F :dxy 0.0004 -0.0008 -0.0361 10 F :dxy -0.0057 0.1417 -0.0295 11 F :dxy -0.0573 1.3886 -0.0269 12 F :fxyz -0.0001 0.0004 -0.0921 13 F :fxyz 0.0063 0.0086 1.0516 14 F :g500 0.0012 -0.0299 -0.0243 15 F :g500 0.0012 -0.0299 -0.0243 16 F :g500 0.0013 -0.0290 -0.0260 Total CPU time used in SIRIUS : 2.42 seconds Total wall time used in SIRIUS : 0.89 seconds Date and time (Linux) : Wed Jan 22 22:02:32 2020 Host name : nazare074.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 -26.1171 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4120 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 : -107.2895356944187029 Iter. 1: Coupled cluster CC2 energy : -107.2893959460150342 Iter. 2: Coupled cluster CC2 energy : -107.2923917826214506 Iter. 3: Coupled cluster CC2 energy : -107.2934006531933306 Iter. 4: Coupled cluster CC2 energy : -107.2932731418324437 Iter. 5: Coupled cluster CC2 energy : -107.2932600463836366 Iter. 6: Coupled cluster CC2 energy : -107.2932848877081113 Iter. 7: Coupled cluster CC2 energy : -107.2932880682996739 Iter. 8: Coupled cluster CC2 energy : -107.2932863295138759 Iter. 9: Coupled cluster CC2 energy : -107.2932862932265436 Iter. 10: Coupled cluster CC2 energy : -107.2932861821287389 Iter. 11: Coupled cluster CC2 energy : -107.2932861500637358 Iter. 12: Coupled cluster CC2 energy : -107.2932861691799502 Iter. 13: Coupled cluster CC2 energy : -107.2932861728887701 CC2 energy converged to within 0.10D-07 is -107.293286172889 Final 2-norm of the CC vector function: 5.89504427D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9848941273 Total MP2 energy: -107.2895356944 Total CC2 energy: -107.2932861729 +--------------------------------------------+ ! 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.113 Start vector guessed from diagonal ... selected element no.144 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2353715869 6.4047866840 2 0.2953252880 8.0362098780 3 0.3013833884 8.2010591759 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.057914585960262 @@ 1 2 -106.997960884912189 @@ 1 3 -106.991902784501335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1842 % Double Excitation Contribution : 7.8158 % ||T1||/||T2|| : 3.4343 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 | | 0.813180 | | 1 1 | 2 2 | 58 | | -0.227552 | | 1 1 | 3 2 | 59 | | 0.391292 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.064683 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.063979 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.064683 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.063979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.192025 Printed all double excitations greater than 0.055913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5188 % Double Excitation Contribution : 7.4812 % ||T1||/||T2|| : 3.5167 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 | | -0.572635 | | 2 2 | 2 1 | 114 | | 0.324953 | | 3 3 | 1 1 | 144 | | 0.572635 | | 3 3 | 2 1 | 145 | | -0.324953 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.055532 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.057887 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.055532 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.057887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.192373 Printed all double excitations greater than 0.054704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4967 % Double Excitation Contribution : 8.5033 % ||T1||/||T2|| : 3.2803 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 | | 0.600562 | | 2 2 | 2 1 | 114 | | -0.287535 | | 3 3 | 1 1 | 144 | | 0.600562 | | 3 3 | 2 1 | 145 | | -0.287535 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.059646 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.059646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.191308 Printed all double excitations greater than 0.058321 -------------------------- 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.113 Start vector guessed from diagonal ... selected element no.144 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2345331252 6.3819709807 2 0.2902537249 7.8982056255 3 0.2938882136 7.9971050944 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.058753047653767 @@ 1 2 -107.003032448029217 @@ 1 3 -106.999397959313356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8572 % Double Excitation Contribution (+/-): 1.1466 % / 1.9962 % ||T1||/||T2|| : 5.5515 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 | | 0.827891 | | 1 1 | 2 2 | 58 | | -0.237456 | | 1 1 | 3 2 | 59 | | 0.401034 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 1 | 63 1 | (+) 1954 | -0.007231 | | 1 1 1 1 | 13 1 2 1 | 69 1 | (+) 2347 | 0.008161 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.009200 | | 1 1 1 1 | 24 1 2 1 | 80 1 | (+) 3161 | -0.009336 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.009293 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.008738 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.012079 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.009554 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.013234 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.008434 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.009032 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.012013 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.020107 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.014572 | | 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.007581 | | 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | 0.025319 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.015696 | | 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.013198 | | 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | -0.008170 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.020818 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.025094 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.011044 | | 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.012843 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.008752 | | 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.011185 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.007160 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.010189 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.011711 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.015738 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.017951 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.023037 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.026306 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.029973 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.032874 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.022607 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.025205 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.029631 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.032542 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.013408 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.014295 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.016914 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.017857 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.008390 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.008625 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.011480 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.012965 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.008275 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.007949 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.007870 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.008898 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | -0.007587 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.008860 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.008016 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.009003 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.008035 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.010480 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.012463 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.013100 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.014471 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.011129 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.012775 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.013620 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.014978 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.008102 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.008505 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.015738 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.017951 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.023037 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.026306 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.029973 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.032874 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.022607 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.025205 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.029631 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.032542 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.013408 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.014295 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.016914 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.017857 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.008390 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.008625 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.011480 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.012965 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.008275 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.007949 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.007870 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.008898 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | -0.007587 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.008860 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.008016 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.009003 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.008035 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.010480 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.012463 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.013100 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.014471 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.011129 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.012775 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.013620 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.014978 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.008102 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.008505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.196832 Printed all double excitations greater than 0.007091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4760 % Double Excitation Contribution (+/-): 1.0053 % / 1.5187 % ||T1||/||T2|| : 6.2145 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 | | 0.562777 | | 2 2 | 2 1 | 114 | | -0.348922 | | 3 3 | 1 1 | 144 | | 0.562777 | | 3 3 | 2 1 | 145 | | -0.348922 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.006713 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007211 | | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.006559 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (+) 6352 | 0.007222 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | -0.007823 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.007180 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.007269 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.011160 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.011863 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.007908 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.008257 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.014175 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.015004 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.007586 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.008006 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.007974 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.008627 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.006587 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.006777 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.010825 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.011448 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006622 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006951 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.013298 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.013979 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007612 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007990 | | 2 1 2 1 | 1 29 1 2 | 113 85 | (+) 6413 | -0.006824 | | 2 1 2 1 | 1 29 1 2 | 113 85 | (-) 6413 | 0.007263 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | -0.006713 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.007211 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.006559 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (+) 10320 | 0.007222 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.007823 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.007180 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.007269 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.011160 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.011863 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.007908 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.008257 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.014175 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.015004 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.007586 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.008006 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.007974 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.008627 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.006587 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.006777 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.010825 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.011448 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006622 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006951 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.013298 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.013979 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007612 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007990 | | 3 1 3 1 | 1 29 1 2 | 144 85 | (+) 10381 | -0.006824 | | 3 1 3 1 | 1 29 1 2 | 144 85 | (-) 10381 | 0.007263 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.012030 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.023356 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.016374 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024370 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.012303 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.013744 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006750 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008443 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.007060 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.010388 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.008284 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.013964 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.006378 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008355 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.022234 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.021643 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.010433 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.022603 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.020282 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.015689 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.014133 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.019518 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021234 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.009661 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.010668 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.010623 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.011944 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | -0.006879 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.007652 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.021643 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.010433 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.017990 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.013657 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.008995 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.011272 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.007128 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.010905 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.012070 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.007231 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.022603 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.020282 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.013657 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.008995 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.008182 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.015689 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.014133 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.011272 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.007128 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.019518 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.021234 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.010905 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.012070 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.009661 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.010668 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.010623 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.011944 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007231 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | -0.006879 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.007652 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.012030 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.023356 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.016374 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.024370 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.012303 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.013744 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006750 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008443 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.007060 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.010388 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.008284 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.013964 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.006378 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.008355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.197460 Printed all double excitations greater than 0.006355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3246 % Double Excitation Contribution (+/-): 0.7896 % / 1.8858 % ||T1||/||T2|| : 6.0314 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 | | 0.578831 | | 2 2 | 2 1 | 114 | | -0.338679 | | 3 3 | 1 1 | 144 | | -0.578831 | | 3 3 | 2 1 | 145 | | 0.338679 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.006916 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007477 | | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.006799 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (+) 6352 | 0.007457 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | -0.008077 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.007240 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.007708 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.011420 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.012513 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.008066 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.008599 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.014549 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.015611 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.007280 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.007928 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.008258 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.008949 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.006746 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.007021 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.011147 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.011852 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006842 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.013719 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.014450 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007406 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007808 | | 2 1 2 1 | 1 29 1 2 | 113 85 | (+) 6413 | -0.007056 | | 2 1 2 1 | 1 29 1 2 | 113 85 | (-) 6413 | 0.007484 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | 0.006916 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.007477 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.006799 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (+) 10320 | -0.007457 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | 0.008077 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.007240 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.007708 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.011420 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.012513 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.008066 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.008599 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.014549 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.015611 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.007280 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.007928 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.008258 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.008949 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | -0.006746 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | 0.007021 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.011147 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.011852 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.006842 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.013719 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.014450 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.007406 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.007808 | | 3 1 3 1 | 1 29 1 2 | 144 85 | (+) 10381 | 0.007056 | | 3 1 3 1 | 1 29 1 2 | 144 85 | (-) 10381 | -0.007484 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.012878 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.024586 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.017153 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.025284 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.012722 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.014193 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006960 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008696 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.007276 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.010523 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.008328 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.013799 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008183 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.025074 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.010415 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.024113 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.019946 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.025198 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.013784 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.017520 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.020665 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021724 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.010213 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.010811 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.011485 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.011872 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | -0.007559 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.007480 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.010415 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.024113 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.019473 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.008524 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.014420 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.006788 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.012079 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.011276 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.011467 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.006655 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.019946 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.025198 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.008524 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.014420 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.008289 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.013784 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.017520 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.006788 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.012079 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.020665 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021724 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.011276 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011467 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.010213 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.010811 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.011485 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.011872 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006655 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | 0.007559 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.007480 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.012878 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.024586 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.017153 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.025284 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.012722 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.014193 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.006960 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008696 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.007276 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.010523 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.008328 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.013799 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.197306 Printed all double excitations greater than 0.006543 ******************************************************************************* -------------------------- 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. 65 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2303930114 6.2693127530 2 0.3014479879 8.2028170189 3 0.3096505936 8.4260212726 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.062893161470683 @@ 2 2 -106.991838184958269 @@ 2 3 -106.983635579315845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1635 % Double Excitation Contribution : 7.8365 % ||T1||/||T2|| : 3.4294 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 | | 0.812511 | | 1 2 | 2 1 | 64 | | -0.233152 | | 1 2 | 3 1 | 65 | | 0.386651 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.061361 | | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.073523 | | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.057724 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.069589 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.063421 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.060999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.192004 Printed all double excitations greater than 0.055988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2324 % Double Excitation Contribution : 7.7676 % ||T1||/||T2|| : 3.4459 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 | | -0.810425 | | 2 1 | 2 2 | 33 | | 0.457371 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.068074 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.065085 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.066717 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.064507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.192075 Printed all double excitations greater than 0.055741 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3108 % Double Excitation Contribution : 7.6892 % ||T1||/||T2|| : 3.4649 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 | | 0.817921 | | 1 2 | 3 1 | 65 | | 0.232764 | | 1 2 | 4 1 | 66 | | -0.310190 | | 1 2 | 7 1 | 69 | | 0.234326 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.078953 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | 0.071666 | | 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | 0.066792 | | 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | 0.062301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.192157 Printed all double excitations greater than 0.055459 ******************************************************************************* -------------------------- 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. 65 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2298130675 6.2535316754 2 0.3004514562 8.1757000112 3 0.3077052365 8.3730854133 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.063473105417600 @@ 2 2 -106.992834716685294 @@ 2 3 -106.985580936407516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1662 % Double Excitation Contribution (+/-): 0.8956 % / 1.9381 % ||T1||/||T2|| : 5.8557 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 | | 0.827705 | | 1 2 | 2 1 | 64 | | -0.248993 | | 1 2 | 3 1 | 65 | | 0.394299 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.036515 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.035245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.197146 Printed all double excitations greater than 0.033667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9753 % Double Excitation Contribution (+/-): 1.0607 % / 1.9640 % ||T1||/||T2|| : 5.6622 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 | | -0.822428 | | 2 1 | 2 2 | 33 | | 0.475890 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (+) 5401 | -0.007375 | | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.009374 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.007065 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008657 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | 0.008229 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.012193 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.009056 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.009285 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | -0.009253 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.013155 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.017080 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.015188 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.025238 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.029225 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.033979 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.020103 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.023464 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.030463 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.032890 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.014524 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.015132 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.016997 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.017603 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.008363 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.008404 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.011528 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.012690 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | 0.008607 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.008092 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | -0.007813 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.008671 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | 0.016566 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.018075 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023435 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.025469 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.031129 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.033779 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.021636 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.023364 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.029848 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.032679 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.014396 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.015155 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.016589 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.017575 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008148 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.008407 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.011155 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.012648 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.008468 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.008100 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | -0.007617 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.008674 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.010025 | | 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.007849 | | 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.013315 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.008291 | | 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.007417 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.011397 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.013601 | | 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.007111 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.007732 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.013601 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.012630 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.016957 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.009840 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.014087 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.016607 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.017509 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.007043 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009788 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009769 | | 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.008369 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.009207 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.013149 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.021051 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.014065 | | 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | -0.007127 | | 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | 0.026252 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.015909 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.012063 | | 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.009224 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.020138 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.025187 | | 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | -0.010063 | | 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007215 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007163 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.008329 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.009260 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.012609 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.013916 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.015507 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.016964 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.012671 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.013727 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.015832 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.017319 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.007148 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009171 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.009687 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007127 | | 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.012462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.196952 Printed all double excitations greater than 0.006957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1631 % Double Excitation Contribution (+/-): 0.9003 % / 1.9366 % ||T1||/||T2|| : 5.8523 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 | | 0.213259 | | 1 2 | 2 1 | 64 | | 0.821268 | | 1 2 | 3 1 | 65 | | 0.226906 | | 1 2 | 4 1 | 66 | | -0.332116 | | 1 2 | 7 1 | 69 | | 0.261128 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.036850 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.035138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197143 Printed all double excitations greater than 0.033686 ******************************************************************************* -------------------------- 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. 81 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2303930114 6.2693127530 2 0.3014479879 8.2028170189 3 0.3096505936 8.4260212726 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.062893161470697 @@ 3 2 -106.991838184958269 @@ 3 3 -106.983635579315845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1635 % Double Excitation Contribution : 7.8365 % ||T1||/||T2|| : 3.4294 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 | | 0.812511 | | 1 3 | 2 1 | 80 | | -0.233152 | | 1 3 | 3 1 | 81 | | 0.386651 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.063421 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.060999 | | 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.061361 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.073523 | | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.057724 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.069589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.192004 Printed all double excitations greater than 0.055988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2324 % Double Excitation Contribution : 7.7676 % ||T1||/||T2|| : 3.4459 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 | | -0.810425 | | 3 1 | 2 2 | 33 | | 0.457371 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.066717 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.064507 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.068074 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.065085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.192075 Printed all double excitations greater than 0.055741 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3108 % Double Excitation Contribution : 7.6892 % ||T1||/||T2|| : 3.4649 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 | | 0.817921 | | 1 3 | 3 1 | 81 | | 0.232764 | | 1 3 | 4 1 | 82 | | -0.310190 | | 1 3 | 7 1 | 85 | | 0.234326 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | 0.066792 | | 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | 0.062301 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.078953 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | 0.071666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.192157 Printed all double excitations greater than 0.055459 ******************************************************************************* -------------------------- 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. 81 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2298130675 6.2535316754 2 0.3004514562 8.1757000112 3 0.3077052365 8.3730854133 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.063473105417614 @@ 3 2 -106.992834716685309 @@ 3 3 -106.985580936407544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1662 % Double Excitation Contribution (+/-): 0.8956 % / 1.9381 % ||T1||/||T2|| : 5.8557 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 | | 0.827705 | | 1 3 | 2 1 | 80 | | -0.248993 | | 1 3 | 3 1 | 81 | | 0.394299 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.036515 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.035245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.197146 Printed all double excitations greater than 0.033667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9753 % Double Excitation Contribution (+/-): 1.0607 % / 1.9640 % ||T1||/||T2|| : 5.6622 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 | | -0.822428 | | 3 1 | 2 2 | 33 | | 0.475890 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (+) 5401 | -0.007375 | | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.009374 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (+) 5402 | -0.007065 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008657 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | 0.008229 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.012193 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.009056 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.009285 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | -0.009253 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.013155 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.018075 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.025469 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.033779 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.023364 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.032679 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.015155 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.017575 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.008407 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.012648 | | 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.008100 | | 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.008674 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.017080 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.015188 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.025238 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.029225 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.033979 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.020103 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.023464 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.030463 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.032890 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.014524 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.015132 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.016997 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.017603 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.008363 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.008404 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.011528 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.012690 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.008607 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.008092 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | -0.007813 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.008671 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.010025 | | 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.007849 | | 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.013315 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.008291 | | 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.007417 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.011397 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.013601 | | 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.007111 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.009260 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.013916 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.016964 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.013727 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.017319 | | 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.007148 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009687 | | 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.008369 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007127 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.009207 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.013149 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.021051 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.014065 | | 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | -0.007127 | | 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | 0.026252 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.015909 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.012063 | | 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.009224 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.020138 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.025187 | | 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | -0.010063 | | 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.012462 | | 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007215 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.007732 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.013601 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.012630 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.016957 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.009840 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.014087 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.016607 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.017509 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.007043 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009788 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.009769 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007163 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.029848 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.014396 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.016589 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.008148 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.011155 | | 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | -0.008468 | | 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | 0.007617 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.008329 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.012609 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.015507 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.012671 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.015832 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009171 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | -0.016566 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023435 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.031129 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.021636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.196952 Printed all double excitations greater than 0.006957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1631 % Double Excitation Contribution (+/-): 0.9003 % / 1.9366 % ||T1||/||T2|| : 5.8523 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 | | 0.213259 | | 1 3 | 2 1 | 80 | | 0.821268 | | 1 3 | 3 1 | 81 | | 0.226906 | | 1 3 | 4 1 | 82 | | -0.332116 | | 1 3 | 7 1 | 85 | | 0.261128 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.036850 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.035138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197143 Printed all double excitations greater than 0.033686 ******************************************************************************* -------------------------- 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. 33 Start vector guessed from diagonal ... selected element no. 64 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 0.2953254775 8.0362150340 2 0.2965372658 8.0691894728 3 0.3616794679 9.8417989613 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.997960695433093 @@ 4 2 -106.996748907068863 @@ 4 3 -106.931606705010608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2337 % Double Excitation Contribution : 7.7663 % ||T1||/||T2|| : 3.4462 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 | | 0.571743 | | 2 3 | 2 1 | 65 | | -0.324445 | | 3 2 | 1 1 | 33 | | 0.571764 | | 3 2 | 2 1 | 34 | | -0.324457 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.012109 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.011631 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.028612 | | 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | -0.014814 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.017158 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023181 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.026777 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.021679 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.014802 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.013458 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.015987 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.030414 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.041168 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.053296 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.037146 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.049393 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.024923 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.027494 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013431 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016621 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.014163 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.025737 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.011723 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.014892 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.015797 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.021476 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.023740 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.019989 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | -0.011340 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.015279 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.024816 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.017036 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.030938 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.017734 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.013895 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012716 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.023468 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.027359 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.036765 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.047224 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.032701 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.043691 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.021589 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.023994 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.011663 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.015230 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.012522 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.011191 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.015256 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.013170 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.015021 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.022841 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.013096 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.011339 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.015279 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.024815 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.017036 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.030938 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.030413 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.041166 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.053293 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.037145 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.049392 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.024922 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027493 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013430 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016620 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.014162 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.011191 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.015256 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.013169 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.015021 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023180 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.026776 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.021678 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.025736 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.011723 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014891 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.017734 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.013895 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012716 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.023467 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.028611 | | 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | -0.014813 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.015797 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.012109 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.011631 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.014801 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.013457 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.015986 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.027358 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.036763 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.047222 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.032700 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.043690 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.021588 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.023993 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.011662 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.015229 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.012521 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.021475 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.023739 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.019988 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.022840 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013096 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.017159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.192077 Printed all double excitations greater than 0.011147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4688 % Double Excitation Contribution : 7.5312 % ||T1||/||T2|| : 3.5040 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 | | 0.575010 | | 2 3 | 2 1 | 65 | | -0.321732 | | 3 2 | 1 1 | 33 | | -0.574875 | | 3 2 | 2 1 | 34 | | 0.321655 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.012182 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.011699 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.028784 | | 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | 0.014897 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.011964 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.020395 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.025593 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.020843 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.014890 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.013536 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.016079 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.027059 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.039620 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.052992 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.036916 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049588 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.025074 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027627 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.013500 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016707 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.014242 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.025345 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.011596 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014714 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.015052 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.020395 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.023290 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.019381 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.011410 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.015380 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.024989 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.017141 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.031138 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.017844 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.013975 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.012803 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.023608 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.027060 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.036532 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.047310 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.032795 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.044106 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.021799 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.024230 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.011794 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.015409 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.012627 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.011087 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.015117 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.013061 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.014884 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.022855 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013081 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.011412 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.015383 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.024994 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.017145 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.031145 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.027068 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.039629 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.053003 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.036924 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.049601 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.025081 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027634 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013503 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016711 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.014244 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.011089 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.015119 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.013064 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.014889 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.020402 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.025599 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.020847 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.025350 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.011599 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014718 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.017849 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.013979 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012806 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.023614 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.028791 | | 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | -0.014900 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.015057 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.012185 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.011702 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.014893 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.013539 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.016082 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.027068 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.036541 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.047319 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.032802 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.044117 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.021804 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.024236 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.011797 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.015412 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.012629 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.020401 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.023295 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.019384 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.022858 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013084 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.011969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.192321 Printed all double excitations greater than 0.010977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9422 % Double Excitation Contribution : 8.0578 % ||T1||/||T2|| : 3.3779 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 | | 0.342788 | | 2 3 | 2 1 | 65 | | 0.554410 | | 3 2 | 1 1 | 33 | | 0.342657 | | 3 2 | 2 1 | 34 | | 0.554187 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.018429 | | 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.011627 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.014146 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.013073 | | 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | 0.015392 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.025416 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.041435 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.050025 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.037346 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.011774 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.012527 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.012584 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.012490 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.020306 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.023724 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.035734 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.021708 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.032025 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.017233 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.017342 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.047249 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.023310 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.026701 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.013005 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.016093 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.013480 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.022486 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.037409 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.044082 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.033518 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.012245 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.017830 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.020910 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.011660 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.014448 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.018059 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020279 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.031615 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.018296 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.028260 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.015260 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.015106 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.014514 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.023049 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.016744 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.029328 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.016900 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.014078 | | 2 1 3 1 | 16 6 1 2 | 79 62 | 23769 | -0.011494 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.023114 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.027482 | | 2 1 3 1 | 30 6 1 2 | 93 62 | 23783 | -0.014504 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.041762 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.020043 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.023451 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.014745 | | 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.011907 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.013059 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.017839 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.020914 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.020306 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.023737 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.035753 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.021717 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.032031 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.017241 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.017351 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.014521 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.023061 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.016752 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.029341 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.016907 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.014084 | | 4 2 1 2 | 5 8 2 1 | 21 120 | 29163 | -0.011499 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.023124 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.027494 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.041450 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.050049 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.037364 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.047269 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.023320 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.026713 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.013011 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.016100 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.013485 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.011663 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.014454 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.018440 | | 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.011632 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.014152 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.013078 | | 3 2 2 2 | 3 8 1 1 | 35 120 | 29177 | -0.014509 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.022490 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.012493 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.012248 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.018059 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020290 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.031632 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.018304 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.028265 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.015266 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.015114 | | 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | 0.015397 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.037423 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.044102 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.033534 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.041781 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.020052 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.023461 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.014751 | | 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.011911 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.025423 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.013060 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.011776 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.012530 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.012587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.191773 Printed all double excitations greater than 0.011355 ******************************************************************************* -------------------------- 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. 33 Start vector guessed from diagonal ... selected element no. 64 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 0.2938862866 7.9970526589 2 0.2962738779 8.0620223228 3 0.3610199410 9.8238523215 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.999399886281765 @@ 4 2 -106.997012294994562 @@ 4 3 -106.932266231906610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3246 % Double Excitation Contribution (+/-): 0.7896 % / 1.8858 % ||T1||/||T2|| : 6.0314 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 | | 0.578782 | | 2 3 | 2 1 | 65 | | -0.338719 | | 3 2 | 1 1 | 33 | | 0.578832 | | 3 2 | 2 1 | 34 | | -0.338749 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.013718 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.014448 | | 4 1 1 1 | 13 5 1 2 | 13 61 | (+) 23609 | -0.007055 | | 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | 0.007483 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010186 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.013268 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010648 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | -0.006915 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.007476 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006798 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (+) 23548 | 0.007457 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.008076 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.013307 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019604 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.026424 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.018459 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024947 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.012611 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013917 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006812 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008439 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.007168 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.013392 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007769 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009292 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.008529 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.011682 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.006791 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.009765 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.007240 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.007708 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.011420 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.012513 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.008067 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.008600 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.014551 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.015613 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.008259 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.008950 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.006747 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.007022 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.011147 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.011852 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011764 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.010410 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017382 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.019946 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.023358 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.013785 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.016216 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.020667 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.022067 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.010213 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.010922 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.011484 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.012147 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.007559 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.007735 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.007282 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.007930 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.006844 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007409 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007811 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011279 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.011882 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006657 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006832 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007239 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.007707 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.011419 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.012512 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.008067 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.008599 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.014550 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.015612 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.013305 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019602 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.026422 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.018458 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024945 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.012610 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013916 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006811 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008438 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.007167 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.007281 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.007930 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006843 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007408 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007810 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010185 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.013267 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010647 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.013391 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007768 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.008259 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.008949 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.006746 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.007021 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011146 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.011851 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.013717 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.014447 | | 3 2 2 2 | 17 6 1 1 | 49 118 | (+) 29003 | -0.007054 | | 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | 0.007483 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.010410 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.019944 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.008529 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013785 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.006791 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.010212 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.011483 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006656 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.006914 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.007476 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006797 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (+) 28942 | 0.007456 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.008075 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011763 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017380 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.023356 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.016215 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.022065 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.010921 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.012145 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.007734 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009291 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.011681 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009764 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.011881 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006831 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.020666 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011278 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.007558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.197306 Printed all double excitations greater than 0.006543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1929 % Double Excitation Contribution (+/-): 0.8210 % / 1.9861 % ||T1||/||T2|| : 5.8842 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 | | 0.588797 | | 2 3 | 2 1 | 65 | | -0.330434 | | 3 2 | 1 1 | 33 | | -0.588669 | | 3 2 | 2 1 | 34 | | 0.330357 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.013990 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.014734 | | 4 1 1 1 | 13 5 1 2 | 13 61 | (+) 23609 | 0.007188 | | 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | -0.007626 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008415 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.011333 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.013503 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.010803 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | 0.007048 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.007622 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006929 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (+) 23548 | -0.007597 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.008231 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.015423 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.020968 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.027344 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.019077 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025514 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.012876 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014206 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.006948 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008605 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.007309 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.013207 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007630 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.009604 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.008682 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.011590 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.006997 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.009841 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.007400 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007871 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.011665 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.012789 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.008239 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.008773 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.014860 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.015937 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.008424 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.009134 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | -0.006877 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | 0.007154 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.011366 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012085 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.012274 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.010975 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.018007 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.020806 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.023991 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.014341 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.016604 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.021396 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.022444 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.010445 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.011116 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.011785 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.012339 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | 0.007772 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.007836 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.007138 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.007761 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006705 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007253 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.007642 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011423 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.011538 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007401 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.007873 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.011668 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.012792 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.008241 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.008776 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.014864 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.015941 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.015425 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.020972 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.027350 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.019082 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025520 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.012878 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014209 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006949 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008607 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.007311 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.007140 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.007762 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006706 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007255 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007644 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011335 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.013506 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010806 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.013209 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007631 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.008426 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.009136 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.006879 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.007155 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011368 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012087 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.013993 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.014737 | | 3 2 2 2 | 17 6 1 1 | 49 118 | (+) 29003 | -0.007190 | | 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | 0.007628 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.010977 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.020811 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.008685 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.014344 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.006999 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.010448 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.011787 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.007049 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.007624 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006931 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (+) 28942 | 0.007599 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.008233 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.012275 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.018010 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.023997 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.016608 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.022449 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.011119 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.012342 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.007837 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009606 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.011593 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.009843 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.011540 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008416 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.021400 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011425 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.007774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.197173 Printed all double excitations greater than 0.006702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9902 % Double Excitation Contribution (+/-): 0.9429 % / 2.0669 % ||T1||/||T2|| : 5.6767 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 | | 0.364017 | | 2 3 | 2 1 | 65 | | 0.559858 | | 3 2 | 1 1 | 33 | | 0.363759 | | 3 2 | 2 1 | 34 | | 0.559419 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009285 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.009785 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.007126 | | 4 1 1 1 | 16 6 2 2 | 32 62 | (+) 23722 | 0.007162 | | 4 1 1 1 | 16 6 2 2 | 32 62 | (-) 23722 | -0.007752 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.014417 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017994 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.025087 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.017770 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009508 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014610 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.018996 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.012184 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.017020 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.009114 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.009209 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.023777 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.011759 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.013428 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.008172 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.012935 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015960 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.020017 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.022088 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.010450 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.015837 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.008656 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.009439 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.010391 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.011088 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.007222 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.007690 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.008321 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.022121 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.012794 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.015788 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.016811 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.012034 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.010386 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.013895 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.015021 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.007477 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.008066 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007280 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.008025 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | 0.007300 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.010640 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.011605 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.007726 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.008413 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.013673 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.014768 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.007804 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.008501 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.007080 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.010880 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.011634 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.013104 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.013841 | | 2 1 3 1 | 30 6 1 2 | 93 62 | (-) 23783 | 0.007303 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.019618 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.021012 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.009326 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.010106 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.011080 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.011787 | | 2 1 3 1 | 9 7 1 2 | 72 63 | (+) 23856 | -0.007414 | | 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | 0.007491 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.008663 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.009447 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.010397 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.011094 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.009514 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014620 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.019012 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.012193 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.017029 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.009121 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.009217 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | 0.007306 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.010648 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.011615 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.007733 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.008420 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.013684 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.014780 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.007811 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.008508 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.007086 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.010889 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.011644 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.013115 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.013852 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.018009 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.025106 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.017785 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.023797 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.011769 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.013439 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.008179 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007227 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.007695 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009293 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.009793 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.007132 | | 3 2 2 2 | 3 8 1 1 | 35 120 | (-) 29177 | 0.007309 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.022138 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.012945 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.015800 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.020035 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.012043 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.010459 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.007483 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.009334 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007285 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.011089 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.008325 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.012803 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.016825 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.010393 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.015029 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.008072 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.008031 | | 2 2 3 2 | 5 7 1 1 | 68 119 | (+) 29116 | 0.007168 | | 2 2 3 2 | 5 7 1 1 | 68 119 | (-) 29116 | -0.007759 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015971 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.022105 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.015850 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.021029 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.010115 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.011797 | | 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | 0.007497 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.014426 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.013902 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.019635 | | 2 3 3 3 | 7 1 1 1 | 70 144 | (+) 31468 | 0.007420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.196967 Printed all double excitations greater than 0.006940 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 : -107.2932861728887701 Iter. 1: Coupled cluster CCSD energy : -107.2803539736601977 Iter. 2: Coupled cluster CCSD energy : -107.2836482513728242 Iter. 3: Coupled cluster CCSD energy : -107.2853099973874151 Iter. 4: Coupled cluster CCSD energy : -107.2851621298478761 Iter. 5: Coupled cluster CCSD energy : -107.2851186435241715 Iter. 6: Coupled cluster CCSD energy : -107.2851093070890585 Iter. 7: Coupled cluster CCSD energy : -107.2851022003750359 Iter. 8: Coupled cluster CCSD energy : -107.2850986539226597 Iter. 9: Coupled cluster CCSD energy : -107.2850988829767971 Iter. 10: Coupled cluster CCSD energy : -107.2850988860953976 CCSD energy converged to within 0.10D-07 is -107.285098886095 Final 2-norm of the CC vector function: 7.18093768D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9848941273 Total RSTAR energy: -107.2932861729 Total CCSD energy: -107.2850988861 +--------------------------------------------+ ! 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 0.2756864031 7.5018086371 2 0.3256583044 8.8616132423 3 0.3413848746 9.2895549870 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.009412482962887 @@ 1 2 -106.959440581692249 @@ 1 3 -106.943714011468003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4149 % Double Excitation Contribution : 4.5851 % ||T1||/||T2|| : 4.5617 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 | | 0.800548 | | 1 1 | 2 2 | 58 | | -0.259365 | | 1 1 | 3 2 | 59 | | 0.408602 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.046600 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.046600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.195361 Printed all double excitations greater than 0.042826 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2962 % Double Excitation Contribution : 4.7038 % ||T1||/||T2|| : 4.5011 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 | | -0.540435 | | 2 2 | 2 1 | 114 | | 0.366525 | | 3 3 | 1 1 | 144 | | 0.540435 | | 3 3 | 2 1 | 145 | | -0.366525 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | -0.009416 | | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | -0.009193 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | 0.011848 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.010780 | | 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | -0.012850 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | 0.008733 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | 0.013630 | | 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | -0.010026 | | 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | -0.019952 | | 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.012823 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | -0.011419 | | 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | -0.009194 | | 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | 0.008860 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.016487 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.011603 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.021061 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.013897 | | 2 1 2 1 | 1 29 1 2 | 113 85 | 6413 | 0.011244 | | 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | 0.009416 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.009193 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.011848 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.010780 | | 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | 0.012850 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | -0.008733 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | -0.013630 | | 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.010026 | | 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | 0.019952 | | 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | -0.012823 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.011419 | | 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | 0.009194 | | 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | -0.008860 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.016487 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | 0.011603 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.021061 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.013897 | | 3 1 3 1 | 1 29 1 2 | 144 85 | 10381 | -0.011244 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | 0.015239 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.033954 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.038407 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | -0.029162 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.040613 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | -0.020550 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.024866 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | -0.012597 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.016021 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | 0.013314 | | 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | -0.009605 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | 0.016578 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.029636 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | 0.024768 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.028434 | | 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | 0.012338 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.017323 | | 2 2 2 2 | 13 2 1 1 | 125 114 | 7864 | 0.008712 | | 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | -0.011167 | | 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | 0.010639 | | 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.015033 | | 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | 0.014777 | | 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.011016 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | -0.010518 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.023228 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | -0.017181 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.029861 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | -0.015766 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.018432 | | 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | -0.009324 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.012309 | | 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | 0.010076 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.010518 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.012216 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | 0.009771 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.019314 | | 3 2 3 2 | 9 2 1 1 | 152 114 | 11590 | 0.009124 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.012416 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.023228 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.012216 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.017181 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.009771 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.029861 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.019314 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.015766 | | 3 2 3 2 | 2 9 1 1 | 145 121 | 10561 | -0.009124 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.018432 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | -0.012416 | | 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.009324 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.012309 | | 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | -0.010076 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.015239 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.033954 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.038407 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.029162 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.040613 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.020550 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.024866 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.012597 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.016021 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.013314 | | 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | 0.009605 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.016578 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.029636 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.024768 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.028434 | | 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | -0.012338 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | -0.017323 | | 3 3 3 3 | 13 2 1 1 | 156 145 | 12235 | -0.008712 | | 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | 0.011167 | | 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | -0.010639 | | 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.015033 | | 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | -0.014777 | | 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.011016 | | 1 2 2 1 | 28 1 1 1 | 90 1 | 19231 | -0.010479 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | -0.010543 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.010543 | | 1 3 3 1 | 28 1 1 1 | 106 1 | 29836 | -0.010479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.195240 Printed all double excitations greater than 0.008675 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1626 % Double Excitation Contribution : 4.8374 % ||T1||/||T2|| : 4.4353 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 | | 0.598867 | | 2 2 | 2 1 | 114 | | -0.304358 | | 3 3 | 1 1 | 144 | | 0.598867 | | 3 3 | 2 1 | 145 | | -0.304358 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.010212 | | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | 0.010102 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.012939 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.011805 | | 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.014145 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.013729 | | 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.010675 | | 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | 0.021371 | | 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | -0.009402 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | 0.012342 | | 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | 0.009750 | | 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | -0.009909 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.017814 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | 0.008949 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.023053 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.010970 | | 2 1 2 1 | 1 29 1 2 | 113 85 | 6413 | -0.012390 | | 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | 0.010212 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.010102 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.012939 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.011805 | | 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | 0.014145 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | -0.013729 | | 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.010675 | | 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | 0.021371 | | 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | -0.009402 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.012342 | | 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | 0.009750 | | 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | -0.009909 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.017814 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | 0.008949 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.023053 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.010970 | | 3 1 3 1 | 1 29 1 2 | 144 85 | 10381 | -0.012390 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.016765 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.034351 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.039555 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.029703 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | 0.043319 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.022689 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.026981 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.013763 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.017511 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.014877 | | 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | 0.010722 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.013587 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.021967 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.018350 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.021497 | | 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | -0.009864 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.013579 | | 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | 0.008936 | | 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.027184 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.027496 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.031291 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.023159 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | 0.033411 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.017503 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.020264 | | 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.010193 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.013376 | | 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | -0.011218 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.027496 | | 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.021565 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.016739 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.014255 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.016063 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.009970 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.031291 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.016739 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.023159 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.014255 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.033411 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.016063 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.017503 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.020264 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | -0.009970 | | 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.010193 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.013376 | | 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | -0.011218 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.016765 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.034351 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.039555 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.029703 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.043319 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.022689 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.026981 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.013763 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.017511 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.014877 | | 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | 0.010722 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.013587 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.021967 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.018350 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.021497 | | 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | -0.009864 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | -0.013579 | | 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | 0.008936 | | 1 2 2 1 | 28 1 1 1 | 90 1 | 19231 | 0.011571 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.011571 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.011571 | | 1 3 3 1 | 28 1 1 1 | 106 1 | 29836 | -0.011571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.195103 Printed all double excitations greater than 0.008798 -------------------------- 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 0.2736477942 7.4463352653 2 0.3163240569 8.6076154465 3 0.3222856905 8.7698397489 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.011451091927881 @@ 1 2 -106.968774829220024 @@ 1 3 -106.962813195621493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3694 % Double Excitation Contribution (+/-): 0.4839 % / 1.1466 % ||T1||/||T2|| : 7.7672 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 | | 0.801165 | | 1 1 | 2 2 | 58 | | -0.268207 | | 1 1 | 3 2 | 59 | | 0.414075 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 2 1 | 69 1 | (+) 2347 | 0.005403 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.006289 | | 1 1 1 1 | 24 1 2 1 | 80 1 | (+) 3161 | -0.005983 | | 1 1 1 1 | 30 1 2 1 | 86 1 | (-) 3656 | -0.006461 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.007047 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.006971 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.009643 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.007755 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.011018 | | 1 1 1 1 | 3 24 2 1 | 59 24 | (-) 1735 | -0.005663 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.007127 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.007446 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.012440 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.009181 | | 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | 0.018253 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.011338 | | 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.009489 | | 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | -0.006727 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.016408 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.021351 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.009023 | | 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.011706 | | 1 1 1 1 | 33 1 2 2 | 89 57 | (-) 3973 | -0.006461 | | 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | -0.006228 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | 0.005304 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.007132 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.006297 | | 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.009067 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.005710 | | 1 1 1 1 | 14 3 2 2 | 70 59 | (-) 2474 | 0.005453 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.008725 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.010968 | | 1 1 1 1 | 22 3 2 2 | 78 59 | (-) 3062 | -0.005226 | | 1 1 1 1 | 29 3 2 2 | 85 59 | (-) 3629 | -0.006301 | | 2 1 2 1 | 17 1 1 1 | 129 1 | (-) 8257 | -0.005707 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.007601 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.009084 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.011871 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.014255 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.016522 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.019576 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.013092 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.015613 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.019177 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.023376 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.008928 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.010618 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.011795 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.014144 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.005983 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.007034 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.008317 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.010863 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.005808 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.006251 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | 0.005666 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | 0.007613 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | -0.005112 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.006612 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.006170 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.007892 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.006166 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.007553 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.008194 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.009847 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.007163 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.008627 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.009765 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.012006 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.006193 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.007427 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | -0.005772 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.005601 | | 3 1 3 1 | 17 1 1 1 | 160 1 | (-) 12721 | -0.005707 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.007601 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.009084 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.011871 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.014255 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.016522 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.019576 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.013092 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.015613 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.019177 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.023376 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.008928 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.010618 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.011795 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.014144 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.005983 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.007034 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.008317 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.010863 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.005808 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.006251 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | 0.005666 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | 0.007613 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | -0.005112 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.006612 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.006170 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.007892 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.006166 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.007553 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.008194 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.009847 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.007163 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.008627 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.009765 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.012006 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.006193 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.007427 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | -0.005772 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.005601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.198363 Printed all double excitations greater than 0.005108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6262 % Double Excitation Contribution (+/-): 0.4901 % / 0.8837 % ||T1||/||T2|| : 8.4729 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 | | 0.511883 | | 2 2 | 2 1 | 114 | | -0.384621 | | 2 2 | 3 1 | 115 | | -0.210782 | | 3 3 | 1 1 | 144 | | 0.511883 | | 3 3 | 2 1 | 145 | | -0.384621 | | 3 3 | 3 1 | 146 | | -0.210782 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.005513 | | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.005010 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | -0.006037 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.005702 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.006190 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.004724 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.008223 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.009357 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.005847 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.006637 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.005330 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.006742 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.007772 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.005361 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006029 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.008564 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.009939 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.006325 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007267 | | 2 1 2 1 | 1 29 1 2 | 113 85 | (-) 6413 | 0.005336 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.005513 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | -0.005010 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | -0.006037 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.005702 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.006190 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.004724 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.008223 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.009357 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.005847 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.006637 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.005330 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.006742 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.007772 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.005361 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.006029 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.008564 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.009939 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.006325 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.007267 | | 3 1 3 1 | 1 29 1 2 | 144 85 | (-) 10381 | 0.005336 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.005684 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.013039 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.009903 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.017764 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.009575 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.011387 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.005866 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007533 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006280 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.007360 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.006006 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.012557 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.006347 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008404 | | 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | 0.005822 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.005599 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.010248 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.011605 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.012887 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.010436 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.009584 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.007789 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.012752 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.013814 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.006313 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.007367 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.007363 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.008616 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | -0.004842 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.005787 | | 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | -0.004739 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.011605 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.012089 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.010805 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.005853 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.009137 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.004760 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.009867 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.009700 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.004711 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.005707 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.006348 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.012887 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.010436 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.010805 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.005853 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.008532 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.005784 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.005893 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.009584 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.007789 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.009137 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.004760 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.005784 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.006115 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.012752 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.013814 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.009867 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.009700 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.005893 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.006313 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.007367 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.004711 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.007363 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.008616 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.005707 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.006348 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | -0.004842 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.005787 | | 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | 0.004739 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.005684 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.013039 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.009903 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.017764 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.009575 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.011387 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.005866 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.007533 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006280 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.007360 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.006006 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.012557 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.006347 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.008404 | | 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | 0.005822 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.005599 | | 1 2 2 1 | 28 1 1 1 | 90 1 | (-) 19231 | 0.004987 | | 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | 0.004987 | | 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | 0.004987 | | 1 3 3 1 | 28 1 1 1 | 106 1 | (-) 29836 | -0.004987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198621 Printed all double excitations greater than 0.004688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5331 % Double Excitation Contribution (+/-): 0.3346 % / 1.1324 % ||T1||/||T2|| : 8.1956 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 | | 0.534787 | | 2 2 | 2 1 | 114 | | -0.378947 | | 3 3 | 1 1 | 144 | | -0.534787 | | 3 3 | 2 1 | 145 | | 0.378947 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.005863 | | 2 1 2 1 | 1 14 1 1 | 113 14 | (-) 6342 | -0.005334 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | -0.006362 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.005758 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.006761 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.004992 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.008377 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.009906 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.005472 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.006702 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.005663 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.006910 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.008190 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.005091 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006052 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.008813 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.010450 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.006038 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007244 | | 2 1 2 1 | 1 29 1 2 | 113 85 | (-) 6413 | 0.005582 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.005863 | | 3 1 3 1 | 1 14 1 1 | 144 14 | (-) 10310 | 0.005334 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | 0.006362 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.005758 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.006761 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.004992 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.008377 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.009906 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.005472 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.006702 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.005663 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.006910 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.008190 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.005091 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.006052 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.008813 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.010450 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.006038 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.007244 | | 3 1 3 1 | 1 29 1 2 | 144 85 | (-) 10381 | -0.005582 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.006253 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.014054 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.010604 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.018802 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.010073 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.011977 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006159 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007899 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006586 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.007656 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.006157 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.012669 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.006310 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.008390 | | 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | 0.005785 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.005263 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.012274 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.013732 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.009782 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.015357 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.007168 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.011538 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.012442 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.015727 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.006464 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.007882 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.007495 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.009347 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (+) 12516 | -0.005096 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.006109 | | 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | -0.004977 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.013732 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.013789 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.005270 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.012220 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.010333 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.008381 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.011454 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.005311 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.006802 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.009782 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.015357 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.005270 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.012220 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.009096 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.006292 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.006264 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.007168 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.011538 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.010333 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.006292 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | -0.006614 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.012442 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.015727 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.008381 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011454 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.006264 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.006464 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.007882 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.007495 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.009347 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.005311 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.006802 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (+) 10423 | 0.005096 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.006109 | | 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | -0.004977 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.006253 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.014054 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.010604 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.018802 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.010073 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.011977 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.006159 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007899 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | 0.006586 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.007656 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.006157 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.012669 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.006310 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.008390 | | 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.005785 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | 0.005263 | | 1 2 2 1 | 28 1 1 1 | 90 1 | (-) 19231 | 0.005216 | | 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | 0.005154 | | 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | -0.005154 | | 1 3 3 1 | 28 1 1 1 | 106 1 | (-) 29836 | 0.005216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.198528 Printed all double excitations greater than 0.004845 ******************************************************************************* -------------------------- 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 0.2639287132 7.1818656202 2 0.3390378847 9.2256901430 3 0.3432205793 9.3395070517 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.021170172847903 @@ 2 2 -106.946061001369159 @@ 2 3 -106.941878306808832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1965 % Double Excitation Contribution : 4.8035 % ||T1||/||T2|| : 4.4517 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 | | 0.803673 | | 1 2 | 2 1 | 64 | | -0.258891 | | 1 2 | 3 1 | 65 | | 0.402095 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.049775 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.058713 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.045638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.195137 Printed all double excitations greater than 0.043834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4475 % Double Excitation Contribution : 4.5525 % ||T1||/||T2|| : 4.5789 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 | | -0.756413 | | 2 1 | 2 2 | 33 | | 0.521230 | | 2 1 | 3 2 | 34 | | 0.237024 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.044718 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.043809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.195395 Printed all double excitations greater than 0.042673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3389 % Double Excitation Contribution : 4.6611 % ||T1||/||T2|| : 4.5226 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 | | 0.210526 | | 1 2 | 2 1 | 64 | | 0.785900 | | 1 2 | 3 1 | 65 | | 0.256889 | | 1 2 | 4 1 | 66 | | -0.334291 | | 1 2 | 7 1 | 69 | | 0.281988 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.050160 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | 0.057476 | | 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | 0.044378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.195283 Printed all double excitations greater than 0.043179 ******************************************************************************* -------------------------- 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 0.2612129501 7.1079659457 2 0.3367211711 9.1626491572 3 0.3398390250 9.2474902782 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.023885935999900 @@ 2 2 -106.948377715041232 @@ 2 3 -106.945259861116995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4259 % Double Excitation Contribution (+/-): 0.3944 % / 1.1796 % ||T1||/||T2|| : 7.9075 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 | | 0.802257 | | 1 2 | 2 1 | 64 | | -0.279597 | | 1 2 | 3 1 | 65 | | 0.404969 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.028862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.198420 Printed all double excitations greater than 0.025092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4480 % Double Excitation Contribution (+/-): 0.4346 % / 1.1174 % ||T1||/||T2|| : 7.9645 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 | | -0.754065 | | 2 1 | 2 2 | 33 | | 0.537963 | | 2 1 | 3 2 | 34 | | 0.252738 | | 2 1 | 4 2 | 35 | | 0.210892 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | -0.005259 | | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.006797 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.006469 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | 0.005199 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.009232 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.005831 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007043 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | -0.005619 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010313 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.007687 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.006137 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.012552 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.013969 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.018563 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.010121 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.013748 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.017981 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.022059 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.009057 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.010599 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.010919 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.013056 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (+) 5519 | -0.005516 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.006426 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.007744 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.009957 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | 0.005699 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.006000 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (+) 5524 | -0.005220 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.006935 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | 0.007425 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.008528 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.011298 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.013018 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.016047 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.018634 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.011853 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.013806 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.018173 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.021885 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.009130 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.010606 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.010880 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.012990 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.005456 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.006398 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007558 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.009872 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.005668 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.006003 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | -0.005115 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.006924 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.005237 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.007838 | | 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.006205 | | 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.012045 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.007318 | | 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.006528 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.010963 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.014070 | | 2 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | 0.006162 | | 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.007755 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.008886 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.007728 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.012654 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.006085 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.010616 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.012313 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.015600 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | 0.005301 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.006401 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.007830 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009428 | | 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.005754 | | 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | -0.006408 | | 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.005730 | | 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.005643 | | 1 1 2 1 | 24 1 1 1 | 86 1 | (-) 86 | -0.005957 | | 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006670 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.007654 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.011940 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.008299 | | 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | 0.017616 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.010847 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.008133 | | 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.007012 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.015046 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.020079 | | 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | -0.007728 | | 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | 0.006338 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | -0.005144 | | 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007224 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (+) 5695 | -0.005864 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007313 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.005208 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.006081 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.008274 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.009618 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.010928 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.012890 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.009163 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.010616 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.012713 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.015406 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | 0.005409 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.006501 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.007807 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.009307 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (+) 5726 | -0.005589 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007190 | | 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | -0.005520 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (+) 5861 | 0.005063 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.007155 | | 1 1 2 1 | 32 45 1 1 | 94 45 | (-) 5990 | -0.005170 | | 4 1 3 1 | 11 1 1 1 | 129 1 | (-) 129 | -0.005256 | | 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.010603 | | 4 1 3 1 | 5 41 1 1 | 123 41 | (-) 5483 | -0.006029 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | -0.006025 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.005651 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.007014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.004983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4608 % Double Excitation Contribution (+/-): 0.3856 % / 1.1537 % ||T1||/||T2|| : 7.9979 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 | | 0.260382 | | 1 2 | 2 1 | 64 | | 0.767268 | | 1 2 | 3 1 | 65 | | 0.254077 | | 1 2 | 4 1 | 66 | | -0.356866 | | 1 2 | 7 1 | 69 | | 0.310670 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.027319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024813 ******************************************************************************* -------------------------- 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 0.2639287132 7.1818656202 2 0.3390378847 9.2256901430 3 0.3432205793 9.3395070517 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.021170172847931 @@ 3 2 -106.946061001369145 @@ 3 3 -106.941878306808846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1965 % Double Excitation Contribution : 4.8035 % ||T1||/||T2|| : 4.4517 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 | | 0.803673 | | 1 3 | 2 1 | 80 | | -0.258891 | | 1 3 | 3 1 | 81 | | 0.402095 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.045638 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.049775 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.058713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.195137 Printed all double excitations greater than 0.043834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4475 % Double Excitation Contribution : 4.5525 % ||T1||/||T2|| : 4.5789 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 | | -0.756413 | | 3 1 | 2 2 | 33 | | 0.521230 | | 3 1 | 3 2 | 34 | | 0.237024 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.043809 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.044718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.195395 Printed all double excitations greater than 0.042673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3389 % Double Excitation Contribution : 4.6611 % ||T1||/||T2|| : 4.5226 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 | | 0.210526 | | 1 3 | 2 1 | 80 | | 0.785900 | | 1 3 | 3 1 | 81 | | 0.256889 | | 1 3 | 4 1 | 82 | | -0.334291 | | 1 3 | 7 1 | 85 | | 0.281988 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | 0.044378 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.050160 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | 0.057476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.195283 Printed all double excitations greater than 0.043179 ******************************************************************************* -------------------------- 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 0.2612129501 7.1079659457 2 0.3367211711 9.1626491572 3 0.3398390250 9.2474902782 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.023885935999914 @@ 3 2 -106.948377715041218 @@ 3 3 -106.945259861117023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4259 % Double Excitation Contribution (+/-): 0.3944 % / 1.1796 % ||T1||/||T2|| : 7.9075 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 | | 0.802257 | | 1 3 | 2 1 | 80 | | -0.279597 | | 1 3 | 3 1 | 81 | | 0.404969 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.028862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.198420 Printed all double excitations greater than 0.025092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4480 % Double Excitation Contribution (+/-): 0.4346 % / 1.1174 % ||T1||/||T2|| : 7.9645 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 | | -0.754065 | | 3 1 | 2 2 | 33 | | 0.537963 | | 3 1 | 3 2 | 34 | | 0.252738 | | 3 1 | 4 2 | 35 | | 0.210892 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | -0.005256 | | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.006797 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.006469 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | 0.005199 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.009232 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.005831 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007043 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (+) 5418 | -0.005619 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010313 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.008528 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.013018 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.018634 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.013806 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.021885 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.010606 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.012990 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.006398 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.009872 | | 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | -0.006003 | | 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.006924 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.007687 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.006137 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.012552 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.013969 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.018563 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.010121 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.013748 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.017981 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.022059 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.009057 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.010599 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.010919 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.013056 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (+) 5550 | -0.005516 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.006426 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.007744 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.009957 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | 0.005699 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | -0.006000 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (+) 5555 | -0.005220 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.006935 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.005237 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.007838 | | 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.006205 | | 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.012045 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.007318 | | 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.006528 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.010963 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.014070 | | 3 1 1 1 | 18 43 1 1 | 18 43 | (-) 5646 | 0.006162 | | 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.007755 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.006081 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.009618 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.012890 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.010616 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.015406 | | 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.006501 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.009307 | | 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.005754 | | 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | -0.006408 | | 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.005643 | | 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.005730 | | 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006670 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007190 | | 1 1 3 1 | 8 1 1 1 | 86 1 | (-) 86 | -0.005957 | | 1 1 3 1 | 51 1 1 1 | 129 1 | (-) 129 | -0.005259 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.007654 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.011940 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.008299 | | 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | 0.017616 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.010847 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.008133 | | 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.007012 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.015046 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.020079 | | 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | -0.007728 | | 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.010603 | | 1 1 3 1 | 45 41 1 1 | 123 41 | (-) 5483 | -0.006029 | | 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | 0.006338 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | -0.005144 | | 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007224 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.008886 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.007728 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.012654 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.006085 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.010616 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.012313 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.015600 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | 0.005301 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.006401 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.007830 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.009428 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (+) 5726 | -0.005864 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.007313 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | -0.006025 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.007014 | | 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | -0.005520 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (+) 5892 | 0.005063 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.007155 | | 1 1 3 1 | 16 45 1 1 | 94 45 | (-) 5990 | -0.005170 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.018173 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.009130 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.010880 | | 4 2 1 1 | 8 16 1 2 | 8 47 | (+) 27648 | 0.005456 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.007558 | | 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | -0.005668 | | 4 2 1 1 | 13 16 1 2 | 13 47 | (+) 27653 | 0.005115 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.005208 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.008274 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.010928 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.009163 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.012713 | | 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | -0.005409 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.007807 | | 3 2 2 1 | 18 17 1 2 | 50 48 | (+) 27784 | 0.005589 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | -0.007425 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.011298 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.016047 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.011853 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.005651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.004983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4608 % Double Excitation Contribution (+/-): 0.3856 % / 1.1537 % ||T1||/||T2|| : 7.9979 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 | | 0.260382 | | 1 3 | 2 1 | 80 | | 0.767268 | | 1 3 | 3 1 | 81 | | 0.254077 | | 1 3 | 4 1 | 82 | | -0.356866 | | 1 3 | 7 1 | 85 | | 0.310670 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.027319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024813 ******************************************************************************* -------------------------- 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 0.3256594393 8.8616441240 2 0.3269711241 8.8973368837 3 0.3988054177 10.8520474460 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.959439446810279 @@ 4 2 -106.958127761987654 @@ 4 3 -106.886293468397497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1586 % Double Excitation Contribution : 4.8414 % ||T1||/||T2|| : 4.4334 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 | | 0.540045 | | 2 3 | 2 1 | 65 | | -0.366252 | | 3 2 | 1 1 | 33 | | 0.540054 | | 3 2 | 2 1 | 34 | | -0.366256 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 1 | 90 1 | 90 | 0.010535 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.010471 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010471 | | 3 1 1 2 | 1 44 1 1 | 1 106 | 14071 | -0.010535 | | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.009409 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.009187 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.021046 | | 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | -0.011236 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012257 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.017614 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.022869 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.018607 | | 4 1 1 1 | 14 9 1 2 | 14 65 | 23986 | -0.009020 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011320 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.012125 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.009128 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.011839 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.010773 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.012841 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.016321 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.024122 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.033793 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.025542 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.039201 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.020456 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.024455 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012474 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.015847 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013292 | | 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | 0.009616 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.026437 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.012387 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.016673 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.010989 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.011161 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.015517 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.018955 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.015910 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.009943 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.010180 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.013620 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.010019 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.019938 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.011411 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.009187 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.008853 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.016475 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.014137 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.020316 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.027799 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.020770 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.031225 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.015835 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.018812 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | 0.009430 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.012461 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.010080 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.012814 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.011595 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.013887 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.021278 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.009060 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.013045 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.008838 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.013620 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.010019 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.019938 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.016321 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.024122 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.033792 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.025541 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.039200 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.020456 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.024454 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012474 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015847 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013292 | | 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | 0.009616 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.012814 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.011595 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.013887 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.017614 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.022868 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.018607 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.026437 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.012387 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016673 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.010989 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.011410 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.009187 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.008853 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.016475 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.021045 | | 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | -0.011235 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.011161 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.009943 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.010180 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.009409 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.009186 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.011839 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.010773 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.012841 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.014137 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020316 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.027798 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.020769 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.031224 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.015834 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.018812 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.009430 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012461 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.010080 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.015517 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.018954 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.015910 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.021278 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.009060 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013045 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.008838 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.012257 | | 2 2 3 2 | 18 10 1 1 | 81 122 | 29411 | -0.009020 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.011320 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012125 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.009128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.195099 Printed all double excitations greater than 0.008801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3903 % Double Excitation Contribution : 4.6097 % ||T1||/||T2|| : 4.5490 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 | | 0.542565 | | 2 3 | 2 1 | 65 | | -0.364890 | | 3 2 | 1 1 | 33 | | -0.542573 | | 3 2 | 2 1 | 34 | | 0.364896 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 1 | 90 1 | 90 | -0.010603 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.010603 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.010603 | | 3 1 1 2 | 1 44 1 1 | 1 106 | 14071 | -0.010603 | | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.009429 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.009196 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.021148 | | 4 1 1 1 | 13 5 1 2 | 13 61 | 23609 | 0.011293 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.015003 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.021467 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.017618 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | 0.009337 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.011316 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.008598 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.011883 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.010807 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.012892 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.013995 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.022597 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.033127 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.025025 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.039059 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.020505 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.024421 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.012465 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015831 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.013310 | | 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | -0.009611 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.025846 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.012261 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016400 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.010817 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.010817 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.015003 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.018586 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.015535 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | 0.009337 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.009921 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.008761 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.013703 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.010065 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.020040 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.011475 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.009228 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.008908 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.016555 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.013995 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.020158 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.027723 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.020718 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.031311 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.015950 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.018900 | | 2 1 3 1 | 21 5 1 2 | 84 61 | 23680 | -0.009486 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012547 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.010151 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.012780 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.011567 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.013847 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.021110 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.009103 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.012981 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.008864 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.008761 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.013703 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.010065 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.020039 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.013995 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.022597 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.033126 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.025024 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.039058 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.020504 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.024420 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012465 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015831 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013310 | | 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | 0.009610 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.012780 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.011567 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.013847 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.015003 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.021466 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.017618 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.025845 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.012261 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.016399 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.010817 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.011475 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.009228 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.008908 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.016555 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.021148 | | 3 2 2 2 | 17 6 1 1 | 49 118 | 29003 | -0.011293 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.010816 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.009337 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.009921 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.009429 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.009196 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.011883 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.010807 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.012892 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.013995 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.020158 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.027722 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.020718 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.031310 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.015950 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.018900 | | 2 2 3 2 | 26 6 1 1 | 89 118 | 29043 | 0.009486 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012547 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.010151 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.015003 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.018585 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.015534 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.021110 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.009103 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012981 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.008864 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.009337 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.011315 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.008598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.195336 Printed all double excitations greater than 0.008588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3023 % Double Excitation Contribution : 4.6977 % ||T1||/||T2|| : 4.5041 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 | | 0.407439 | | 2 3 | 2 1 | 65 | | 0.517473 | | 2 3 | 4 1 | 67 | | 0.197120 | | 3 2 | 1 1 | 33 | | 0.407161 | | 3 2 | 2 1 | 34 | | 0.517117 | | 3 2 | 4 1 | 36 | | 0.196986 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 2 1 1 | 90 2 | 224 | 0.010093 | | 1 2 3 1 | 49 2 1 1 | 127 2 | 261 | 0.010041 | | 3 1 1 2 | 2 9 1 1 | 2 71 | 9382 | 0.010048 | | 3 1 1 2 | 2 44 1 1 | 2 106 | 14072 | -0.010101 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.016327 | | 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | 0.008947 | | 4 1 1 1 | 16 6 1 2 | 16 62 | 23706 | 0.008804 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.011213 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.010421 | | 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | 0.012279 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.012903 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.024288 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.031667 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.025337 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.011398 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.011128 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.013909 | | 4 1 1 1 | 8 11 1 2 | 8 67 | 24168 | 0.009091 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.010444 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | 0.009168 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.009223 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.009918 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.012212 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.015853 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.025524 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.017560 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.029627 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.016857 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.018397 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.009370 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011781 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.010737 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.037394 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.019008 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.023558 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.012038 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015291 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012543 | | 3 1 2 1 | 12 7 1 2 | 44 63 | 23828 | 0.009295 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.010111 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.020981 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.025717 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.021064 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.010134 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.011296 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.011493 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.015740 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.009252 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.012130 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.010455 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.012206 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.020813 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.013290 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.023273 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.013546 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.013932 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.009064 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.012572 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.009877 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.018887 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.010688 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.009340 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.016122 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.020158 | | 2 1 3 1 | 30 6 1 2 | 93 62 | 23783 | -0.011035 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.029726 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.014435 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.018239 | | 2 1 3 1 | 7 7 1 2 | 70 63 | 23854 | 0.009161 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.012079 | | 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.009471 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.011017 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.011501 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.015751 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.012219 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.015865 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.025541 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.017573 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.029648 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.016869 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.018410 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.009377 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.011789 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.010745 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.012581 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.009884 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.018901 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.010696 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.009347 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.016134 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.020172 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.024302 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.031689 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.025354 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.037420 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.019021 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.023575 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.012046 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015301 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012552 | | 4 2 1 2 | 1 9 2 1 | 17 121 | 29253 | 0.009302 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.009259 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.012139 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.016339 | | 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | 0.008954 | | 3 2 2 2 | 20 7 1 1 | 52 119 | 29100 | 0.008810 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.011221 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.010429 | | 3 2 2 2 | 3 8 1 1 | 35 120 | 29177 | -0.011043 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.010118 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.010450 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | 0.009174 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.010141 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.011304 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.009230 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.009925 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.010462 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.012214 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.020828 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.013299 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.023290 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.013556 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.013941 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.009070 | | 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | 0.012287 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.020996 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.025735 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.021079 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.029747 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.014445 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.018252 | | 2 2 3 2 | 12 8 1 1 | 75 120 | 29217 | 0.009167 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.012088 | | 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.009478 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.012914 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.011022 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.011406 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.011135 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.013919 | | 2 2 3 2 | 12 12 1 1 | 75 124 | 29593 | 0.009098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.195246 Printed all double excitations greater than 0.008670 ******************************************************************************* -------------------------- 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 0.3222848973 8.7698181658 2 0.3265193702 8.8850440353 3 0.3977304310 10.8227955693 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.962813988785939 @@ 4 2 -106.958579515866063 @@ 4 3 -106.887368455119272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5330 % Double Excitation Contribution (+/-): 0.3346 % / 1.1324 % ||T1||/||T2|| : 8.1956 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 | | 0.534777 | | 2 3 | 2 1 | 65 | | -0.378960 | | 3 2 | 1 1 | 33 | | 0.534775 | | 3 2 | 2 1 | 34 | | -0.378959 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 1 | 90 1 | (-) 90 | -0.005154 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005215 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005215 | | 3 1 1 2 | 1 44 1 1 | 1 106 | (-) 14071 | -0.005154 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008813 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010450 | | 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | 0.005581 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007596 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.011040 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.008995 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.005075 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006372 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.005863 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.005334 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.006363 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.006821 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.011030 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.016240 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.012288 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.019257 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.010125 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.012068 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006169 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.007849 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006579 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.013431 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.006438 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.008551 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.005692 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.006193 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.005271 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.008838 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.007498 | | 3 1 2 1 | 18 9 1 2 | 50 65 | (-) 24022 | 0.005155 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.005758 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.006761 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.004992 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.008377 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.009906 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.005663 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.006911 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.008190 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.005451 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008953 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.009782 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.013173 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.007168 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.009854 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.012443 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.015270 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.006464 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.007828 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007495 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.009255 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | -0.005095 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006157 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.004982 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.005472 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.006703 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.005091 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.006052 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.006038 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007245 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.008381 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.010697 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.005311 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006643 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.005758 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.006761 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.004992 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.008377 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.009906 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.006821 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.011030 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.016240 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.012288 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.019257 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.010125 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012068 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006169 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007849 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006579 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.005472 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.006703 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.005091 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006052 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.006038 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007245 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.007596 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.011040 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.008995 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.013431 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.006438 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008551 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.005692 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.005663 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.006911 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008190 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008813 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010450 | | 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | 0.005581 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.009782 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.005271 | | 3 2 2 2 | 23 10 1 1 | 55 122 | (-) 29385 | 0.005155 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.007168 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.006464 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007495 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005311 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.005863 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.005334 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.006363 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.005452 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.008953 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.013173 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.009854 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.015270 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.007828 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009255 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006157 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.004982 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.006193 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.008839 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.007498 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.010697 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006643 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.005075 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006372 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.012443 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.008381 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.005095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9320 Printed all single excitations greater than 0.198528 Printed all double excitations greater than 0.004845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4563 % Double Excitation Contribution (+/-): 0.3479 % / 1.1958 % ||T1||/||T2|| : 7.9862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.549802 | | 2 3 | 2 1 | 65 | | -0.371310 | | 3 2 | 1 1 | 33 | | -0.549805 | | 3 2 | 2 1 | 34 | | 0.371311 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 1 | 90 1 | (-) 90 | 0.005324 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | 0.005324 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005324 | | 3 1 1 2 | 1 44 1 1 | 1 106 | (-) 14071 | -0.005324 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009039 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.010718 | | 4 1 1 1 | 13 5 1 2 | 13 61 | (-) 23609 | -0.005722 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.006080 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.008732 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.011475 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.009291 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | -0.005560 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.006142 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.006024 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.005483 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.006532 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.008224 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.012174 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.017124 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.012946 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.019942 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.010437 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012461 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.006364 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008092 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006783 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.013378 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.006323 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008459 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.005614 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.006294 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.005415 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.008786 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.007520 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.005899 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.006942 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.005112 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.008596 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.010162 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.005815 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007078 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008394 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.005698 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.009330 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.010375 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.013645 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.007597 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.010184 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.013109 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.015695 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.006716 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.008022 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007842 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009482 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (+) 23682 | 0.005358 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006287 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | -0.005102 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.005328 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.006526 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.005900 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.005881 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.007055 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.008589 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.010487 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005397 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006484 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.005899 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.006942 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.005112 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.008596 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.010162 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.008224 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.012174 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.017124 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.012946 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.019942 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.010436 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012461 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006363 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008092 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006783 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.005328 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.006526 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.005900 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.005881 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007055 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.008732 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.011475 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.009291 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.013378 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.006323 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008459 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.005614 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.005815 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007078 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008394 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009039 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010718 | | 3 2 2 2 | 17 6 1 1 | 49 118 | (-) 29003 | 0.005722 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.010375 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.005415 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.007597 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.006716 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007842 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005397 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.006024 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.005483 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.006532 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.005698 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.009330 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.013645 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.010184 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.015695 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.008022 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009482 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006287 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.005102 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.006294 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.008786 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.007520 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.010487 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006484 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.006080 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.005560 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006142 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.013109 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.008589 | | 2 3 3 3 | 6 1 1 1 | 69 144 | (+) 31467 | 0.005358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.004970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4316 % Double Excitation Contribution (+/-): 0.3898 % / 1.1786 % ||T1||/||T2|| : 7.9222 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 | | 0.432114 | | 2 3 | 2 1 | 65 | | 0.508387 | | 2 3 | 4 1 | 67 | | 0.202291 | | 3 2 | 1 1 | 33 | | 0.432174 | | 3 2 | 2 1 | 34 | | 0.508472 | | 3 2 | 4 1 | 36 | | 0.202319 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.007342 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.008641 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.005522 | | 4 1 1 1 | 6 6 2 2 | 22 62 | (-) 23712 | -0.005119 | | 4 1 1 1 | 16 6 2 2 | 32 62 | (-) 23722 | -0.006042 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.007824 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.009997 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.015488 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.011591 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.005744 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.006925 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.005258 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.005523 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.009674 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.013579 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.009892 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.015823 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.008884 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.009808 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.006261 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.005684 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.018209 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.009392 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.011493 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.005895 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007507 | | 3 1 2 1 | 11 7 1 2 | 43 63 | (-) 23827 | 0.006157 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.006864 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.007919 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.010301 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.012563 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.005073 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.009335 | | 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.005552 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.005221 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.006054 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.007195 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.008319 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.005432 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.006434 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011455 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008034 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.009882 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.011086 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.008220 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.007750 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.010758 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.012481 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.006071 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.007117 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.006138 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.007458 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.005307 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.006207 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.007771 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.009323 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.005271 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.006658 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007952 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008313 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009940 | | 2 1 3 1 | 30 6 1 2 | 93 62 | (-) 23783 | 0.005441 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011671 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014411 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.005856 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.007156 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.007107 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.008868 | | 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | 0.005914 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.005220 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.006054 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.007194 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.008318 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.005522 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.009672 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.013577 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.009891 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.015821 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.008882 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.009807 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.006261 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.005684 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.005306 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.006206 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.007770 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.009322 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.005270 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.006657 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007951 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008312 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009938 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.009995 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.015486 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.011589 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.018206 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.009391 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.011492 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.005894 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007506 | | 4 2 1 2 | 16 9 1 1 | 16 121 | (-) 29252 | 0.006156 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.005432 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.006433 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.007341 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.008640 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.005521 | | 3 2 2 2 | 26 7 1 1 | 58 119 | (-) 29106 | -0.005118 | | 3 2 2 2 | 3 8 1 1 | 35 120 | (-) 29177 | 0.005440 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011454 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.006863 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.009881 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.010299 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.008219 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.005072 | | 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.005551 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.006070 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.005855 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.006137 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.007106 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.005257 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.008033 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.011085 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.007749 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.012479 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.007116 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.007457 | | 2 2 3 2 | 5 7 1 1 | 68 119 | (-) 29116 | -0.006041 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.007918 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.012561 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.009333 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014408 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.007155 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.008867 | | 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | 0.005913 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.007824 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.005744 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.006925 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.010756 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198425 Printed all double excitations greater than 0.005009 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 : -107.2850988860953976 Iter. 1: Coupled cluster CC3 energy : -107.2956555678731263 Iter. 2: Coupled cluster CC3 energy : -107.2950672531372049 Iter. 3: Coupled cluster CC3 energy : -107.2951672212474818 Iter. 4: Coupled cluster CC3 energy : -107.2952367142434724 Iter. 5: Coupled cluster CC3 energy : -107.2952423284594943 Iter. 6: Coupled cluster CC3 energy : -107.2952356825790616 Iter. 7: Coupled cluster CC3 energy : -107.2952361786340418 Iter. 8: Coupled cluster CC3 energy : -107.2952368109617396 Iter. 9: Coupled cluster CC3 energy : -107.2952366214369135 Iter. 10: Coupled cluster CC3 energy : -107.2952366765525340 Iter. 11: Coupled cluster CC3 energy : -107.2952366874674368 Iter. 12: Coupled cluster CC3 energy : -107.2952366686234029 Iter. 13: Coupled cluster CC3 energy : -107.2952366693336756 CC3 energy converged to within 0.10D-07 is -107.295236669334 Final 2-norm of the CC vector function: 1.00055929D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9848941273 Total RSTAR energy: -107.2850988861 Total CC3 energy: -107.2952366693 +--------------------------------------------+ ! 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= 0.341385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2712586820 7.3813242169 2 0.3247460781 8.8367903010 3 0.3376601587 9.1882003101 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.023977987306210 @@ 1 2 -106.970490591266341 @@ 1 3 -106.957576510658242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0791 % Double Excitation Contribution : 8.9209 % ||T1||/||T2|| : 3.1953 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 | | 0.782902 | | 1 1 | 2 2 | 58 | | -0.247360 | | 1 1 | 3 2 | 59 | | 0.403159 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.069606 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.066966 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.069606 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.066966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9248 Printed all single excitations greater than 0.190871 Printed all double excitations greater than 0.059736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0752 % Double Excitation Contribution : 7.9248 % ||T1||/||T2|| : 3.4086 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 | | -0.530829 | | 2 2 | 2 1 | 114 | | 0.361167 | | 3 3 | 1 1 | 144 | | 0.530829 | | 3 3 | 2 1 | 145 | | -0.361167 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.056497 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.056497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9115 Printed all single excitations greater than 0.191912 Printed all double excitations greater than 0.056302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8256 % Double Excitation Contribution : 9.1744 % ||T1||/||T2|| : 3.1464 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 | | 0.579646 | | 2 2 | 2 1 | 114 | | -0.310119 | | 3 3 | 1 1 | 144 | | 0.579646 | | 3 3 | 2 1 | 145 | | -0.310119 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.012670 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.014566 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.013057 | | 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.014065 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | -0.015843 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.023549 | | 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.016797 | | 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | 0.031661 | | 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | -0.014887 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | 0.016979 | | 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | 0.012941 | | 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | -0.012585 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.022405 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.026681 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.013349 | | 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | 0.012670 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.014566 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.013057 | | 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | 0.014065 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | -0.015843 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | -0.023549 | | 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.016797 | | 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | 0.031661 | | 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | -0.014887 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.016979 | | 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | 0.012941 | | 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | -0.012585 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.022405 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.026681 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.013349 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.027966 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.056041 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.059435 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.044176 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | 0.055004 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.025707 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.030409 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.014626 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.017793 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.014020 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.022296 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.034424 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.028170 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.028490 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.015994 | | 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.052067 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.051304 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.052936 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.038712 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | 0.045943 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.020592 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.023870 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.013854 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.051304 | | 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.040543 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.030007 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.024775 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.023242 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.012330 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.052936 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.030007 | | 3 2 3 2 | 3 3 1 1 | 146 115 | 10700 | -0.013453 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.038712 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.024775 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.045943 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.023242 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.020592 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.023870 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | -0.012330 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.013854 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.027966 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.056041 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.059435 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.044176 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.055004 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.025707 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.030409 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.014626 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.017793 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.014020 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.022296 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.034424 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.028170 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.028490 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | -0.015994 | | 1 2 2 1 | 28 1 1 1 | 90 1 | 19231 | 0.012229 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.012229 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.012229 | | 1 3 3 1 | 28 1 1 1 | 106 1 | 29836 | -0.012229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.190605 Printed all double excitations greater than 0.012116 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= 0.337660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271267 7.381563 2 0.324750 8.836886 3 0.337667 9.188397 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.957569282537349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0934 % Double Excitation Contribution : 8.9066 % ||T1||/||T2|| : 3.1981 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 | | 0.782970 | | 1 1 | 2 2 | 58 | | -0.247377 | | 1 1 | 3 2 | 59 | | 0.403184 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.069512 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.066921 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.069512 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.066921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9249 Printed all single excitations greater than 0.190886 Printed all double excitations greater than 0.059688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0839 % Double Excitation Contribution : 7.9161 % ||T1||/||T2|| : 3.4106 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 | | -0.530878 | | 2 2 | 2 1 | 114 | | 0.361160 | | 3 3 | 1 1 | 144 | | 0.530878 | | 3 3 | 2 1 | 145 | | -0.361160 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.056452 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.056452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9115 Printed all single excitations greater than 0.191921 Printed all double excitations greater than 0.056271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8398 % Double Excitation Contribution : 9.1602 % ||T1||/||T2|| : 3.1491 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 | | 0.579698 | | 2 2 | 2 1 | 114 | | -0.310135 | | 3 3 | 1 1 | 144 | | 0.579698 | | 3 3 | 2 1 | 145 | | -0.310135 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | 0.012666 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.014564 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | 0.013055 | | 2 1 2 1 | 1 24 1 1 | 113 24 | 6352 | 0.014068 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | -0.015820 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.023519 | | 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | 0.016781 | | 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | 0.031635 | | 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | -0.014874 | | 2 1 2 1 | 1 13 1 2 | 113 69 | 6397 | 0.016966 | | 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | 0.012936 | | 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | -0.012580 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | -0.022397 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | 0.026677 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | -0.013346 | | 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | 0.012666 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.014564 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.013055 | | 3 1 3 1 | 1 24 1 1 | 144 24 | 10320 | 0.014068 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | -0.015820 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | -0.023519 | | 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.016781 | | 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | 0.031635 | | 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | -0.014874 | | 3 1 3 1 | 1 13 1 2 | 144 69 | 10365 | 0.016966 | | 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | 0.012936 | | 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | -0.012580 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.022397 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.026677 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.013346 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.027929 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.055975 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.059378 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.044136 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | 0.054978 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.025703 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | 0.030404 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.014626 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | -0.017794 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.014024 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.022273 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | -0.034391 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.028145 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | -0.028475 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | -0.015991 | | 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.051981 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.051227 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | 0.052871 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.038668 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | 0.045914 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.020588 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | 0.023865 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | -0.013856 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.051227 | | 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.040486 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | -0.029970 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.024747 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | -0.023227 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | -0.012327 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.052871 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.029970 | | 3 2 3 2 | 3 3 1 1 | 146 115 | 10700 | -0.013439 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.038668 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.024747 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.045914 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.023227 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.020588 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.023865 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | -0.012327 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.013856 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.027929 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.055975 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.059378 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.044136 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.054978 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.025703 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.030404 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.014626 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.017794 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.014024 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.022273 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.034391 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.028145 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.028475 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | -0.015991 | | 1 2 2 1 | 28 1 1 1 | 90 1 | 19231 | 0.012229 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.012229 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.012229 | | 1 3 3 1 | 28 1 1 1 | 106 1 | 29836 | -0.012229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.190620 Printed all double excitations greater than 0.012106 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= 0.324750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271299 7.382430 2 0.324753 8.836971 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.970483967371763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1421 % Double Excitation Contribution : 8.8579 % ||T1||/||T2|| : 3.2077 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 | | 0.783194 | | 1 1 | 2 2 | 58 | | -0.247442 | | 1 1 | 3 2 | 59 | | 0.403276 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.069192 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.066765 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.069192 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.066765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9251 Printed all single excitations greater than 0.190937 Printed all double excitations greater than 0.059524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1139 % Double Excitation Contribution : 7.8861 % ||T1||/||T2|| : 3.4177 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 | | -0.530999 | | 2 2 | 2 1 | 114 | | 0.361181 | | 3 3 | 1 1 | 144 | | 0.530999 | | 3 3 | 2 1 | 145 | | -0.361181 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.056294 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.056294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9117 Printed all single excitations greater than 0.191952 Printed all double excitations greater than 0.056164 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.271299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271442 7.386320 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.271442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271443 7.386328 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.023794088103600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3314 % Double Excitation Contribution : 8.6686 % ||T1||/||T2|| : 3.2459 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 | | 0.783903 | | 1 1 | 2 2 | 58 | | -0.247946 | | 1 1 | 3 2 | 59 | | 0.403573 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | 0.067924 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | 0.066133 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | 0.067924 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | 0.066133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9256 Printed all single excitations greater than 0.191135 Printed all double excitations greater than 0.058885 -------------------------- 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= 0.322286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2697919986 7.3414137315 2 0.3171637529 8.6304647366 3 0.3221815754 8.7670066336 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.025444670704999 @@ 1 2 -106.978072916470310 @@ 1 3 -106.973055093933525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4705 % Double Excitation Contribution (+/-): 1.2494 % / 2.2800 % ||T1||/||T2|| : 5.2281 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 | | 0.796798 | | 1 1 | 2 2 | 58 | | -0.258899 | | 1 1 | 3 2 | 59 | | 0.414192 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007677 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.009203 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.008679 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.011370 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.008905 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.011432 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.008541 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.012727 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.020452 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.014164 | | 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.007781 | | 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | 0.026379 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.015502 | | 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.012698 | | 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | -0.008073 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.020597 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.024967 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.010298 | | 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.011483 | | 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | -0.008600 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.008023 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.010361 | | 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.013020 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.007808 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.010940 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.012857 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.017525 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.018940 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.025585 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.027872 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.032006 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.035211 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.024565 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.027002 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.029347 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.033972 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.010975 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.012736 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.015040 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.017416 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.007966 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.009193 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.011980 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.008604 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | -0.009419 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.011062 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.008138 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.008961 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.010808 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.008760 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009585 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.013084 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.014448 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.015819 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.017621 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.013130 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.014526 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.014896 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.017380 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.007932 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.009183 | | 2 1 2 1 | 3 6 1 2 | 115 62 | (-) 6617 | 0.007592 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.007918 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.017525 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.018940 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.025585 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.027872 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.032006 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.035211 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.024565 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.027002 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.029347 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.033972 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.010975 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.012736 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.015040 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.017416 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.007966 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.009193 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.011980 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.008604 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | -0.009419 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.011062 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.008138 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.008961 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.010808 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.008760 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009585 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.013084 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.014448 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.015819 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.017621 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.013130 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.014526 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.014896 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.017380 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.007932 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.009183 | | 3 1 3 1 | 3 6 1 2 | 146 62 | (-) 10647 | 0.007592 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.007918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.196439 Printed all double excitations greater than 0.007515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5203 % Double Excitation Contribution (+/-): 1.0503 % / 1.4295 % ||T1||/||T2|| : 6.2711 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 | | 0.513977 | | 2 2 | 2 1 | 114 | | -0.381521 | | 2 2 | 3 1 | 115 | | -0.204082 | | 3 3 | 1 1 | 144 | | 0.513977 | | 3 3 | 2 1 | 145 | | -0.381521 | | 3 3 | 3 1 | 146 | | -0.204082 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.006396 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.006974 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.007183 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.010102 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.010463 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.006648 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.007084 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.007370 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.012846 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.013940 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.008661 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.009440 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.006627 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.007425 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008927 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.009965 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006845 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.007488 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.010471 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.011844 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007518 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.008431 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.006396 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.006974 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.007183 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.010102 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.010463 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | 0.006648 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.007084 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.007370 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.012846 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.013940 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.008661 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.009440 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.006627 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.007425 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008927 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.009965 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006845 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007488 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.010471 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.011844 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007518 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.008431 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009272 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.019933 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.014720 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023226 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.011328 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.013311 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006502 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008037 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.010935 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.008531 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.016020 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.007297 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.009668 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006708 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.020953 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.022387 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008369 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.022680 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.017698 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.016574 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.012798 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018475 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019432 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.007791 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.009055 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.009154 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.010491 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.006303 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.022387 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008369 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021756 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.017873 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.009599 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.014680 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.007412 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013573 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.013270 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.006886 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.007596 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.022680 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.017698 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.017873 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.009599 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.012414 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.008479 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.007136 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.016574 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.012798 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.014680 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.007412 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.008479 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.008694 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018475 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019432 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013573 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.013270 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.007136 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.007791 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.009055 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.009154 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.010491 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.006886 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007596 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.006303 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009272 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.019933 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.014720 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023226 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.011328 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.013311 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006502 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008037 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.010935 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.008531 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.016020 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.007297 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009668 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.197505 Printed all double excitations greater than 0.006299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3490 % Double Excitation Contribution (+/-): 0.6452 % / 2.0058 % ||T1||/||T2|| : 6.0598 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 | | 0.533589 | | 2 2 | 2 1 | 114 | | -0.375994 | | 3 3 | 1 1 | 144 | | -0.533589 | | 3 3 | 2 1 | 145 | | 0.375994 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.006772 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | -0.006573 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.007105 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.007606 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.010245 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.011338 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.006761 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.007192 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.007754 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.013150 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.014684 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.008274 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.009553 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.006879 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.007852 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.009147 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.010457 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006572 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.007542 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.010741 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.012400 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007223 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.008441 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.006772 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | 0.006573 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.007105 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.007606 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.010245 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.011338 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.006761 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.007192 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.007754 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.013150 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.014684 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.008274 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.009553 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.006879 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.007852 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.009147 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.010457 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006572 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007542 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.010741 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.012400 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.007223 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.008441 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.010088 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.021323 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.015658 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024462 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.011857 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.013937 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006795 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008391 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.011359 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.008748 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.016214 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.007277 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.009688 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.023145 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.008524 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.024599 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.017537 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.025303 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.012456 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.018694 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018256 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021680 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.008106 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.009483 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.009342 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.011256 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.006572 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.008524 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.024599 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.023257 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.009174 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.019125 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.007035 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.015742 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.012020 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.015161 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.006555 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.008017 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.017537 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.025303 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.009174 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.019125 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.012635 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.008834 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.007360 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.012456 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.018694 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.007035 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.015742 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.008834 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | -0.009002 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018256 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021680 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.012020 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.015161 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.007360 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.008106 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.009483 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.009342 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.011256 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006555 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.008017 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.006572 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.010088 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.021323 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.015658 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.024462 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.011857 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.013937 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.006795 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008391 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.011359 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.008748 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.016214 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.007277 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.197331 Printed all double excitations greater than 0.006513 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= 0.322182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269791 7.341378 2 0.317163 8.630440 3 0.322181 8.766981 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.973056034355906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4705 % Double Excitation Contribution (+/-): 1.2494 % / 2.2800 % ||T1||/||T2|| : 5.2281 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 | | 0.796798 | | 1 1 | 2 2 | 58 | | -0.258900 | | 1 1 | 3 2 | 59 | | 0.414192 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007677 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.009203 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.008679 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.011370 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.008905 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.011432 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.008541 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.012727 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.020452 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.014164 | | 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.007781 | | 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | 0.026379 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.015502 | | 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.012698 | | 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | -0.008073 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.020597 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.024967 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.010298 | | 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.011483 | | 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | -0.008600 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.008023 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.010361 | | 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.013020 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.007808 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.010940 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.012857 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.017525 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.018940 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.025585 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.027872 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.032006 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.035211 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.024565 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.027002 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.029347 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.033972 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.010975 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.012736 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.015040 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.017416 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.007966 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.009193 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.011980 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.008604 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | -0.009419 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.011062 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.008138 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.008961 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.010808 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.008760 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009585 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.013084 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.014448 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.015819 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.017621 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.013130 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.014526 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.014896 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.017380 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.007932 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.009183 | | 2 1 2 1 | 3 6 1 2 | 115 62 | (-) 6617 | 0.007592 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.007918 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.017525 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.018940 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.025585 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.027872 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.032006 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.035211 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.024565 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.027002 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.029347 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.033972 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.010975 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.012736 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.015040 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.017416 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.007966 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.009193 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.011980 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.008604 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | -0.009419 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.011062 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.008138 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.008961 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.010808 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.008760 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009585 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.013084 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.014448 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.015819 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.017621 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.013130 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.014526 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.014896 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.017380 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.007932 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.009183 | | 3 1 3 1 | 3 6 1 2 | 146 62 | (-) 10647 | 0.007592 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.007918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.196439 Printed all double excitations greater than 0.007515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5203 % Double Excitation Contribution (+/-): 1.0503 % / 1.4295 % ||T1||/||T2|| : 6.2711 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 | | 0.513977 | | 2 2 | 2 1 | 114 | | -0.381521 | | 2 2 | 3 1 | 115 | | -0.204082 | | 3 3 | 1 1 | 144 | | 0.513977 | | 3 3 | 2 1 | 145 | | -0.381521 | | 3 3 | 3 1 | 146 | | -0.204082 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.006396 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.006974 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.007183 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.010102 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.010463 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.006648 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.007084 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.007370 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.012846 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.013940 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.008661 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.009440 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.006627 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.007425 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008927 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.009965 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006845 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.007488 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.010471 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.011844 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007518 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.008431 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.006396 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.006974 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.007183 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.010102 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.010463 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | 0.006648 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.007084 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.007370 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.012846 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.013940 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.008661 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.009440 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.006627 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.007425 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008927 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.009965 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006845 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007488 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.010471 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.011844 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007518 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.008431 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009272 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.019933 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.014720 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023226 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.011328 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.013311 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006502 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008037 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.010935 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.008531 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.016020 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.007297 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.009668 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006708 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.020953 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.022387 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008369 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.022680 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.017698 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.016574 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.012798 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018475 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019432 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.007791 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.009055 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.009154 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.010491 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.006303 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.022387 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008369 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021756 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.017873 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.009599 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.014680 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.007412 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013573 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.013270 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.006886 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.007596 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.022680 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.017698 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.017873 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.009599 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.012414 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.008479 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.007136 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.016574 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.012798 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.014680 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.007412 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.008479 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.008694 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018475 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019432 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013573 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.013270 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.007136 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.007791 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.009055 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.009154 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.010491 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.006886 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007596 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.006303 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009272 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.019933 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.014720 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023226 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.011328 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.013311 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006502 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008037 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.010935 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.008531 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.016020 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.007297 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009668 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.197505 Printed all double excitations greater than 0.006299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3490 % Double Excitation Contribution (+/-): 0.6452 % / 2.0058 % ||T1||/||T2|| : 6.0598 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 | | 0.533589 | | 2 2 | 2 1 | 114 | | -0.375994 | | 3 3 | 1 1 | 144 | | -0.533589 | | 3 3 | 2 1 | 145 | | 0.375994 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.006772 | | 2 1 2 1 | 1 24 1 1 | 113 24 | (-) 6352 | -0.006573 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.007105 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.007606 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.010245 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.011338 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.006761 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.007192 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.007754 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.013150 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.014684 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.008274 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.009553 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.006879 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.007852 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.009147 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.010457 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006572 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.007542 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.010741 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.012400 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007223 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.008441 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | -0.006772 | | 3 1 3 1 | 1 24 1 1 | 144 24 | (-) 10320 | 0.006573 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | 0.007105 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | -0.007606 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | 0.010245 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | -0.011338 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.006761 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.007192 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.007754 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.013150 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.014684 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.008274 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.009553 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | -0.006879 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | 0.007852 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.009147 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.010457 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.006572 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007542 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.010741 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.012400 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.007223 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.008441 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.010088 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.021323 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.015658 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024462 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.011857 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.013937 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006795 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008391 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.011359 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.008748 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.016214 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.007277 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.009688 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | -0.023145 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.008524 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.024599 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.017537 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.025303 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.012456 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.018694 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018256 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021680 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.008106 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.009483 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.009342 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.011256 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.006572 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | -0.008524 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | 0.024599 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | -0.023257 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.009174 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.019125 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.007035 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.015742 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.012020 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.015161 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.006555 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.008017 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.017537 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.025303 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.009174 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.019125 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | -0.012635 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.008834 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | -0.007360 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | -0.012456 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | 0.018694 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | 0.007035 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | -0.015742 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.008834 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (-) 10847 | -0.009002 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018256 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021680 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.012020 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.015161 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | -0.007360 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | -0.008106 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | 0.009483 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.009342 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.011256 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | 0.006555 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.008017 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.006572 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | -0.010088 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.021323 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | -0.015658 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.024462 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | -0.011857 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.013937 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | -0.006795 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008391 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.011359 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | 0.008748 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.016214 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | 0.007277 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.009688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.197331 Printed all double excitations greater than 0.006513 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= 0.317163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269813 7.341982 2 0.317166 8.630521 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.978070830807653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4794 % Double Excitation Contribution (+/-): 1.2458 % / 2.2748 % ||T1||/||T2|| : 5.2349 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 | | 0.796848 | | 1 1 | 2 2 | 58 | | -0.258886 | | 1 1 | 3 2 | 59 | | 0.414201 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007672 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.009195 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.008673 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.011363 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.008900 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.011429 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.008520 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.012704 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.020414 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.014142 | | 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.007768 | | 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | 0.026351 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.015487 | | 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.012686 | | 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | -0.008068 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.020582 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.024956 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.010293 | | 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.011484 | | 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | -0.008590 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.008019 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.010346 | | 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.013007 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.007800 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.010932 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.012852 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.017481 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.018894 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.025528 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.027812 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.031946 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.035148 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.024523 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.026959 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.029315 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.033939 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.010968 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.012728 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.015032 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.017407 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.007964 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.009192 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.011978 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.008588 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | -0.009402 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.011044 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.008125 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.008952 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.010797 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.008740 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009564 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.013057 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.014421 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.015793 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.017593 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.013109 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.014504 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.014881 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.017364 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.007928 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.009178 | | 2 1 2 1 | 3 6 1 2 | 115 62 | (-) 6617 | 0.007584 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.007912 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.017481 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.018894 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.025528 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.027812 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.031946 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.035148 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.024523 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.026959 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.029315 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.033939 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.010968 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.012728 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.015032 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.017407 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.007964 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.009192 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.011978 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.008588 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | -0.009402 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.011044 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.008125 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.008952 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.010797 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.008740 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009564 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.013057 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.014421 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.015793 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.017593 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.013109 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.014504 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.014881 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.017364 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.007928 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.009178 | | 3 1 3 1 | 3 6 1 2 | 146 62 | (-) 10647 | 0.007584 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.007912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.196448 Printed all double excitations greater than 0.007505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5244 % Double Excitation Contribution (+/-): 1.0481 % / 1.4275 % ||T1||/||T2|| : 6.2765 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 | | 0.514004 | | 2 2 | 2 1 | 114 | | -0.381523 | | 2 2 | 3 1 | 115 | | -0.204078 | | 3 3 | 1 1 | 144 | | 0.514004 | | 3 3 | 2 1 | 145 | | -0.381523 | | 3 3 | 3 1 | 146 | | -0.204078 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.006394 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.006962 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.007172 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.010085 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.010446 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (+) 6504 | 0.006639 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.007074 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.007361 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.012830 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.013925 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.008653 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.009433 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (+) 6397 | 0.006620 | | 2 1 2 1 | 1 13 1 2 | 113 69 | (-) 6397 | -0.007418 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.008921 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.009959 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.006842 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.007484 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.010466 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.011839 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.007515 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.008429 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.006394 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.006962 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.007172 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.010085 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.010446 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (+) 10503 | 0.006639 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | 0.007074 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | -0.007361 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | 0.012830 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | -0.013925 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | -0.008653 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | 0.009433 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (+) 10365 | 0.006620 | | 3 1 3 1 | 1 13 1 2 | 144 69 | (-) 10365 | -0.007418 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | -0.008921 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | 0.009959 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | 0.006842 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | -0.007484 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | 0.010466 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | -0.011839 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | -0.007515 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | 0.008429 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.009258 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.019904 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.014703 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.023212 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.011324 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.013307 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.006500 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008036 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.010923 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.008524 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.016011 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.007295 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.009666 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.006704 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.020910 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.022348 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.008354 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.022645 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.017671 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.016553 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.012782 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018459 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.019417 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.007786 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.009052 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.009151 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.010488 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.006303 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.022348 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.008354 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021724 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.017853 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.009586 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.014665 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | -0.007405 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.013564 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.013261 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (+) 11742 | -0.006884 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.007594 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | 0.022645 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | -0.017671 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | -0.017853 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | 0.009586 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.012404 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | -0.008473 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.007133 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.016553 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.012782 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.014665 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.007405 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | -0.008473 | | 3 2 3 2 | 4 4 1 1 | 147 116 | (+) 10847 | -0.008686 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | 0.018459 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | -0.019417 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | -0.013564 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | 0.013261 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.007133 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.007786 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.009052 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | 0.009151 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | -0.010488 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (+) 10562 | -0.006884 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | 0.007594 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | 0.006303 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.009258 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | 0.019904 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.014703 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | 0.023212 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.011324 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | 0.013307 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.006500 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | -0.008036 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | -0.010923 | | 3 3 3 3 | 4 2 1 1 | 147 145 | (-) 10876 | -0.008524 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | -0.016011 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.007295 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | -0.009666 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.006704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.197509 Printed all double excitations greater than 0.006294 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269914 7.344743 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269916 7.344776 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.025321119196931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5603 % Double Excitation Contribution (+/-): 1.2096 % / 2.2301 % ||T1||/||T2|| : 5.2983 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 | | 0.797080 | | 1 1 | 2 2 | 58 | | -0.259100 | | 1 1 | 3 2 | 59 | | 0.414308 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.007653 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | -0.009148 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.008640 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.011339 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.008887 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | -0.011443 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.008388 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.012513 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.020134 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | 0.013988 | | 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.007689 | | 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | 0.026113 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.015378 | | 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.012611 | | 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | -0.008039 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | -0.020495 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.024900 | | 1 1 1 1 | 22 1 2 2 | 78 57 | (-) 3060 | -0.010282 | | 1 1 1 1 | 29 1 2 2 | 85 57 | (-) 3627 | -0.011516 | | 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | -0.008520 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | -0.008006 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.010204 | | 1 1 1 1 | 8 3 2 2 | 64 59 | (-) 2075 | 0.007421 | | 1 1 1 1 | 11 3 2 2 | 67 59 | (-) 2270 | 0.012895 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.007746 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | -0.010889 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.012823 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.017014 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.018470 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.024931 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.027271 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.031334 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.034569 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.024094 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.026567 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | 0.029010 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | 0.033643 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.010933 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.012694 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | 0.014962 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | 0.017343 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.007954 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | -0.009189 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.011974 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.008431 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | -0.009231 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | -0.010883 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.008015 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | -0.008868 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | -0.010717 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (+) 6387 | -0.008511 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | -0.009358 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.012765 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.014161 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.015494 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.017311 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.012898 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.014316 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.014730 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.017218 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.007891 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.009144 | | 2 1 2 1 | 3 6 1 2 | 115 62 | (-) 6617 | 0.007469 | | 2 1 2 1 | 7 6 1 2 | 119 62 | (-) 7083 | 0.007854 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.017014 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.018470 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.024931 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.027271 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.031334 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.034569 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.024094 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.026567 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | 0.029010 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | 0.033643 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.010933 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.012694 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | 0.014962 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | 0.017343 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.007954 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | -0.009189 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.011974 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.008431 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | -0.009231 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | -0.010883 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.008015 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | -0.008868 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | -0.010717 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (+) 10355 | -0.008511 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | -0.009358 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.012765 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.014161 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.015494 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.017311 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.012898 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.014316 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.014730 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.017218 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.007891 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.009144 | | 3 1 3 1 | 3 6 1 2 | 146 62 | (-) 10647 | 0.007469 | | 3 1 3 1 | 7 6 1 2 | 150 62 | (-) 11237 | 0.007854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.196530 Printed all double excitations greater than 0.007419 ******************************************************************************* -------------------------- 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= 0.343221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2615793906 7.1179372985 2 0.3362135088 9.1488349658 3 0.3420087889 9.3065325573 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.033657278754461 @@ 2 2 -106.959023160487078 @@ 2 3 -106.953227880458883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2881 % Double Excitation Contribution : 8.7119 % ||T1||/||T2|| : 3.2371 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 | | 0.785784 | | 1 2 | 2 1 | 64 | | -0.251537 | | 1 2 | 3 1 | 65 | | 0.396575 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.075817 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.075811 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.067161 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.063780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9263 Printed all single excitations greater than 0.191090 Printed all double excitations greater than 0.059032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6378 % Double Excitation Contribution : 8.3622 % ||T1||/||T2|| : 3.3104 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 | | -0.744137 | | 2 1 | 2 2 | 33 | | 0.513148 | | 2 1 | 3 2 | 34 | | 0.227278 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.065732 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.063129 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.064712 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.062232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.191455 Printed all double excitations greater than 0.057835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8077 % Double Excitation Contribution : 8.1923 % ||T1||/||T2|| : 3.3476 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 | | 0.202950 | | 1 2 | 2 1 | 64 | | 0.773209 | | 1 2 | 3 1 | 65 | | 0.251656 | | 1 2 | 4 1 | 66 | | -0.334582 | | 1 2 | 7 1 | 69 | | 0.276431 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.074716 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | 0.073452 | | 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | 0.064924 | | 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | 0.061067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.191633 Printed all double excitations greater than 0.057244 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= 0.342009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261583 7.118028 2 0.336212 9.148782 3 0.342007 9.306476 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 -106.953229955804204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2919 % Double Excitation Contribution : 8.7081 % ||T1||/||T2|| : 3.2378 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 | | 0.785799 | | 1 2 | 2 1 | 64 | | -0.251547 | | 1 2 | 3 1 | 65 | | 0.396591 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.075790 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.075797 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.067135 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.063766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9263 Printed all single excitations greater than 0.191094 Printed all double excitations greater than 0.059019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6378 % Double Excitation Contribution : 8.3622 % ||T1||/||T2|| : 3.3104 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 | | -0.744137 | | 2 1 | 2 2 | 33 | | 0.513148 | | 2 1 | 3 2 | 34 | | 0.227278 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.065732 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.063129 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.064712 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.062232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.191455 Printed all double excitations greater than 0.057835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8078 % Double Excitation Contribution : 8.1922 % ||T1||/||T2|| : 3.3476 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 | | 0.202956 | | 1 2 | 2 1 | 64 | | 0.773206 | | 1 2 | 3 1 | 65 | | 0.251660 | | 1 2 | 4 1 | 66 | | -0.334582 | | 1 2 | 7 1 | 69 | | 0.276430 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | 11077 | 0.074716 | | 1 1 2 1 | 31 27 1 2 | 93 83 | 11081 | 0.073452 | | 4 1 3 1 | 2 27 1 2 | 120 83 | 11108 | 0.064924 | | 4 1 3 1 | 6 27 1 2 | 124 83 | 11112 | 0.061067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.191633 Printed all double excitations greater than 0.057244 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= 0.336212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261589 7.118207 2 0.336224 9.149127 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.959012426740571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3102 % Double Excitation Contribution : 8.6898 % ||T1||/||T2|| : 3.2416 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 | | 0.785877 | | 1 2 | 2 1 | 64 | | -0.251580 | | 1 2 | 3 1 | 65 | | 0.396639 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.075675 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.075741 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.067003 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.063704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9264 Printed all single excitations greater than 0.191113 Printed all double excitations greater than 0.058957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6591 % Double Excitation Contribution : 8.3409 % ||T1||/||T2|| : 3.3150 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 | | -0.744255 | | 2 1 | 2 2 | 33 | | 0.513185 | | 2 1 | 3 2 | 34 | | 0.227311 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.065588 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.063059 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.064563 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.062160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.191478 Printed all double excitations greater than 0.057761 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261686 7.120838 Converged root to diff. -0.000097 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.033550694077036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5321 % Double Excitation Contribution : 8.4679 % ||T1||/||T2|| : 3.2877 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 | | 0.786881 | | 1 2 | 2 1 | 64 | | -0.251914 | | 1 2 | 3 1 | 65 | | 0.397050 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.074317 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.075059 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.065446 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.062933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9272 Printed all single excitations greater than 0.191345 Printed all double excitations greater than 0.058199 ******************************************************************************* -------------------------- 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= 0.339839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2598240816 7.0701729103 2 0.3344938967 9.1020419394 3 0.3391772594 9.2294827199 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.035412587776563 @@ 2 2 -106.960742772620051 @@ 2 3 -106.956059409966528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9132 % Double Excitation Contribution (+/-): 0.8850 % / 2.2017 % ||T1||/||T2|| : 5.6033 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 | | 0.798231 | | 1 2 | 2 1 | 64 | | -0.271981 | | 1 2 | 3 1 | 65 | | 0.405017 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.037613 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.037971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.196889 Printed all double excitations greater than 0.035138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8997 % Double Excitation Contribution (+/-): 0.9893 % / 2.1111 % ||T1||/||T2|| : 5.5906 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 | | -0.752955 | | 2 1 | 2 2 | 33 | | 0.534115 | | 2 1 | 3 2 | 34 | | 0.243586 | | 2 1 | 4 2 | 35 | | 0.208097 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.008765 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008016 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.010858 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007074 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.008073 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010760 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.016410 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.012684 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024412 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.026301 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.032476 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.018477 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.023522 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.027185 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031601 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.011442 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.012919 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.013835 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.015978 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.007268 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.008572 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010990 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | 0.016300 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.017203 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023436 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024931 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.030088 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.032656 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.021784 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.023639 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027376 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031447 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.011412 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.012932 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013758 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.015906 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.007233 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008313 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010881 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.008497 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.012216 | | 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.009066 | | 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.016708 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.009654 | | 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.008432 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013441 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.016204 | | 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.007685 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.010198 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.016416 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.014145 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.021177 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.010417 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.016995 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.018186 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.021579 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.007479 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009830 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011341 | | 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.007172 | | 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007208 | | 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007245 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.008193 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.012960 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.019144 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.012604 | | 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | -0.007072 | | 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | 0.025212 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.014670 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.010730 | | 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.008526 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.018804 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.023459 | | 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | -0.008695 | | 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | 0.007342 | | 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007501 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.008068 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.010807 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.011545 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.016076 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.017221 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.019632 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.021593 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.015780 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.017084 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.018552 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.021456 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.007622 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009732 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.011227 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007918 | | 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | -0.007851 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.008688 | | 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.010412 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | 0.007542 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | -0.008606 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.007315 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.008685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.196875 Printed all double excitations greater than 0.007043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0934 % Double Excitation Contribution (+/-): 0.8299 % / 2.0768 % ||T1||/||T2|| : 5.7796 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 | | 0.245337 | | 1 2 | 2 1 | 64 | | 0.768359 | | 1 2 | 3 1 | 65 | | 0.251104 | | 1 2 | 4 1 | 66 | | -0.358295 | | 1 2 | 7 1 | 69 | | 0.306467 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.035187 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.035589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.197072 Printed all double excitations greater than 0.034098 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= 0.339177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259817 7.069978 2 0.334487 9.101847 3 0.339171 9.229301 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.956066084138698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9132 % Double Excitation Contribution (+/-): 0.8850 % / 2.2018 % ||T1||/||T2|| : 5.6033 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 | | 0.798233 | | 1 2 | 2 1 | 64 | | -0.271978 | | 1 2 | 3 1 | 65 | | 0.405018 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.037614 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.037971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.196889 Printed all double excitations greater than 0.035138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8997 % Double Excitation Contribution (+/-): 0.9893 % / 2.1111 % ||T1||/||T2|| : 5.5906 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 | | -0.752955 | | 2 1 | 2 2 | 33 | | 0.534115 | | 2 1 | 3 2 | 34 | | 0.243586 | | 2 1 | 4 2 | 35 | | 0.208097 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.008765 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008016 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.010858 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007074 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.008073 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010760 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.016410 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.012684 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024412 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.026301 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.032476 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.018477 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.023522 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.027185 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031601 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.011442 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.012919 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.013835 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.015978 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.007268 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.008572 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010990 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | 0.016300 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.017203 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023436 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024931 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.030088 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.032656 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.021784 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.023639 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027376 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031447 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.011412 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.012932 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013758 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.015906 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.007233 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008313 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010881 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.008497 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.012216 | | 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.009066 | | 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.016708 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.009655 | | 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.008432 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013441 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.016204 | | 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.007685 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.010198 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.016416 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.014145 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.021177 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.010417 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.016995 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.018186 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.021579 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.007479 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009830 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011341 | | 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.007172 | | 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007208 | | 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007245 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.008193 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.012960 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.019144 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.012604 | | 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | -0.007072 | | 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | 0.025212 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.014670 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.010730 | | 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.008526 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.018804 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.023459 | | 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | -0.008695 | | 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | 0.007342 | | 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007501 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.008068 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.010807 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.011545 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.016076 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.017221 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.019632 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.021593 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.015780 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.017084 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.018552 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.021456 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.007622 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009732 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.011227 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007918 | | 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | -0.007851 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.008688 | | 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.010412 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | 0.007542 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | -0.008606 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.007315 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.008685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.196875 Printed all double excitations greater than 0.007043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0934 % Double Excitation Contribution (+/-): 0.8299 % / 2.0768 % ||T1||/||T2|| : 5.7796 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 | | 0.245333 | | 1 2 | 2 1 | 64 | | 0.768361 | | 1 2 | 3 1 | 65 | | 0.251102 | | 1 2 | 4 1 | 66 | | -0.358296 | | 1 2 | 7 1 | 69 | | 0.306468 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.035187 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.035589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.197072 Printed all double excitations greater than 0.034098 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= 0.334487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259837 7.070528 2 0.334509 9.102466 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.960727187160117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9201 % Double Excitation Contribution (+/-): 0.8827 % / 2.1972 % ||T1||/||T2|| : 5.6097 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 | | 0.798273 | | 1 2 | 2 1 | 64 | | -0.271987 | | 1 2 | 3 1 | 65 | | 0.405032 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.037558 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.037943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.196896 Printed all double excitations greater than 0.035099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9065 % Double Excitation Contribution (+/-): 0.9868 % / 2.1067 % ||T1||/||T2|| : 5.5970 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 | | -0.753012 | | 2 1 | 2 2 | 33 | | 0.534122 | | 2 1 | 3 2 | 34 | | 0.243573 | | 2 1 | 4 2 | 35 | | 0.208062 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.008759 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008012 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.010852 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007070 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.008070 | | 2 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010758 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.016371 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.012655 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024362 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.026248 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.032419 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.018447 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.023487 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.027157 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031571 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.011435 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.012912 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.013829 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.015971 | | 2 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.007266 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.008571 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010988 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | 0.016260 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.017163 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.023386 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024881 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.030030 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.032600 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.021750 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.023604 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027348 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031419 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.011404 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.012925 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013753 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.015900 | | 2 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.007232 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008312 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010880 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.008484 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.012200 | | 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.009057 | | 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.016694 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.009647 | | 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.008425 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013434 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.016199 | | 2 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.007685 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.010177 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.016387 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.014121 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.021147 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.010402 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.016973 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.018170 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.021562 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.007476 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.009826 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011337 | | 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.007169 | | 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007202 | | 2 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007240 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.008179 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | -0.012936 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.019112 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.012586 | | 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | -0.007063 | | 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | 0.025185 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.014656 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.010721 | | 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | -0.008522 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.018792 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.023449 | | 1 1 2 1 | 50 41 1 1 | 112 41 | (-) 5472 | -0.008691 | | 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | 0.007339 | | 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | -0.007500 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.008067 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.010785 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.011524 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.016047 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.017193 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.019602 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.021563 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.015758 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.017062 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.018535 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.021440 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | -0.007619 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.009728 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.011224 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.007918 | | 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | -0.007846 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | -0.008684 | | 4 1 3 1 | 1 41 1 1 | 119 41 | (-) 5479 | -0.010410 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | 0.007535 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | -0.008600 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | 0.007311 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | -0.008682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.196882 Printed all double excitations greater than 0.007035 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259887 7.071885 Converged root to diff. -0.000050 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.035349678965019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0121 % Double Excitation Contribution (+/-): 0.8504 % / 2.1375 % ||T1||/||T2|| : 5.6981 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 | | 0.798557 | | 1 2 | 2 1 | 64 | | -0.272277 | | 1 2 | 3 1 | 65 | | 0.405148 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.036846 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.037566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.196989 Printed all double excitations greater than 0.034571 ******************************************************************************* -------------------------- 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= 0.343221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2615793906 7.1179372985 2 0.3362135088 9.1488349658 3 0.3420087889 9.3065325573 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.033657278754433 @@ 3 2 -106.959023160487078 @@ 3 3 -106.953227880458854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2881 % Double Excitation Contribution : 8.7119 % ||T1||/||T2|| : 3.2371 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 | | 0.785784 | | 1 3 | 2 1 | 80 | | -0.251537 | | 1 3 | 3 1 | 81 | | 0.396575 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.067161 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.063780 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.075817 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.075811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9263 Printed all single excitations greater than 0.191090 Printed all double excitations greater than 0.059032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6378 % Double Excitation Contribution : 8.3622 % ||T1||/||T2|| : 3.3104 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 | | -0.744137 | | 3 1 | 2 2 | 33 | | 0.513148 | | 3 1 | 3 2 | 34 | | 0.227278 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.064712 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.062232 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.065732 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.063129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.191455 Printed all double excitations greater than 0.057835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8077 % Double Excitation Contribution : 8.1923 % ||T1||/||T2|| : 3.3476 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 | | 0.202950 | | 1 3 | 2 1 | 80 | | 0.773209 | | 1 3 | 3 1 | 81 | | 0.251656 | | 1 3 | 4 1 | 82 | | -0.334582 | | 1 3 | 7 1 | 85 | | 0.276431 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | 0.064924 | | 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | 0.061067 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.074716 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | 0.073452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.191633 Printed all double excitations greater than 0.057244 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= 0.342009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261583 7.118028 2 0.336212 9.148782 3 0.342007 9.306476 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 -106.953229955804176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2919 % Double Excitation Contribution : 8.7081 % ||T1||/||T2|| : 3.2378 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 | | 0.785799 | | 1 3 | 2 1 | 80 | | -0.251547 | | 1 3 | 3 1 | 81 | | 0.396591 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.067135 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.063766 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.075790 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.075797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9263 Printed all single excitations greater than 0.191094 Printed all double excitations greater than 0.059019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6378 % Double Excitation Contribution : 8.3622 % ||T1||/||T2|| : 3.3104 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 | | -0.744137 | | 3 1 | 2 2 | 33 | | 0.513148 | | 3 1 | 3 2 | 34 | | 0.227278 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.064712 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.062232 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.065732 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.063129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.191455 Printed all double excitations greater than 0.057835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8078 % Double Excitation Contribution : 8.1922 % ||T1||/||T2|| : 3.3476 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 | | 0.202956 | | 1 3 | 2 1 | 80 | | 0.773206 | | 1 3 | 3 1 | 81 | | 0.251660 | | 1 3 | 4 1 | 82 | | -0.334582 | | 1 3 | 7 1 | 85 | | 0.276430 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 48 2 2 | 59 104 | 13861 | 0.064924 | | 4 1 2 1 | 1 48 1 2 | 63 104 | 13865 | 0.061067 | | 1 1 3 1 | 12 48 1 2 | 90 104 | 13892 | 0.074716 | | 1 1 3 1 | 16 48 1 2 | 94 104 | 13896 | 0.073452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.191633 Printed all double excitations greater than 0.057244 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= 0.336212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261589 7.118207 2 0.336224 9.149127 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.959012426740586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3102 % Double Excitation Contribution : 8.6898 % ||T1||/||T2|| : 3.2416 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 | | 0.785877 | | 1 3 | 2 1 | 80 | | -0.251580 | | 1 3 | 3 1 | 81 | | 0.396639 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.067003 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.063704 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.075675 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.075741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9264 Printed all single excitations greater than 0.191113 Printed all double excitations greater than 0.058957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6591 % Double Excitation Contribution : 8.3409 % ||T1||/||T2|| : 3.3150 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 | | -0.744255 | | 3 1 | 2 2 | 33 | | 0.513185 | | 3 1 | 3 2 | 34 | | 0.227311 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.064563 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.062160 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.065588 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.063059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.191478 Printed all double excitations greater than 0.057761 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261686 7.120838 Converged root to diff. -0.000097 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.033550694077007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5321 % Double Excitation Contribution : 8.4679 % ||T1||/||T2|| : 3.2877 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 | | 0.786881 | | 1 3 | 2 1 | 80 | | -0.251914 | | 1 3 | 3 1 | 81 | | 0.397050 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.065446 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.062933 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.074317 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.075059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9272 Printed all single excitations greater than 0.191345 Printed all double excitations greater than 0.058199 ******************************************************************************* -------------------------- 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= 0.339839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2598240816 7.0701729103 2 0.3344938967 9.1020419394 3 0.3391772594 9.2294827199 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.035412587776548 @@ 3 2 -106.960742772620051 @@ 3 3 -106.956059409966514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9132 % Double Excitation Contribution (+/-): 0.8850 % / 2.2017 % ||T1||/||T2|| : 5.6033 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 | | 0.798231 | | 1 3 | 2 1 | 80 | | -0.271981 | | 1 3 | 3 1 | 81 | | 0.405017 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.037613 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.037971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.196889 Printed all double excitations greater than 0.035138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8997 % Double Excitation Contribution (+/-): 0.9893 % / 2.1111 % ||T1||/||T2|| : 5.5906 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 | | -0.752955 | | 3 1 | 2 2 | 33 | | 0.534115 | | 3 1 | 3 2 | 34 | | 0.243586 | | 3 1 | 4 2 | 35 | | 0.208097 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.008765 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008016 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.010858 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007074 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.008073 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010760 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.017203 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024931 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.032656 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.023639 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031447 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.012932 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.015906 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.007233 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010881 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.016410 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.012684 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024412 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.026301 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.032476 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.018477 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.023522 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027185 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031601 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.011442 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.012919 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013835 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.015978 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.007268 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008572 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010990 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.008497 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.012216 | | 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.009066 | | 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.016708 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.009654 | | 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.008432 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013441 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.016204 | | 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.007685 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.011545 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.017221 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.021593 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.017084 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.021456 | | 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.007622 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011227 | | 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.007172 | | 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007245 | | 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007208 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007918 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.008193 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.012960 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.019144 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.012604 | | 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | -0.007072 | | 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | 0.025212 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.014670 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.010730 | | 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.008526 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.018804 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.023459 | | 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | -0.008695 | | 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.010412 | | 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | 0.007342 | | 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007501 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.010198 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.016416 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.014145 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.021177 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.010417 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.016995 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.018186 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.021579 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.007479 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009830 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.011341 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.008068 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | -0.008606 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.008685 | | 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | -0.007851 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.008688 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.027376 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.011412 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.013758 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.008313 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.010807 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.016076 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.019632 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.015780 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.018552 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009732 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | -0.016300 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023436 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.030088 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.021784 | | 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | -0.007542 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.007315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.196875 Printed all double excitations greater than 0.007043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0934 % Double Excitation Contribution (+/-): 0.8299 % / 2.0768 % ||T1||/||T2|| : 5.7796 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 | | 0.245337 | | 1 3 | 2 1 | 80 | | 0.768359 | | 1 3 | 3 1 | 81 | | 0.251104 | | 1 3 | 4 1 | 82 | | -0.358295 | | 1 3 | 7 1 | 85 | | 0.306467 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.035187 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.035589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.197072 Printed all double excitations greater than 0.034098 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= 0.339177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259817 7.069978 2 0.334487 9.101847 3 0.339171 9.229301 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.956066084138669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9132 % Double Excitation Contribution (+/-): 0.8850 % / 2.2018 % ||T1||/||T2|| : 5.6033 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 | | 0.798233 | | 1 3 | 2 1 | 80 | | -0.271978 | | 1 3 | 3 1 | 81 | | 0.405018 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.037614 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.037971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.196889 Printed all double excitations greater than 0.035138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8997 % Double Excitation Contribution (+/-): 0.9893 % / 2.1111 % ||T1||/||T2|| : 5.5906 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 | | -0.752955 | | 3 1 | 2 2 | 33 | | 0.534115 | | 3 1 | 3 2 | 34 | | 0.243586 | | 3 1 | 4 2 | 35 | | 0.208097 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.008765 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008016 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.010858 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007074 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.008073 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010760 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.017203 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024931 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.032656 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.023639 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031447 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.012932 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.015906 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.007233 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010881 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.016410 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.012684 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024412 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.026301 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.032476 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.018477 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.023522 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027185 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031601 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.011442 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.012919 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013835 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.015978 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.007268 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008572 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010990 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.008497 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.012216 | | 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.009066 | | 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.016708 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.009655 | | 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.008432 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013441 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.016204 | | 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.007685 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.011545 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.017221 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.021593 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.017084 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.021456 | | 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.007622 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011227 | | 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.007172 | | 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007245 | | 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007208 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007918 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.008193 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.012960 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.019144 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.012604 | | 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | -0.007072 | | 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | 0.025212 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.014670 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.010730 | | 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.008526 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.018804 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.023459 | | 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | -0.008695 | | 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.010412 | | 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | 0.007342 | | 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007501 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.010198 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.016416 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.014145 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.021177 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.010417 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.016995 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.018186 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.021579 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.007479 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009830 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.011341 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.008068 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | -0.008606 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.008685 | | 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | -0.007851 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.008688 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.027376 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.011412 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.013758 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.008313 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.010807 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.016076 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.019632 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.015780 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.018552 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009732 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | -0.016300 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023436 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.030088 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.021784 | | 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | -0.007542 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.007315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.196875 Printed all double excitations greater than 0.007043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0934 % Double Excitation Contribution (+/-): 0.8299 % / 2.0768 % ||T1||/||T2|| : 5.7796 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 | | 0.245333 | | 1 3 | 2 1 | 80 | | 0.768361 | | 1 3 | 3 1 | 81 | | 0.251102 | | 1 3 | 4 1 | 82 | | -0.358296 | | 1 3 | 7 1 | 85 | | 0.306468 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.035187 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.035589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.197072 Printed all double excitations greater than 0.034098 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= 0.334487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259837 7.070528 2 0.334509 9.102466 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.960727187160117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9201 % Double Excitation Contribution (+/-): 0.8827 % / 2.1972 % ||T1||/||T2|| : 5.6097 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 | | 0.798273 | | 1 3 | 2 1 | 80 | | -0.271987 | | 1 3 | 3 1 | 81 | | 0.405032 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.037558 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.037943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.196896 Printed all double excitations greater than 0.035099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9065 % Double Excitation Contribution (+/-): 0.9868 % / 2.1067 % ||T1||/||T2|| : 5.5970 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 | | -0.753012 | | 3 1 | 2 2 | 33 | | 0.534122 | | 3 1 | 3 2 | 34 | | 0.243573 | | 3 1 | 4 2 | 35 | | 0.208062 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.008759 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | 0.008012 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | -0.010852 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.007070 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.008070 | | 3 1 1 1 | 27 41 2 1 | 58 41 | (-) 5418 | 0.010758 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | -0.017163 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.024881 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.032600 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.023604 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.031419 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.012925 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.015900 | | 3 1 1 1 | 25 42 1 1 | 25 42 | (-) 5519 | 0.007232 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.010880 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | -0.016371 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.012655 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.024362 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.026248 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.032419 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.018447 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.023487 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.027157 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.031571 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.011435 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.012912 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.013829 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.015971 | | 3 1 1 1 | 25 42 2 1 | 56 42 | (-) 5550 | 0.007266 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.008571 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.010988 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.008484 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.012200 | | 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.009057 | | 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.016694 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.009647 | | 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | -0.008425 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.013434 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.016199 | | 3 1 1 1 | 25 43 1 1 | 25 43 | (-) 5653 | 0.007685 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.011524 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.017193 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.021563 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.017062 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.021440 | | 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | -0.007619 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.011224 | | 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | -0.007169 | | 3 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.007240 | | 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.007202 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.007918 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.008179 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | -0.012936 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.019112 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.012586 | | 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | -0.007063 | | 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | 0.025185 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.014656 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.010721 | | 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | -0.008522 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.018792 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.023449 | | 1 1 3 1 | 34 41 1 1 | 112 41 | (-) 5472 | -0.008691 | | 1 1 3 1 | 41 41 1 1 | 119 41 | (-) 5479 | -0.010410 | | 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | 0.007339 | | 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | -0.007500 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.010177 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.016387 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.014121 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.021147 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.010402 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.016973 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.018170 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.021562 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | -0.007476 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.009826 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.011337 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.008067 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | -0.008600 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | -0.008682 | | 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | -0.007846 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | -0.008684 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.027348 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.011404 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.013753 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.008312 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.010785 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.016047 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.019602 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.015758 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.018535 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.009728 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | -0.016260 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.023386 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.030030 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.021750 | | 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | -0.007535 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | -0.007311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.196882 Printed all double excitations greater than 0.007035 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259887 7.071885 Converged root to diff. -0.000050 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.035349678964991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0121 % Double Excitation Contribution (+/-): 0.8504 % / 2.1375 % ||T1||/||T2|| : 5.6981 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 | | 0.798557 | | 1 3 | 2 1 | 80 | | -0.272277 | | 1 3 | 3 1 | 81 | | 0.405148 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.036846 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.037566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.196989 Printed all double excitations greater than 0.034571 ******************************************************************************* -------------------------- 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= 0.398805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3247119554 8.8358617750 2 0.3260815855 8.8731313072 3 0.3974293392 10.8146024465 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.970524713968743 @@ 4 2 -106.969155083818450 @@ 4 3 -106.897807330087431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6370 % Double Excitation Contribution : 8.3630 % ||T1||/||T2|| : 3.3102 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 | | 0.529643 | | 2 3 | 2 1 | 65 | | -0.360196 | | 3 2 | 1 1 | 33 | | 0.529645 | | 3 2 | 2 1 | 34 | | -0.360197 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.011772 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.024750 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.017681 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025857 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.032930 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.026024 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.014191 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014068 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.013530 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012080 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.013048 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.026033 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.038064 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.050622 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.037456 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.050358 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.023653 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.028020 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013522 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016487 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012811 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.033332 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.014033 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.019001 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.017549 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024657 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.029685 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.023870 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.013053 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012253 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.015552 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.023185 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.015694 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.029699 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.015836 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.012218 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.020941 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.025070 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035583 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.045878 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.033475 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.043091 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.019019 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022491 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013289 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.013399 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.018574 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.014548 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.016222 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028577 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.015462 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.015552 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.023185 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.015694 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.029699 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.026033 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.038064 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.050621 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.037455 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.050358 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.023653 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.028020 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013522 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016487 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012811 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.013399 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.018574 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014548 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.016222 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025857 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.032930 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.026024 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.033332 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.014032 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.019001 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.015836 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.012218 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020941 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.024749 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.017549 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.013053 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012253 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.011772 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.013530 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012079 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.013048 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.025070 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035583 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.045878 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.033475 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.043091 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.019018 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022491 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013289 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024657 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.029685 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.023870 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028577 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015462 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.017681 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.014191 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.191454 Printed all double excitations greater than 0.011568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8296 % Double Excitation Contribution : 8.1704 % ||T1||/||T2|| : 3.3525 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 | | 0.532447 | | 2 3 | 2 1 | 65 | | -0.358575 | | 3 2 | 1 1 | 33 | | -0.532447 | | 3 2 | 2 1 | 34 | | 0.358576 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.011817 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.024863 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.015531 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.024298 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.031830 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.025328 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | 0.012532 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.013220 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.013589 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.012128 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.013101 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.025131 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.037463 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.050385 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.037270 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.050377 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.023738 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.028050 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.013536 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016497 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012840 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.032757 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.013879 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018738 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.017305 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.024298 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.029420 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.023596 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | 0.012532 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012014 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.015618 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.023309 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.015765 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.029847 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.015922 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.012268 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.011514 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.021037 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.025131 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.035688 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.046075 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.033615 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.043334 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.019173 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022626 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013378 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.013318 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.018460 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014467 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.016127 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.028445 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015403 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.015618 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.023309 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.015765 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.029847 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.025131 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037463 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.050385 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.037270 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.050377 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.023738 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.028050 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013536 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016497 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012840 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.013318 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.018460 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014467 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.016127 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024298 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.031830 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.025328 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.032757 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.013879 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018738 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.015922 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.012268 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.011514 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021037 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.024863 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.017305 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.012532 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012014 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.011817 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.013589 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012128 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.013101 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.025131 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035688 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.046075 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.033615 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.043334 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.019173 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022626 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013378 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024298 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.029420 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.023596 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028445 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015403 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.015531 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.012532 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.013220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.191656 Printed all double excitations greater than 0.011434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6000 % Double Excitation Contribution : 8.4000 % ||T1||/||T2|| : 3.3022 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 | | 0.397986 | | 2 3 | 2 1 | 65 | | 0.507762 | | 2 3 | 4 1 | 67 | | 0.194943 | | 3 2 | 1 1 | 33 | | 0.397727 | | 3 2 | 2 1 | 34 | | 0.507426 | | 3 2 | 4 1 | 36 | | 0.194813 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.019226 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.012768 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.011654 | | 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | 0.012482 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.023033 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.036573 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.047082 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.036138 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.016301 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.014684 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.017249 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.014899 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | 0.014157 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.020130 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.028062 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.039449 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.027253 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.038622 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.019752 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.021124 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.012109 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.047621 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.021814 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.026871 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.013039 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015925 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012084 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.020616 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034740 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.042083 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.032685 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.014031 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.014762 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.012394 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.019844 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.023863 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.013034 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.015504 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.019467 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.025141 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.035919 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.023444 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.032864 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.016573 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.016728 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.014331 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.020957 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.015176 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.027640 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.014656 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.012323 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.020294 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.023571 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.040561 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.017150 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.021652 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.012897 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.014730 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.012402 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.019857 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.023878 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.020142 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.028081 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.039475 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.027272 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.038647 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.019764 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.021138 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.012117 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.014341 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.020971 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.015186 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.027658 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.014665 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.012331 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.020308 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.023587 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.036595 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.047113 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.036162 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.047652 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.021829 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.026889 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.013048 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015935 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012092 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.013043 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.015514 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.019238 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.012776 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.011662 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.020630 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.014908 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | 0.014166 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.014040 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.014772 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.019480 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.025157 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.035942 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.023459 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.032886 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.016584 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.016739 | | 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | 0.012490 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034763 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.042111 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.032707 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.040588 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.017162 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.021666 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.012905 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.023049 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.014738 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.016312 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.014693 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.017261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.191416 Printed all double excitations greater than 0.011593 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= 0.397429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324711 8.835832 2 0.326083 8.873157 3 0.397427 10.814548 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 -106.897809339521658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6370 % Double Excitation Contribution : 8.3630 % ||T1||/||T2|| : 3.3102 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 | | 0.529645 | | 2 3 | 2 1 | 65 | | -0.360193 | | 3 2 | 1 1 | 33 | | 0.529648 | | 3 2 | 2 1 | 34 | | -0.360195 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.011772 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.024750 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.017680 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025857 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.032930 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.026024 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.014191 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014068 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.013530 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012080 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.013048 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.026033 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.038064 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.050622 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.037456 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.050359 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.023653 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.028021 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013522 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016487 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012811 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.033332 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.014032 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.019001 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.017549 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024656 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.029685 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.023870 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.013053 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012253 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.015552 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.023186 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.015694 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.029699 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.015836 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.012218 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.020941 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.025070 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035584 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.045878 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.033475 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.043091 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.019019 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022491 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013289 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.013399 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.018574 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.014548 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.016222 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028577 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.015462 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.015552 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.023185 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.015694 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.029699 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.026033 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.038064 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.050621 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.037456 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.050358 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.023653 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.028020 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013522 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016487 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012811 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.013399 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.018574 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014548 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.016222 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025856 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.032930 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.026023 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.033332 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.014032 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.019001 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.015836 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.012218 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020941 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.024750 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.017549 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.013053 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012252 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.011772 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.013530 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012080 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.013048 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.025070 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035583 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.045878 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.033475 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.043091 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.019018 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022491 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013289 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024656 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.029685 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.023870 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028576 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015462 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.017680 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.014191 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.191454 Printed all double excitations greater than 0.011568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8336 % Double Excitation Contribution : 8.1664 % ||T1||/||T2|| : 3.3534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.532467 | | 2 3 | 2 1 | 65 | | -0.358572 | | 3 2 | 1 1 | 33 | | -0.532468 | | 3 2 | 2 1 | 34 | | 0.358573 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.011814 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.024861 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.015524 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.024288 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.031819 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.025318 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | 0.012531 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.013219 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.013586 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.012126 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.013101 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.025119 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.037447 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.050367 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.037261 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.050367 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.023735 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.028049 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.013536 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016499 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012842 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.032748 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.013876 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018735 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.017298 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.024288 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.029410 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.023588 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | 0.012531 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.012014 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.015612 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.023300 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.015759 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.029840 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.015918 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.012265 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.011513 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.021034 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.025119 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.035673 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.046057 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.033605 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.043325 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.019170 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022624 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013379 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.013313 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.018455 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014464 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.016124 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.028437 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015401 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.015612 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.023300 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.015759 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.029840 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.025119 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037447 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.050367 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.037261 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.050367 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.023735 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.028049 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013536 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016499 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012842 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.013312 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.018455 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014464 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.016124 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024288 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.031819 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.025318 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.032748 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.013876 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018735 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.015918 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.012265 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.011513 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.021034 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.024861 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.017298 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.012531 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012014 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.011814 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.013586 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012126 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.013101 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.025119 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035673 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.046057 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.033605 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.043325 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.019170 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022624 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013379 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024288 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.029410 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.023588 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028437 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015401 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.015524 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.012531 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.013219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.191660 Printed all double excitations greater than 0.011431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6000 % Double Excitation Contribution : 8.4000 % ||T1||/||T2|| : 3.3022 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 | | 0.397981 | | 2 3 | 2 1 | 65 | | 0.507765 | | 2 3 | 4 1 | 67 | | 0.194944 | | 3 2 | 1 1 | 33 | | 0.397723 | | 3 2 | 2 1 | 34 | | 0.507428 | | 3 2 | 4 1 | 36 | | 0.194814 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.019225 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.012768 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.011654 | | 4 1 1 1 | 16 6 2 2 | 32 62 | 23722 | 0.012482 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.023033 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.036573 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.047082 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.036139 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | 0.016301 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | 0.014684 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | 0.017249 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.014899 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | 0.014157 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.020129 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.028062 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.039449 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.027253 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.038622 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.019751 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.021124 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.012109 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.047621 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.021814 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.026872 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.013039 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.015925 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012084 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.020616 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034740 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.042083 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.032685 | | 3 1 2 1 | 1 11 1 2 | 33 67 | 24193 | 0.014031 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | 0.014762 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.012394 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.019844 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.023862 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.013034 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.015504 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.019467 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.025141 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.035918 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.023444 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.032864 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.016573 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.016728 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.014331 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.020957 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.015177 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.027640 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.014656 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.012323 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.020294 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.023571 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.040562 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.017151 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.021652 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | -0.012897 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.014730 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.012402 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.019857 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.023878 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.020142 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.028081 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.039475 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.027271 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.038647 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.019764 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.021138 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.012117 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.014341 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.020971 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.015187 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.027658 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.014665 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.012332 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.020308 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.023587 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.036596 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.047113 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.036162 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.047652 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.021829 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.026889 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.013048 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.015935 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012092 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.013043 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.015514 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.019238 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.012776 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.011662 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.020630 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.014908 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | 0.014166 | | 3 2 2 2 | 6 12 1 1 | 38 124 | 29556 | 0.014040 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | 0.014772 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.019480 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.025157 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.035942 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.023459 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.032886 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.016584 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.016739 | | 2 2 3 2 | 5 7 1 1 | 68 119 | 29116 | 0.012490 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034763 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.042111 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.032707 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.040588 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.017162 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.021666 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | -0.012905 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.023049 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.014738 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | 0.016312 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | 0.014693 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | 0.017261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.191416 Printed all double excitations greater than 0.011593 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= 0.326083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324754 8.837016 2 0.326114 8.874018 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.969122506074925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8251 % Double Excitation Contribution : 8.1749 % ||T1||/||T2|| : 3.3515 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 | | 0.530286 | | 2 3 | 2 1 | 65 | | -0.360477 | | 3 2 | 1 1 | 33 | | 0.530286 | | 3 2 | 2 1 | 34 | | -0.360477 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.011694 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.024658 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.017399 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025449 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.032445 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.025698 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.014071 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.013999 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.013493 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012057 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.013074 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.025478 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037306 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.049772 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.036883 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.049926 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.023571 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.027924 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013506 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016492 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012854 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.033069 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.013988 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.018936 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.011528 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.017230 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024200 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.029151 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.023514 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.012931 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012183 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.015159 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.022670 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.015421 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.029256 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.015660 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.012108 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.020793 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.024428 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034715 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.044921 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.032832 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.042608 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.018935 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022385 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013289 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.013112 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.018318 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.014453 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.016160 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028290 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.015393 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.015159 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.022670 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.015421 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.029256 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.025478 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037306 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.049772 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.036883 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.049926 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.023571 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027924 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013506 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016492 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012854 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.013112 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.018318 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014453 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.016160 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025449 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.032445 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.025698 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.033069 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.013988 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018936 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011528 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.015660 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.012108 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020793 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.024658 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.017230 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.012931 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012183 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.011694 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.013493 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012057 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.013074 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.024428 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034715 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.044921 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.032832 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042608 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.018935 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022385 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013289 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024200 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.029151 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.023514 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028290 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015393 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.017399 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.014071 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.013999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.191651 Printed all double excitations greater than 0.011437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0228 % Double Excitation Contribution : 7.9772 % ||T1||/||T2|| : 3.3964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.533089 | | 2 3 | 2 1 | 65 | | -0.358838 | | 3 2 | 1 1 | 33 | | -0.533088 | | 3 2 | 2 1 | 34 | | 0.358838 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 12 1 1 1 | 90 1 | 90 | -0.011320 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.011320 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.011320 | | 3 1 1 2 | 1 44 1 1 | 1 106 | 14071 | -0.011320 | | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.011736 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.024774 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.015127 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.023821 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.031325 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.024983 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | 0.012410 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | 0.013162 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | 0.013550 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.012104 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | -0.013126 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.024472 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.036647 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.049516 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.036684 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049938 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | -0.023655 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.027954 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | -0.013521 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.016505 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012885 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.032486 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.013832 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.018667 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.011361 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.016972 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.023821 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.028875 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.023228 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | 0.012410 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | 0.011951 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.015228 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.022796 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.015490 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.029406 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.015746 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | -0.012157 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | 0.011428 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.020890 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.024472 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.034802 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.045103 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.032963 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042846 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | -0.019087 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022521 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.013381 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.013035 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.018207 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.014371 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.016064 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.028152 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.015330 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.015228 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.022796 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.015490 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.029406 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.024472 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036647 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.049516 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.036684 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.049938 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.023655 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027954 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013521 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016505 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012885 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.013035 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.018207 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014371 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.016064 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.023821 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.031325 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.024983 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.032486 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.013832 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018667 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011361 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.015746 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.012157 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.011428 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020890 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.024774 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.016972 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.012410 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.011951 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.011736 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.013550 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012104 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.013126 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.024472 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034802 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.045103 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.032963 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042846 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.019087 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022521 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013381 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023821 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.028875 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.023228 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028152 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015330 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.015127 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.012410 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.013162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.191857 Printed all double excitations greater than 0.011298 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.324754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324754 8.837001 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.970482844249247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8282 % Double Excitation Contribution : 8.1718 % ||T1||/||T2|| : 3.3522 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 | | 0.530285 | | 2 3 | 2 1 | 65 | | -0.360488 | | 3 2 | 1 1 | 33 | | 0.530285 | | 3 2 | 2 1 | 34 | | -0.360487 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | 0.011691 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.024654 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.017393 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.025440 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.032440 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.025693 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.014072 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014000 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.013491 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.012055 | | 3 1 2 1 | 14 4 1 2 | 46 60 | 23548 | 0.013072 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.025463 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037288 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.049753 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.036873 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.049918 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.023567 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.027922 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.013506 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.016493 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012854 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.033067 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.013986 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.018936 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.011529 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.017223 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.024193 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.029146 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.023509 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.012933 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012184 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.015154 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.022659 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | 0.015413 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | 0.029247 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.015654 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.012104 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | -0.020789 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.024414 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034701 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.044904 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.032823 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.042601 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.018931 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.022385 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.013291 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.013109 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.018315 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.014451 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.016159 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028289 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.015393 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.015154 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.022659 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.015413 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.029247 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.025463 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037288 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.049753 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.036873 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.049918 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.023567 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.027922 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.013506 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.016493 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012854 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.013109 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.018315 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.014451 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.016159 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.025440 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.032440 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.025693 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.033067 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.013986 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.018936 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.011529 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.015654 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.012104 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.020789 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.024654 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.017223 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.012933 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012184 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.011691 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.013491 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.012055 | | 2 2 3 2 | 19 5 1 1 | 82 117 | 28942 | 0.013072 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.024414 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034701 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.044904 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.032823 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042601 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.018931 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.022385 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.013291 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.024193 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.029146 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.023509 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028289 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.015393 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.017393 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.014072 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.191654 Printed all double excitations greater than 0.011435 ******************************************************************************* -------------------------- 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= 0.397730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3221782843 8.7669170785 2 0.3258291983 8.8662635019 3 0.3965962475 10.7919328664 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.973058385022952 @@ 4 2 -106.969407471030522 @@ 4 3 -106.898640421854040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2752 % Double Excitation Contribution (+/-): 0.6651 % / 2.0597 % ||T1||/||T2|| : 5.9750 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 | | 0.533565 | | 2 3 | 2 1 | 65 | | -0.375714 | | 3 2 | 1 1 | 33 | | 0.533565 | | 3 2 | 2 1 | 34 | | -0.375714 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.010804 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.012463 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008050 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012562 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.016588 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.013125 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007019 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007552 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.006798 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012517 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018671 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.025148 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.018616 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025223 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.011904 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.014081 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006806 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008309 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017163 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.007345 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009849 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.006920 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011239 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.009403 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.014457 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.007185 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011750 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.007336 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.007816 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.010529 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.011616 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.007352 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.007903 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.013406 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.014929 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.006979 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.007953 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009238 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010546 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011395 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008821 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016967 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.018035 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.022492 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.012782 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.016424 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018543 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021448 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.008164 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.009547 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009409 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011246 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006669 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.006907 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.008412 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.009686 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006624 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007592 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007256 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008473 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012184 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014502 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007928 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007336 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.007816 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.010529 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.011616 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.007352 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.007903 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.013406 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.014929 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.012517 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018671 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.025148 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.018616 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025223 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.011904 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014081 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006806 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008309 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.006907 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.008412 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.009686 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006624 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007592 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007256 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008473 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012562 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.016588 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.013125 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017163 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.007345 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009849 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.006979 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.007953 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009238 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010546 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.010804 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012463 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008821 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.006920 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.018035 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.009403 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.012782 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007185 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.008164 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009409 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.006798 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011395 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016967 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.022492 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.016424 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021448 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.009547 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011246 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006669 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011239 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014457 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011750 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014502 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007928 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008050 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.007019 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007552 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018543 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.197256 Printed all double excitations greater than 0.006603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1531 % Double Excitation Contribution (+/-): 0.7012 % / 2.1457 % ||T1||/||T2|| : 5.8418 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 | | 0.546783 | | 2 3 | 2 1 | 65 | | -0.369048 | | 3 2 | 1 1 | 33 | | -0.546784 | | 3 2 | 2 1 | 34 | | 0.369049 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011078 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.012772 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008996 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.013152 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.016848 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013267 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | -0.007177 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007247 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.006976 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.013413 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.019618 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.026125 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.019324 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.026024 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.012245 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014489 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.006994 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008533 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.017113 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.007247 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009768 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.006892 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.011239 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.009657 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.014337 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007412 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.011715 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.007550 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.008038 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.010826 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.011953 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.007560 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.008113 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.013782 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.015334 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.007158 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.008171 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009470 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010809 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.011770 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.009418 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.017514 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.018994 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.023184 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.013456 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.016904 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.019460 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.022023 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.008465 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.009775 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009834 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011511 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006802 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.006809 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.008295 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.009536 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007465 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007129 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.008315 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.012503 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014289 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007782 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007550 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.008038 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.010826 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.011953 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.007560 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.008113 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.013782 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.015334 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.013413 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019618 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.026125 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.019324 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.026024 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.012245 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014489 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006994 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008533 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.006809 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.008295 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.009536 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007465 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007129 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008315 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.013152 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.016848 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.013267 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017113 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.007247 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009768 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.007158 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.008171 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009470 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010809 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011078 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012772 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009418 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.006892 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.018994 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.009657 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013456 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007412 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.008465 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009834 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.006976 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011770 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017514 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.023184 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.016904 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.022023 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.009775 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011511 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006802 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011239 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014337 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011715 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014289 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007782 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008996 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.007177 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007247 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.019460 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.197133 Printed all double excitations greater than 0.006749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9486 % Double Excitation Contribution (+/-): 0.8711 % / 2.1803 % ||T1||/||T2|| : 5.6366 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 | | 0.423755 | | 2 3 | 2 1 | 65 | | 0.508273 | | 2 3 | 4 1 | 67 | | 0.202310 | | 3 2 | 1 1 | 33 | | 0.423811 | | 3 2 | 2 1 | 34 | | 0.508347 | | 3 2 | 4 1 | 36 | | 0.202339 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008940 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010233 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.012278 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017132 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.023465 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.017501 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.008347 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.008749 | | 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | -0.007210 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010361 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015585 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.021055 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.014875 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.020654 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.010461 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.011290 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.023686 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.010970 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.013385 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007967 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.011882 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015244 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.018859 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.020910 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008697 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.015417 | | 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.007354 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.009661 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.010543 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.011632 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.012693 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.007252 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.008272 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009540 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.023691 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014666 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.018046 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.019218 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015346 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.013119 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.015985 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.017665 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.007606 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.008757 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007618 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.008987 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | 0.007210 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.009450 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.010456 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.007609 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.012227 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.013840 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.007327 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.008829 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.010163 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.010147 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.011810 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.017177 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020043 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.007338 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.008645 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.008875 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.010729 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.009660 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.010541 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.011631 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.012691 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010359 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015583 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.021053 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.014873 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.020651 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.010459 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011289 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | 0.007209 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.009449 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.010455 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.007608 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.012226 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.013838 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.007326 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.008828 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.010161 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.010146 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.011808 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017129 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.023462 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.017499 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.023683 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.010968 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.013383 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007966 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007251 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008271 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008939 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010232 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.023687 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.011881 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.018044 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.018856 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015344 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008696 | | 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | -0.007209 | | 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.007353 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.007605 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.007336 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007617 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.008874 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009538 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014664 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.019215 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.013117 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.017662 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.008755 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.008986 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015241 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.020907 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.015415 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020041 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.008643 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.010727 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.012276 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.008346 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.008747 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.015983 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.017174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.196925 Printed all double excitations greater than 0.006987 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= 0.396596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322167 8.766620 2 0.325818 8.865963 3 0.396584 10.791605 Converged root to diff. 0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.898652470760879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2752 % Double Excitation Contribution (+/-): 0.6651 % / 2.0597 % ||T1||/||T2|| : 5.9750 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 | | 0.533573 | | 2 3 | 2 1 | 65 | | -0.375705 | | 3 2 | 1 1 | 33 | | 0.533573 | | 3 2 | 2 1 | 34 | | -0.375706 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.010804 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.012463 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.008049 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012562 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.016588 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.013125 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.007019 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007552 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.006799 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012517 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018671 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.025149 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.018616 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.025223 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.011904 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.014081 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006806 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008309 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017163 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.007345 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009848 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.006920 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011239 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.009403 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.014457 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.007184 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011750 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.007336 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.007817 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.010530 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.011616 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.007352 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.007903 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.013406 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.014929 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.006979 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.007954 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009238 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010546 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011395 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008822 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016968 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.018035 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.022492 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.012782 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.016424 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018543 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021448 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.008164 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.009547 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009409 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011247 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006669 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.006907 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.008412 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.009686 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006623 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007592 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007255 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008473 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012184 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014502 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007928 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007336 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.007817 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.010530 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.011616 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.007352 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.007903 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.013406 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.014929 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.012517 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018671 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.025149 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.018616 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025223 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.011904 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014081 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006806 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008309 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.006907 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.008412 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.009686 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006623 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007592 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007255 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008473 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012562 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.016588 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.013125 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017163 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.007345 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009848 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.006979 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.007954 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009238 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010546 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.010804 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012463 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008822 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.006920 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.018035 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.009403 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.012782 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007184 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.008164 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009409 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.006799 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011395 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016968 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.022492 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.016424 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021448 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.009547 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011247 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006669 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011239 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014457 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011750 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014502 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007928 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008049 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.007019 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007552 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018543 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.197256 Printed all double excitations greater than 0.006603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1531 % Double Excitation Contribution (+/-): 0.7012 % / 2.1457 % ||T1||/||T2|| : 5.8418 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 | | 0.546783 | | 2 3 | 2 1 | 65 | | -0.369048 | | 3 2 | 1 1 | 33 | | -0.546784 | | 3 2 | 2 1 | 34 | | 0.369049 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011078 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.012772 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008996 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.013152 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.016848 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013267 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | -0.007177 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007247 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.006976 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.013413 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.019618 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.026125 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.019324 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.026024 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.012245 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014489 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.006994 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008533 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.017113 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.007247 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009768 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.006892 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.011239 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.009657 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.014337 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007412 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.011715 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.007550 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.008038 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.010826 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.011953 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.007560 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.008113 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.013782 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.015334 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.007158 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.008171 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009470 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010809 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.011770 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.009418 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.017514 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.018994 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.023184 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.013456 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.016904 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.019460 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.022023 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.008465 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.009775 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009834 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011511 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006802 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.006809 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.008295 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.009536 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007465 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007129 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.008315 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.012503 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014289 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007782 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007550 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.008038 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.010826 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.011953 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.007560 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.008113 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.013782 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.015334 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.013413 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019618 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.026125 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.019324 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.026024 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.012245 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014489 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006994 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008533 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.006809 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.008295 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.009536 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007465 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007129 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008315 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.013152 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.016848 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.013267 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017113 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.007247 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009768 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.007158 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.008171 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009470 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010809 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011078 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012772 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009418 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.006892 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.018994 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.009657 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013456 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007412 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.008465 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009834 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.006976 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011770 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017514 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.023184 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.016904 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.022023 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.009775 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011511 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006802 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011239 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014337 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011715 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014289 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007782 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008996 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.007177 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007247 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.019460 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.197133 Printed all double excitations greater than 0.006749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9486 % Double Excitation Contribution (+/-): 0.8711 % / 2.1803 % ||T1||/||T2|| : 5.6367 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 | | 0.423743 | | 2 3 | 2 1 | 65 | | 0.508280 | | 2 3 | 4 1 | 67 | | 0.202313 | | 3 2 | 1 1 | 33 | | 0.423800 | | 3 2 | 2 1 | 34 | | 0.508355 | | 3 2 | 4 1 | 36 | | 0.202342 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.008940 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010233 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.012278 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017132 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.023465 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.017502 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | -0.008347 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | -0.008749 | | 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | -0.007211 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010360 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.015585 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.021055 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.014874 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.020653 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.010460 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.011290 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.023686 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.010970 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.013386 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.007967 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.011882 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015244 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.018859 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.020911 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008698 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.015417 | | 3 1 2 1 | 4 11 1 2 | 36 67 | (-) 24196 | -0.007354 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.009661 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.010543 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.011632 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.012693 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.007252 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.008272 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009539 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.023691 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014666 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.018046 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.019217 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015346 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.013119 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.015985 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.017664 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.007606 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.008756 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007618 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.008987 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | 0.007210 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.009451 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.010456 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.007609 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.012228 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.013840 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.007327 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.008829 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.010163 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.010147 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.011810 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.017177 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.020044 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.007338 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.008645 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.008876 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.010729 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.009660 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.010541 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.011630 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.012691 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010359 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.015583 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.021052 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.014872 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.020651 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.010459 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011288 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | 0.007209 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.009449 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.010455 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.007608 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.012226 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.013838 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.007326 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.008828 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.010161 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.010146 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.011808 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017129 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.023462 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.017499 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.023683 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.010969 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.013384 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.007966 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.007251 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.008270 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.008939 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010231 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.023687 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.011881 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.018043 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.018856 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015344 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008696 | | 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | -0.007209 | | 3 2 2 2 | 9 12 1 1 | 41 124 | (-) 29559 | -0.007353 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.007605 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.007337 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007617 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.008874 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009538 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014664 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.019215 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.013117 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.017662 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.008755 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.008986 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015242 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.020908 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.015415 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.020041 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.008644 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.010727 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.012276 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | -0.008346 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | -0.008747 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.015983 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.017174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.196925 Printed all double excitations greater than 0.006987 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= 0.325818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322166 8.766586 2 0.325846 8.866722 Converged root to diff. -0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.969390615258419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3451 % Double Excitation Contribution (+/-): 0.6465 % / 2.0084 % ||T1||/||T2|| : 6.0553 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 | | 0.533825 | | 2 3 | 2 1 | 65 | | -0.375788 | | 3 2 | 1 1 | 33 | | 0.533825 | | 3 2 | 2 1 | 34 | | -0.375788 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.010751 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.012412 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.007838 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012306 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.016318 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.012940 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006933 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007509 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.006778 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.006580 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012182 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018250 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.024699 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.018311 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024991 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.011858 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.014024 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006794 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008306 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017019 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.007321 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009810 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.006680 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010959 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.009180 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.014170 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.007043 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011552 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.007117 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.007619 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.010263 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.011359 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.007204 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.007766 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.013167 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.014703 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.006888 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.007863 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009157 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010468 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011007 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008547 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016492 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.017572 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.021996 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.012479 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.016085 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018279 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021196 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.008115 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.009502 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009350 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011188 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006666 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.006764 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.008275 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.009554 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006573 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007543 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007222 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008440 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012025 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014352 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006556 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007890 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007117 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.007619 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.010263 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.011359 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.007204 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.007766 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.013167 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.014703 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.012182 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018250 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.024699 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.018311 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024991 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.011858 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014024 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006794 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008306 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.006764 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.008275 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.009554 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006573 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007543 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007222 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008440 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012306 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.016318 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.012940 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017019 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.007321 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009810 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.006888 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.007863 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009157 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010468 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.010751 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012412 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008547 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.006680 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.017572 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.009180 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.012479 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007043 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.008115 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009350 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006556 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.006778 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.006580 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011007 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016492 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.021996 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.016085 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021196 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.009502 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011188 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006666 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010959 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014170 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011552 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014352 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007890 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.007838 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.006933 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007509 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018279 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.197327 Printed all double excitations greater than 0.006518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2253 % Double Excitation Contribution (+/-): 0.6813 % / 2.0935 % ||T1||/||T2|| : 5.9194 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 | | 0.547097 | | 2 3 | 2 1 | 65 | | -0.369087 | | 3 2 | 1 1 | 33 | | -0.547097 | | 3 2 | 2 1 | 34 | | 0.369087 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011024 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.012720 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008839 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.012925 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.016587 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013089 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | -0.007106 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | -0.007208 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | -0.006954 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | 0.006737 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.013111 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.019212 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.025672 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.019018 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025785 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | 0.012195 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.014432 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | 0.006984 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008534 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016968 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.007220 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.009728 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.010971 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.009430 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.014055 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.007271 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.011523 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.007325 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007834 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.010552 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.011687 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.007405 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.007969 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.013536 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.015100 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.007064 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.008078 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.009386 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.010728 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.011379 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.009130 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.017033 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.018513 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.022678 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.013143 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.016559 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.019188 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021763 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | -0.008413 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | 0.009728 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009773 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011451 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.006800 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.006664 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.008155 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.009402 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007413 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007093 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.008279 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.012342 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014137 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.006704 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.007743 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007325 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.007834 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.010552 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.011687 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.007405 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.007969 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.013536 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.015100 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.013111 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019212 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.025672 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.019018 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025785 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.012195 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014432 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006984 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008534 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.006664 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.008155 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.009402 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007413 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007093 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008279 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012925 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.016587 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.013089 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016968 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.007220 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009728 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.007064 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.008078 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009386 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010728 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011024 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012720 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009130 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.018513 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.009430 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.013143 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007271 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.008413 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009773 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006704 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.006954 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.006737 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011379 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017033 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.022678 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.016559 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021763 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.009728 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011451 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006800 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010971 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014055 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011523 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014137 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007743 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.008839 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.007106 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007208 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.019188 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.197206 Printed all double excitations greater than 0.006663 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322187 8.767147 Converged root to diff. -0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.973049941000724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3489 % Double Excitation Contribution (+/-): 0.6454 % / 2.0056 % ||T1||/||T2|| : 6.0597 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 | | 0.533808 | | 2 3 | 2 1 | 65 | | -0.375813 | | 3 2 | 1 1 | 33 | | 0.533808 | | 3 2 | 2 1 | 34 | | -0.375813 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.010745 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.012406 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.007826 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012294 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.016306 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.012932 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006932 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007508 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.006773 | | 3 1 2 1 | 14 4 1 2 | 46 60 | (-) 23548 | -0.006575 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.012161 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018229 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.024675 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.018296 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.024977 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.011851 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.014020 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.006793 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.008305 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017011 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.007317 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.009807 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.006676 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010949 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.009170 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.014158 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.007034 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.011542 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.007110 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.007611 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.010251 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.011343 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | 0.007194 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | -0.007755 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | 0.013156 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | -0.014690 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.006881 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.007856 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | -0.009150 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | 0.010461 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.010993 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008536 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016471 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.017550 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.021970 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.012467 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.016072 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.018267 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.021183 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.008109 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.009496 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.009347 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011185 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | 0.006665 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.006758 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.008269 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.009548 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.006568 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.007537 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.007218 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.008436 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.012016 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.014344 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.006552 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.007887 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007110 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.007611 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.010251 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.011343 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.007194 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.007755 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.013156 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.014690 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.012161 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018229 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.024675 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.018296 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024977 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.011851 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.014020 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.006793 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008305 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.006758 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.008269 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.009548 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.006568 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007537 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007218 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008436 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012294 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.016306 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.012932 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017011 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.007317 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.009807 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.006881 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.007856 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.009150 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.010461 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.010745 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012406 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.008536 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.006676 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.017550 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.009170 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.012467 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.007034 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.008109 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009347 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.006552 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.006773 | | 2 2 3 2 | 19 5 1 1 | 82 117 | (-) 28942 | -0.006575 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.010993 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016471 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.021970 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.016072 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021183 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.009496 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011185 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.006665 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010949 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014158 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011542 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014344 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.007887 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.007826 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.006932 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007508 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018267 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.197331 Printed all double excitations greater than 0.006513 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9848941273 Total MP2 energy: -107.2895356944 Total CC2 energy: -107.2932861729 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2353716 | 6.40479 | 51658.092 | 92.18 | | ^1A1 | 2 | 0.2953253 | 8.03621 | 64816.408 | 92.52 | | ^1A1 | 3 | 0.3013834 | 8.20106 | 66146.007 | 91.50 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2345331 | 6.38197 | 51474.071 | 96.86 | | ^3A1 | 2 | 0.2902537 | 7.89821 | 63703.329 | 97.48 | | ^3A1 | 3 | 0.2938882 | 7.99711 | 64501.007 | 97.32 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2303930 | 6.26931 | 50565.421 | 92.16 | | ^1B1 | 2 | 0.3014480 | 8.20282 | 66160.185 | 92.23 | | ^1B1 | 3 | 0.3096506 | 8.42602 | 67960.449 | 92.31 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2298131 | 6.25353 | 50438.138 | 97.17 | | ^3B1 | 2 | 0.3004515 | 8.17570 | 65941.472 | 96.98 | | ^3B1 | 3 | 0.3077052 | 8.37309 | 67533.493 | 97.16 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2303930 | 6.26931 | 50565.421 | 92.16 | | ^1B2 | 2 | 0.3014480 | 8.20282 | 66160.185 | 92.23 | | ^1B2 | 3 | 0.3096506 | 8.42602 | 67960.449 | 92.31 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2298131 | 6.25353 | 50438.138 | 97.17 | | ^3B2 | 2 | 0.3004515 | 8.17570 | 65941.472 | 96.98 | | ^3B2 | 3 | 0.3077052 | 8.37309 | 67533.493 | 97.16 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2953255 | 8.03622 | 64816.450 | 92.23 | | ^1A2 | 2 | 0.2965373 | 8.06919 | 65082.407 | 92.47 | | ^1A2 | 3 | 0.3616795 | 9.84180 | 79379.467 | 91.94 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2938863 | 7.99705 | 64500.584 | 97.32 | | ^3A2 | 2 | 0.2962739 | 8.06202 | 65024.600 | 97.19 | | ^3A2 | 3 | 0.3610199 | 9.82385 | 79234.718 | 96.99 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0579145860 2 ^1A1 -106.9979608849 3 ^1A1 -106.9919027845 1 ^3A1 -107.0587530477 2 ^3A1 -107.0030324480 3 ^3A1 -106.9993979593 1 ^1B1 -107.0628931615 2 ^1B1 -106.9918381850 3 ^1B1 -106.9836355793 1 ^3B1 -107.0634731054 2 ^3B1 -106.9928347167 3 ^3B1 -106.9855809364 1 ^1B2 -107.0628931615 2 ^1B2 -106.9918381850 3 ^1B2 -106.9836355793 1 ^3B2 -107.0634731054 2 ^3B2 -106.9928347167 3 ^3B2 -106.9855809364 1 ^1A2 -106.9979606954 2 ^1A2 -106.9967489071 3 ^1A2 -106.9316067050 1 ^3A2 -106.9993998863 2 ^3A2 -106.9970122950 3 ^3A2 -106.9322662319 Total SCF energy: -106.9848941273 Total RSTAR energy: -107.2932861729 Total CCSD energy: -107.2850988861 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2756864 | 7.50181 | 60506.171 | 95.41 | | ^1A1 | 2 | 0.3256583 | 8.86161 | 71473.736 | 95.30 | | ^1A1 | 3 | 0.3413849 | 9.28955 | 74925.319 | 95.16 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2736478 | 7.44634 | 60058.748 | 98.37 | | ^3A1 | 2 | 0.3163241 | 8.60762 | 69425.105 | 98.63 | | ^3A1 | 3 | 0.3222857 | 8.76984 | 70733.532 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2639287 | 7.18187 | 57925.657 | 95.20 | | ^1B1 | 2 | 0.3390379 | 9.22569 | 74410.214 | 95.45 | | ^1B1 | 3 | 0.3432206 | 9.33951 | 75328.209 | 95.34 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2612130 | 7.10797 | 57329.615 | 98.43 | | ^3B1 | 2 | 0.3367212 | 9.16265 | 73901.754 | 98.45 | | ^3B1 | 3 | 0.3398390 | 9.24749 | 74586.044 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2639287 | 7.18187 | 57925.657 | 95.20 | | ^1B2 | 2 | 0.3390379 | 9.22569 | 74410.214 | 95.45 | | ^1B2 | 3 | 0.3432206 | 9.33951 | 75328.209 | 95.34 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2612130 | 7.10797 | 57329.615 | 98.43 | | ^3B2 | 2 | 0.3367212 | 9.16265 | 73901.754 | 98.45 | | ^3B2 | 3 | 0.3398390 | 9.24749 | 74586.044 | 98.46 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3256594 | 8.86164 | 71473.985 | 95.16 | | ^1A2 | 2 | 0.3269711 | 8.89734 | 71761.866 | 95.39 | | ^1A2 | 3 | 0.3988054 | 10.85205 | 87527.671 | 95.30 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3222849 | 8.76982 | 70733.358 | 98.53 | | ^3A2 | 2 | 0.3265194 | 8.88504 | 71662.718 | 98.46 | | ^3A2 | 3 | 0.3977304 | 10.82280 | 87291.739 | 98.43 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0094124830 2 ^1A1 -106.9594405817 3 ^1A1 -106.9437140115 1 ^3A1 -107.0114510919 2 ^3A1 -106.9687748292 3 ^3A1 -106.9628131956 1 ^1B1 -107.0211701728 2 ^1B1 -106.9460610014 3 ^1B1 -106.9418783068 1 ^3B1 -107.0238859360 2 ^3B1 -106.9483777150 3 ^3B1 -106.9452598611 1 ^1B2 -107.0211701728 2 ^1B2 -106.9460610014 3 ^1B2 -106.9418783068 1 ^3B2 -107.0238859360 2 ^3B2 -106.9483777150 3 ^3B2 -106.9452598611 1 ^1A2 -106.9594394468 2 ^1A2 -106.9581277620 3 ^1A2 -106.8862934684 1 ^3A2 -106.9628139888 2 ^3A2 -106.9585795159 3 ^3A2 -106.8873684551 Total SCF energy: -106.9848941273 Total RSTAR energy: -107.2850988861 Total CC3 energy: -107.2952366693 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2714426 | 7.38633 | 59574.760 | 91.33 | | ^1A1 | 2 | 0.3247527 | 8.83697 | 71274.979 | 92.11 | | ^1A1 | 3 | 0.3376674 | 9.18840 | 74109.425 | 90.84 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2699156 | 7.34478 | 59239.615 | 96.56 | | ^3A1 | 2 | 0.3171658 | 8.63052 | 69609.855 | 97.52 | | ^3A1 | 3 | 0.3221806 | 8.76698 | 70710.475 | 97.35 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2616860 | 7.12084 | 57433.432 | 91.53 | | ^1B1 | 2 | 0.3362242 | 9.14913 | 73792.691 | 91.66 | | ^1B1 | 3 | 0.3420067 | 9.30648 | 75061.797 | 91.81 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2598870 | 7.07188 | 57038.601 | 97.01 | | ^3B1 | 2 | 0.3345095 | 9.10247 | 73416.345 | 96.91 | | ^3B1 | 3 | 0.3391706 | 9.22930 | 74439.338 | 97.09 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2616860 | 7.12084 | 57433.432 | 91.53 | | ^1B2 | 2 | 0.3362242 | 9.14913 | 73792.691 | 91.66 | | ^1B2 | 3 | 0.3420067 | 9.30648 | 75061.797 | 91.81 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2598870 | 7.07188 | 57038.601 | 97.01 | | ^3B2 | 2 | 0.3345095 | 9.10247 | 73416.345 | 96.91 | | ^3B2 | 3 | 0.3391706 | 9.22930 | 74439.338 | 97.09 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3247538 | 8.83700 | 71275.225 | 91.83 | | ^1A2 | 2 | 0.3261142 | 8.87402 | 71573.785 | 92.02 | | ^1A2 | 3 | 0.3974273 | 10.81455 | 87225.216 | 91.60 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3221867 | 8.76715 | 70711.813 | 97.35 | | ^3A2 | 2 | 0.3258461 | 8.86672 | 71514.942 | 97.23 | | ^3A2 | 3 | 0.3965842 | 10.79160 | 87040.170 | 96.95 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0237940881 2 ^1A1 -106.9704839674 3 ^1A1 -106.9575692825 1 ^3A1 -107.0253211192 2 ^3A1 -106.9780708308 3 ^3A1 -106.9730560344 1 ^1B1 -107.0335506941 2 ^1B1 -106.9590124267 3 ^1B1 -106.9532299558 1 ^3B1 -107.0353496790 2 ^3B1 -106.9607271872 3 ^3B1 -106.9560660841 1 ^1B2 -107.0335506941 2 ^1B2 -106.9590124267 3 ^1B2 -106.9532299558 1 ^3B2 -107.0353496790 2 ^3B2 -106.9607271872 3 ^3B2 -106.9560660841 1 ^1A2 -106.9704828442 2 ^1A2 -106.9691225061 3 ^1A2 -106.8978093395 1 ^3A2 -106.9730499410 2 ^3A2 -106.9693906153 3 ^3A2 -106.8986524708 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 23721.070 6020.422 Date and time (Linux) : Wed Jan 22 23:42:52 2020 Host name : nazare074.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 hours 35 minutes 28 seconds Total wall time used in DALTON: 1 hour 40 minutes 22 seconds Date and time (Linux) : Wed Jan 22 23:42:52 2020 Host name : nazare074.cluster