************************************************************************ *************** 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 22:05:00 2020 Host name : nazare072.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 3.200 ******************************************************************* *********** 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 0.86303006 Isotope 1 3 : 0.00000000 0.00000000 -2.33696994 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 12.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.3369699437 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8630300563 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 : 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.693367 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 14.692485 0.000000 1.000000 0.000000 IC 14.692485 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 34397.11 MHz ( 1.147364 cm-1) @ Nuclear repulsion energy : 8.437500000000 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 0.75636068 1.92247695 6.41269286 Time used in DERHAM is 0.68 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 4.95 seconds Total CPU time used in HERMIT: 5.85 seconds Total wall time used in HERMIT: 1.79 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 -26.383055 -2.489585 -1.599807 -0.725455 -0.182713 -0.108584 Huckel EWMO eigenvalues for symmetry : 2 -0.735088 -0.124912 Huckel EWMO eigenvalues for symmetry : 3 -0.735088 -0.124912 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 22:05:02 2020 Host name : nazare072.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 0.56 seconds @ 1 -106.878530255 1.82D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.975103 @ MULPOP Li 0.90; F -0.90; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.958886729 9.53D-01 -8.04D-02 4 1 1 0 Virial theorem: -V/T = 2.016568 @ MULPOP Li 0.59; F -0.59; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.985397856 7.70D-02 -2.65D-02 4 1 1 0 Virial theorem: -V/T = 2.001701 @ MULPOP Li 0.60; F -0.60; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.986036277 2.29D-02 -6.38D-04 4 1 1 0 Virial theorem: -V/T = 2.000762 @ MULPOP Li 0.59; F -0.59; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -106.986097129 3.78D-03 -6.09D-05 4 1 1 0 Virial theorem: -V/T = 2.000961 @ MULPOP Li 0.58; F -0.58; ----------------------------------------------------------------------------- @ 6 -106.986100714 7.58D-04 -3.59D-06 4 1 1 0 Virial theorem: -V/T = 2.000955 @ MULPOP Li 0.58; F -0.58; ----------------------------------------------------------------------------- @ 7 -106.986100835 1.57D-04 -1.21D-07 4 1 1 0 Virial theorem: -V/T = 2.000955 @ MULPOP Li 0.58; F -0.58; ----------------------------------------------------------------------------- @ 8 -106.986100837 3.14D-05 -1.89D-09 4 1 1 0 Virial theorem: -V/T = 2.000957 @ MULPOP Li 0.58; F -0.58; ----------------------------------------------------------------------------- @ 9 -106.986100837 5.74D-06 -1.51D-10 4 1 1 0 Virial theorem: -V/T = 2.000957 @ MULPOP Li 0.58; F -0.58; ----------------------------------------------------------------------------- @ 10 -106.986100837 9.76D-07 -6.71D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.986100837356 9.76D-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 -26.10236260 -2.45203373 -1.36233615 -0.48251327 -0.01153649 0.04864622 0.05367945 0.13200702 0.16423481 0.17842489 0.22661557 0.33719374 0.41279959 0.45049924 0.48297569 0.50368281 0.62557622 0.68992528 0.79487715 0.84756524 0.98566022 1.12181285 1.22009761 1.23154651 2 B1 -0.46177763 0.03011874 0.10170649 0.19958638 0.28009454 0.45610205 0.48209349 0.58785532 0.65184176 0.91733261 1.00498908 1.23704051 1.33777842 1.34879553 1.44829146 1.48155193 1.96601613 2.43755332 2.77065401 4.28078391 4.73931177 3 B2 -0.46177763 0.03011874 0.10170649 0.19958638 0.28009454 0.45610205 0.48209349 0.58785532 0.65184176 0.91733261 1.00498908 1.23704051 1.33777842 1.34879553 1.44829146 1.48155193 1.96601613 2.43755332 2.77065401 4.28078391 4.73931177 4 A2 0.16423481 0.45049924 0.50368281 0.98566022 1.22009761 1.23154651 1.33780785 1.96305739 2.08831185 4.83432825 5.69518870 12.14698947 12.14959628 15.21161947 15.51170466 31.72515373 E(LUMO) : -0.01153649 au (symmetry 1) - E(HOMO) : -0.46177763 au (symmetry 3) ------------------------------------------ gap : 0.45024114 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.829 1.121 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.986100837356 @ Nuclear repulsion: 8.437500000000 @ Electronic energy: -115.423600837356 @ Final gradient norm: 0.000000976040 Date and time (Linux) : Wed Jan 22 22:05:03 2020 Host name : nazare072.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 1.0042 -0.0252 0.0093 -0.0050 -0.0406 0.0440 2 Li :s 0.0000 0.0132 0.0367 -0.1236 -0.1274 0.0670 0.0369 3 Li :s 0.0002 0.0276 0.0431 -0.2976 -7.4600 -23.4211 27.9347 4 Li :s 0.0001 -0.0004 0.0312 0.2475 13.1559 42.1089 -49.5302 5 Li :s -0.0000 0.0001 -0.0013 -0.0081 -2.0932 -4.1393 5.3492 6 Li :pz 0.0000 -0.0236 0.0170 -0.0585 0.0266 -0.0295 0.0159 7 Li :pz 0.0002 0.0419 0.0299 -0.0936 0.1260 0.3148 0.2529 8 Li :pz -0.0000 0.0034 0.0045 0.0212 0.0817 -1.1897 -0.3553 9 Li :pz 0.0000 -0.0008 -0.0006 0.0028 0.3901 1.2368 0.8148 10 Li :dxx 0.0000 -0.0005 -0.0022 0.0041 0.0265 0.0752 -0.0095 11 Li :dyy 0.0000 -0.0005 -0.0022 0.0041 0.0265 0.0752 -0.0095 12 Li :dzz -0.0000 -0.0023 0.0050 -0.0098 -0.0066 -0.0055 -0.1434 13 Li :dxx -0.0001 -0.0060 -0.0103 0.0288 -0.1256 -0.3755 0.0638 14 Li :dyy -0.0001 -0.0060 -0.0103 0.0288 -0.1256 -0.3755 0.0638 15 Li :dzz 0.0002 -0.0082 0.0020 -0.0186 0.0291 0.0752 0.7069 16 Li :dxx -0.0000 -0.0003 -0.0048 -0.0344 -1.4245 -4.5500 5.5152 17 Li :dyy -0.0000 -0.0003 -0.0048 -0.0344 -1.4245 -4.5500 5.5152 18 Li :dzz -0.0000 -0.0001 -0.0018 -0.0075 -1.4993 -4.6946 5.2133 19 Li :fxxz 0.0000 -0.0026 -0.0015 0.0081 -0.0014 -0.0172 -0.0083 20 Li :fyyz 0.0000 -0.0026 -0.0015 0.0081 -0.0014 -0.0172 -0.0083 22 Li :fxxz -0.0000 -0.0038 -0.0017 -0.0006 0.0036 0.0191 0.0092 23 Li :fyyz -0.0000 -0.0038 -0.0017 -0.0006 0.0036 0.0191 0.0092 24 Li :fzzz 0.0000 -0.0036 0.0005 0.0074 0.0055 0.0431 0.0219 25 Li :g500 0.0000 0.0002 0.0003 -0.0015 0.0063 0.0178 0.0062 26 Li :g500 0.0000 0.0005 0.0007 -0.0029 0.0125 0.0357 0.0123 27 Li :g500 -0.0000 0.0008 -0.0002 0.0017 0.0013 0.0065 -0.0345 28 Li :g500 0.0000 0.0002 0.0003 -0.0015 0.0063 0.0178 0.0062 29 Li :g500 -0.0000 0.0008 -0.0002 0.0017 0.0013 0.0065 -0.0345 30 Li :g500 -0.0000 0.0003 0.0007 0.0011 -0.0048 -0.0080 -0.0384 31 F :s 1.0018 -0.0002 -0.0084 -0.0001 -0.0001 -0.0018 -0.0007 32 F :s 0.0069 0.0144 0.9391 0.0598 0.0206 -0.0416 -0.0339 33 F :s 0.0001 -0.0004 0.0092 0.0064 0.0032 0.0223 0.0093 34 F :s -0.0025 -0.0006 -0.0126 -0.0029 0.0127 0.0603 0.0354 35 F :s -0.0036 0.0046 -0.0229 0.0416 -0.0538 -0.4221 -0.2396 36 F :pz -0.0021 -0.0093 -0.0219 0.9167 -0.0285 0.0242 -0.0158 37 F :pz 0.0011 0.0023 0.0022 0.0009 0.0062 0.0246 0.0132 38 F :pz 0.0010 -0.0074 -0.0094 -0.0442 -0.0272 -0.1148 -0.0587 39 F :pz 0.0006 0.0000 0.0120 0.0457 0.0220 0.1475 0.0812 46 F :dxx 0.0002 -0.0005 0.0067 0.0037 0.0040 0.0278 0.0141 47 F :dyy 0.0002 -0.0005 0.0067 0.0037 0.0040 0.0278 0.0141 48 F :dzz 0.0003 0.0013 0.0090 -0.0024 0.0042 0.0252 0.0122 52 F :fxxz -0.0000 0.0008 0.0009 0.0046 0.0026 0.0111 0.0059 53 F :fyyz -0.0000 0.0008 0.0009 0.0046 0.0026 0.0111 0.0059 54 F :fzzz -0.0000 0.0005 0.0004 0.0056 0.0027 0.0121 0.0061 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0492 0.0000 -0.0807 0.0255 -0.0467 0.0167 -0.0000 2 Li :s -0.0647 0.0000 -0.3279 0.0998 -0.0239 -0.2270 -0.0000 3 Li :s -27.8098 -0.0000 -59.2833 -10.0467 -46.5500 52.7670 0.0000 4 Li :s 48.6657 0.0000 101.8352 15.7572 80.2226 -93.7546 -0.0000 5 Li :s -3.7288 -0.0000 -6.6002 -1.1760 -4.1431 4.4263 0.0000 6 Li :pz 0.0227 -0.0000 0.0401 0.0100 -0.0904 0.0045 0.0000 7 Li :pz -0.1227 0.0000 0.8427 -2.5185 -0.9525 -2.0283 -0.0000 8 Li :pz 1.5806 0.0000 -1.3229 2.2618 1.5952 1.0997 -0.0000 9 Li :pz -0.9001 -0.0000 0.5480 -0.7523 -0.5116 -0.3057 0.0000 10 Li :dxx 0.1569 0.3967 0.0427 -0.2566 0.1406 0.3665 -0.8435 11 Li :dyy 0.1569 -0.3967 0.0427 -0.2566 0.1406 0.3665 0.8435 12 Li :dzz -0.1714 -0.0000 0.1145 0.3904 -0.4982 -0.2937 0.0000 13 Li :dxx -0.7245 -1.7787 -0.2785 1.2583 -0.7633 -1.5134 3.9063 14 Li :dyy -0.7245 1.7787 -0.2785 1.2583 -0.7633 -1.5134 -3.9063 15 Li :dzz 0.8406 0.0000 -0.5586 -2.7809 2.4592 0.5900 -0.0000 16 Li :dxx -5.2168 0.8969 -11.9031 -2.1996 -9.5874 12.0480 -0.8385 17 Li :dyy -5.2168 -0.8969 -11.9031 -2.1996 -9.5874 12.0480 0.8385 18 Li :dzz -6.1231 -0.0000 -11.6737 -0.7049 -10.4038 11.4265 0.0000 19 Li :fxxz 0.0204 0.0156 -0.0294 0.0564 0.0373 0.0325 0.0752 20 Li :fyyz 0.0204 -0.0156 -0.0294 0.0564 0.0373 0.0325 -0.0752 21 Li :fzzz 0.0280 0.0000 -0.0248 -0.0504 0.0476 -0.0347 -0.0000 22 Li :fxxz -0.0889 -0.0485 0.0698 0.1428 -0.1484 0.1926 -0.2898 23 Li :fyyz -0.0889 0.0485 0.0698 0.1428 -0.1484 0.1926 0.2898 24 Li :fzzz -0.0547 -0.0000 0.0868 -0.2005 -0.1527 -0.3035 0.0000 25 Li :g500 0.0435 0.1355 -0.0035 -0.0882 0.0410 0.1359 -0.2942 26 Li :g500 0.0870 -0.0000 -0.0071 -0.1764 0.0821 0.2717 0.0000 27 Li :g500 -0.0292 0.1350 0.0195 0.0872 -0.1516 0.0781 -0.2898 28 Li :g500 0.0435 -0.1355 -0.0035 -0.0882 0.0410 0.1359 0.2942 29 Li :g500 -0.0292 -0.1350 0.0195 0.0872 -0.1516 0.0781 0.2898 30 Li :g500 -0.0695 -0.0000 0.0251 0.1226 -0.1948 -0.1141 -0.0000 31 F :s 0.0013 0.0000 -0.0028 0.0080 0.0041 0.0164 -0.0000 32 F :s -0.0547 0.0000 0.0051 -0.1017 0.1292 0.1155 -0.0000 33 F :s -0.0128 -0.0000 0.0351 -0.1347 -0.0322 -0.2040 0.0000 34 F :s 0.0562 0.0000 0.0632 -0.5391 0.0614 -0.4871 -0.0000 35 F :s -0.2413 -0.0000 -0.4486 3.4999 0.0751 3.9258 0.0000 36 F :pz 0.0673 -0.0000 -0.0636 -0.0641 -0.1282 -0.0680 0.0000 37 F :pz 0.0089 0.0000 0.0337 -0.0798 0.0164 -0.0059 -0.0000 38 F :pz -0.0471 0.0000 -0.1505 0.3895 -0.0814 0.0410 -0.0000 39 F :pz 0.1478 0.0000 0.1309 -1.2999 0.0826 -1.0573 -0.0000 43 F :dxx -0.0003 0.0003 0.0025 -0.0113 -0.0019 -0.0156 0.0000 44 F :dyy -0.0003 -0.0003 0.0025 -0.0113 -0.0019 -0.0156 -0.0000 45 F :dzz -0.0017 -0.0000 0.0027 -0.0072 -0.0036 -0.0142 0.0000 46 F :dxx 0.0069 0.0024 0.0339 -0.1987 -0.0098 -0.2365 0.0041 47 F :dyy 0.0069 -0.0024 0.0339 -0.1987 -0.0098 -0.2365 -0.0041 48 F :dzz -0.0104 -0.0000 0.0392 -0.1484 -0.0341 -0.2147 0.0000 52 F :fxxz 0.0040 0.0003 0.0144 -0.0397 0.0065 -0.0061 0.0001 53 F :fyyz 0.0040 -0.0003 0.0144 -0.0397 0.0065 -0.0061 -0.0001 54 F :fzzz 0.0057 -0.0000 0.0152 -0.0423 0.0094 -0.0051 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.0204 -0.0152 0.0647 -0.0250 0.1064 -0.0293 -0.0000 2 Li :px -0.0443 -0.1654 -0.3080 0.1073 1.6546 -0.1701 0.0000 3 Li :px -0.0353 0.4989 2.0829 -0.8171 -2.7117 0.1854 -0.0000 4 Li :px 0.0038 -1.2456 -1.2968 0.3178 0.9414 -0.0520 -0.0000 5 Li :dxz -0.0205 0.1159 -0.1778 -0.8430 0.2623 1.3984 -0.0000 6 Li :dxz 0.0258 -0.5022 0.7516 3.7959 -1.3178 -6.4316 0.0000 7 Li :dxz -0.0385 0.2644 -0.5216 -1.7933 0.3386 1.4513 -0.0000 8 Li :fxxx 0.0010 0.0092 0.0296 -0.0030 -0.0761 0.0429 -0.0809 9 Li :fxyy 0.0010 0.0092 0.0296 -0.0030 -0.0761 0.0429 0.2428 10 Li :fxzz -0.0053 0.0102 0.0266 -0.0564 -0.0753 -0.1410 -0.0000 11 Li :fxxx 0.0020 -0.0237 -0.0653 0.0036 0.1948 -0.1447 0.2623 12 Li :fxyy 0.0020 -0.0237 -0.0653 0.0036 0.1948 -0.1447 -0.7870 13 Li :fxzz -0.0047 -0.0212 -0.0593 0.1314 0.1889 0.5852 0.0000 14 Li :g500 -0.0020 0.0391 -0.0583 -0.2884 0.0934 0.4883 -0.0074 15 Li :g500 -0.0020 0.0391 -0.0583 -0.2884 0.0934 0.4883 0.0221 16 Li :g500 -0.0046 0.0398 -0.0585 -0.2929 0.0944 0.4926 -0.0000 17 F :px -0.9210 0.0577 -0.0822 0.1853 -0.0838 0.0301 -0.0000 18 F :px 0.0054 -0.0009 -0.0001 0.0420 -0.0038 -0.0193 -0.0000 19 F :px 0.0139 0.0049 0.0020 -0.2133 0.0146 0.0722 0.0000 20 F :px -0.0597 0.0059 -0.0140 0.1495 -0.0447 -0.1848 -0.0000 23 F :dxz 0.0085 0.0030 -0.0023 -0.0223 -0.0095 0.0126 0.0000 27 F :fxxx -0.0019 -0.0006 -0.0001 0.0229 -0.0020 -0.0087 0.0000 28 F :fxyy -0.0019 -0.0006 -0.0001 0.0229 -0.0020 -0.0087 -0.0001 29 F :fxzz -0.0032 -0.0007 -0.0006 0.0250 0.0001 -0.0014 -0.0000 Orbital 8 9 10 11 1 Li :px -0.1006 0.3268 0.0048 -0.0549 2 Li :px -0.4496 -0.2947 -0.6600 0.0254 3 Li :px -0.3147 2.3574 -0.1056 -0.0251 4 Li :px 0.0934 -0.6378 0.0322 -0.0001 5 Li :dxz 1.4318 0.1360 -0.7088 -3.0028 6 Li :dxz -6.6197 -0.9629 1.9056 11.4234 7 Li :dxz 0.8884 0.1300 -0.8143 -1.2109 8 Li :fxxx -0.0858 0.1593 0.0264 -0.0269 9 Li :fxyy -0.0858 0.1593 0.0264 -0.0269 10 Li :fxzz 0.2387 0.2385 -0.1291 0.2127 11 Li :fxxx 0.2744 -0.4371 0.0788 0.0273 12 Li :fxyy 0.2744 -0.4371 0.0788 0.0273 13 Li :fxzz -0.8422 -0.6854 -0.5673 0.1431 14 Li :g500 0.4839 0.0552 -0.2399 -1.0333 15 Li :g500 0.4839 0.0552 -0.2399 -1.0333 16 Li :g500 0.4931 0.0605 -0.3031 -1.0371 17 F :px 0.2827 0.0605 -0.3614 0.2271 18 F :px 0.1625 0.0422 0.8768 -0.4086 19 F :px -0.6789 -0.1665 -3.9737 1.8337 20 F :px 1.0550 0.2886 3.2980 -1.3265 23 F :dxz 0.0361 0.0124 -0.0827 0.0225 24 F :fxxx 0.0016 0.0000 0.0171 -0.0073 25 F :fxyy 0.0016 0.0000 0.0171 -0.0073 26 F :fxzz 0.0033 0.0012 0.0153 -0.0062 27 F :fxxx 0.0684 0.0167 0.4027 -0.1817 28 F :fxyy 0.0684 0.0167 0.4027 -0.1817 29 F :fxzz 0.0608 0.0131 0.4101 -0.1911 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.0204 -0.0152 0.0647 -0.0250 0.1064 -0.0293 -0.0000 2 Li :py -0.0443 -0.1654 -0.3080 0.1073 1.6546 -0.1701 0.0000 3 Li :py -0.0353 0.4989 2.0829 -0.8171 -2.7117 0.1854 -0.0000 4 Li :py 0.0038 -1.2456 -1.2968 0.3178 0.9414 -0.0520 -0.0000 5 Li :dyz -0.0205 0.1159 -0.1778 -0.8430 0.2623 1.3984 -0.0000 6 Li :dyz 0.0258 -0.5022 0.7516 3.7959 -1.3178 -6.4316 0.0000 7 Li :dyz -0.0385 0.2644 -0.5216 -1.7933 0.3386 1.4513 -0.0000 8 Li :fxxy 0.0010 0.0092 0.0296 -0.0030 -0.0761 0.0429 0.2428 9 Li :fyyy 0.0010 0.0092 0.0296 -0.0030 -0.0761 0.0429 -0.0809 10 Li :fyzz -0.0053 0.0102 0.0266 -0.0564 -0.0753 -0.1410 -0.0000 11 Li :fxxy 0.0020 -0.0237 -0.0653 0.0036 0.1948 -0.1447 -0.7870 12 Li :fyyy 0.0020 -0.0237 -0.0653 0.0036 0.1948 -0.1447 0.2623 13 Li :fyzz -0.0047 -0.0212 -0.0593 0.1314 0.1889 0.5852 0.0000 14 Li :g500 -0.0020 0.0391 -0.0583 -0.2884 0.0934 0.4883 0.0221 15 Li :g500 -0.0020 0.0391 -0.0583 -0.2884 0.0934 0.4883 -0.0074 16 Li :g500 -0.0046 0.0398 -0.0585 -0.2929 0.0944 0.4926 -0.0000 17 F :py -0.9210 0.0577 -0.0822 0.1853 -0.0838 0.0301 -0.0000 18 F :py 0.0054 -0.0009 -0.0001 0.0420 -0.0038 -0.0193 -0.0000 19 F :py 0.0139 0.0049 0.0020 -0.2133 0.0146 0.0722 0.0000 20 F :py -0.0597 0.0059 -0.0140 0.1495 -0.0447 -0.1848 -0.0000 23 F :dyz 0.0085 0.0030 -0.0023 -0.0223 -0.0095 0.0126 0.0000 27 F :fxxy -0.0019 -0.0006 -0.0001 0.0229 -0.0020 -0.0087 -0.0001 28 F :fyyy -0.0019 -0.0006 -0.0001 0.0229 -0.0020 -0.0087 0.0000 29 F :fyzz -0.0032 -0.0007 -0.0006 0.0250 0.0001 -0.0014 -0.0000 Orbital 8 9 10 11 1 Li :py -0.1006 0.3268 0.0048 -0.0549 2 Li :py -0.4496 -0.2947 -0.6600 0.0254 3 Li :py -0.3147 2.3574 -0.1056 -0.0251 4 Li :py 0.0934 -0.6378 0.0322 -0.0001 5 Li :dyz 1.4318 0.1360 -0.7088 -3.0028 6 Li :dyz -6.6197 -0.9629 1.9056 11.4234 7 Li :dyz 0.8884 0.1300 -0.8143 -1.2109 8 Li :fxxy -0.0858 0.1593 0.0264 -0.0269 9 Li :fyyy -0.0858 0.1593 0.0264 -0.0269 10 Li :fyzz 0.2387 0.2385 -0.1291 0.2127 11 Li :fxxy 0.2744 -0.4371 0.0788 0.0273 12 Li :fyyy 0.2744 -0.4371 0.0788 0.0273 13 Li :fyzz -0.8422 -0.6854 -0.5673 0.1431 14 Li :g500 0.4839 0.0552 -0.2399 -1.0333 15 Li :g500 0.4839 0.0552 -0.2399 -1.0333 16 Li :g500 0.4931 0.0605 -0.3031 -1.0371 17 F :py 0.2827 0.0605 -0.3614 0.2271 18 F :py 0.1625 0.0422 0.8768 -0.4086 19 F :py -0.6789 -0.1665 -3.9737 1.8337 20 F :py 1.0550 0.2886 3.2980 -1.3265 23 F :dyz 0.0361 0.0124 -0.0827 0.0225 24 F :fxxy 0.0016 0.0000 0.0171 -0.0073 25 F :fyyy 0.0016 0.0000 0.0171 -0.0073 26 F :fyzz 0.0033 0.0012 0.0153 -0.0062 27 F :fxxy 0.0684 0.0167 0.4027 -0.1817 28 F :fyyy 0.0684 0.0167 0.4027 -0.1817 29 F :fyzz 0.0608 0.0131 0.4101 -0.1911 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.7934 1.6869 0.7805 3.0984 0.0877 0.0000 0.2563 2 Li :dxy -3.5573 -7.8126 -3.6934 -11.5292 -0.3371 -0.0000 -0.9440 3 Li :dxy 1.7937 1.6770 0.7192 1.4502 0.0386 0.0000 0.1002 4 Li :fxyz 0.0312 -0.1504 0.3625 -0.1533 0.2697 -0.0000 1.5434 5 Li :fxyz -0.0969 0.5796 -1.1398 0.0838 -0.2043 -0.0000 -1.0205 6 Li :g500 0.2711 0.5885 0.2710 1.0741 0.1383 -0.2887 0.0785 7 Li :g500 0.2711 0.5885 0.2710 1.0741 0.1383 0.2887 0.0785 8 Li :g500 0.2700 0.5796 0.3008 1.0837 -0.6018 0.0000 0.1599 10 F :dxy 0.0006 -0.0001 -0.0044 0.0006 -0.0044 -0.0000 0.0121 11 F :dxy 0.0049 -0.0082 -0.0012 0.0038 -0.0425 0.0000 0.1174 13 F :fxyz 0.0006 -0.0002 0.0063 0.0006 -0.0282 -0.0000 0.0082 Orbital 8 9 10 1 Li :dxy -0.8249 -0.0808 0.1414 2 Li :dxy 9.9249 0.6468 -0.4390 3 Li :dxy -0.9600 -0.0533 0.0422 4 Li :fxyz 0.0244 -0.3785 0.2450 5 Li :fxyz -0.0075 -0.0315 -0.1311 6 Li :g500 -1.0976 -0.0333 0.0299 7 Li :g500 -1.0976 -0.0333 0.0299 8 Li :g500 -1.0803 -0.4499 0.1374 9 F :dxy -0.0010 0.0021 -0.0275 10 F :dxy -0.0058 0.1214 -0.0265 11 F :dxy -0.0517 1.2243 -0.0090 12 F :fxyz 0.0011 -0.0003 -0.0932 13 F :fxyz -0.0072 0.0099 1.0529 14 F :g500 0.0009 -0.0269 -0.0188 15 F :g500 0.0009 -0.0269 -0.0188 16 F :g500 0.0013 -0.0263 -0.0197 Total CPU time used in SIRIUS : 2.92 seconds Total wall time used in SIRIUS : 1.15 seconds Date and time (Linux) : Wed Jan 22 22:05:03 2020 Host name : nazare072.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 -26.1024 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4520 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 : -107.2953002423382856 Iter. 1: Coupled cluster CC2 energy : -107.2951093683126231 Iter. 2: Coupled cluster CC2 energy : -107.2986090548295124 Iter. 3: Coupled cluster CC2 energy : -107.2999512414347407 Iter. 4: Coupled cluster CC2 energy : -107.2998653215598068 Iter. 5: Coupled cluster CC2 energy : -107.2998455006689369 Iter. 6: Coupled cluster CC2 energy : -107.2998910127458316 Iter. 7: Coupled cluster CC2 energy : -107.2998987919626330 Iter. 8: Coupled cluster CC2 energy : -107.2998954989781879 Iter. 9: Coupled cluster CC2 energy : -107.2998953189773914 Iter. 10: Coupled cluster CC2 energy : -107.2998950222661847 Iter. 11: Coupled cluster CC2 energy : -107.2998948856565846 Iter. 12: Coupled cluster CC2 energy : -107.2998949320854649 Iter. 13: Coupled cluster CC2 energy : -107.2998949419983461 CC2 energy converged to within 0.10D-07 is -107.299894941998 Final 2-norm of the CC vector function: 1.30066837D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9861008374 Total MP2 energy: -107.2953002423 Total CC2 energy: -107.2998949420 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 37954 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.144 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2076481003 5.6503922378 2 0.2546600674 6.9296529380 3 0.2587948898 7.0421671780 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.092246841696848 @@ 1 2 -107.045234874561629 @@ 1 3 -107.041100052194693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4517 % Double Excitation Contribution : 8.5483 % ||T1||/||T2|| : 3.2708 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 | | 0.841271 | | 1 1 | 2 2 | 58 | | -0.402370 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.062712 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.077842 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.062285 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.077842 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.062285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.191261 Printed all double excitations greater than 0.058475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6691 % Double Excitation Contribution : 8.3309 % ||T1||/||T2|| : 3.3172 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 | | 0.572595 | | 2 2 | 2 1 | 114 | | -0.319476 | | 3 3 | 1 1 | 144 | | -0.572595 | | 3 3 | 2 1 | 145 | | 0.319476 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.067680 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.067680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.191488 Printed all double excitations greater than 0.057727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5259 % Double Excitation Contribution : 9.4741 % ||T1||/||T2|| : 3.0911 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 | | 0.590430 | | 2 2 | 2 1 | 114 | | -0.297039 | | 3 3 | 1 1 | 144 | | 0.590430 | | 3 3 | 2 1 | 145 | | -0.297039 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.068586 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.068586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.190290 Printed all double excitations greater than 0.061560 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.144 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2064770719 5.6185269347 2 0.2510143073 6.8304467571 3 0.2538600196 6.9078825291 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.093417870074020 @@ 1 2 -107.048880634734985 @@ 1 3 -107.046034922390120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6749 % Double Excitation Contribution (+/-): 1.2018 % / 2.1232 % ||T1||/||T2|| : 5.3921 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 | | 0.856602 | | 1 1 | 2 2 | 58 | | -0.417438 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.039529 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.039529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.196647 Printed all double excitations greater than 0.036469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0960 % Double Excitation Contribution (+/-): 1.1705 % / 1.7334 % ||T1||/||T2|| : 5.7824 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 | | 0.572306 | | 2 2 | 2 1 | 114 | | -0.337004 | | 3 3 | 1 1 | 144 | | 0.572306 | | 3 3 | 2 1 | 145 | | -0.337004 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | 0.006839 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.008005 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.008781 | | 2 1 2 1 | 1 23 1 1 | 113 23 | (+) 6351 | 0.007112 | | 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | -0.008273 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.008935 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.010483 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.010960 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.008971 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.009493 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | -0.007551 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | 0.008236 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.013217 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.013811 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.007660 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.008031 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.017275 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.018349 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.009203 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.009762 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.010653 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.011194 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.006903 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.007180 | | 2 1 2 1 | 1 15 1 2 | 113 71 | (-) 6399 | 0.006975 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.012469 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.013473 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007152 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.007702 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.014292 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.015157 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008293 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.008733 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | -0.007131 | | 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | 0.006839 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | -0.008005 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.008781 | | 3 1 3 1 | 1 23 1 1 | 144 23 | (+) 10319 | 0.007112 | | 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.008273 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.008935 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.010483 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.010960 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.008971 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.009493 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.007551 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.008236 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.013217 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.013811 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.007660 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.008031 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.017275 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.018349 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.009203 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.009762 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.010653 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.011194 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.006903 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.007180 | | 3 1 3 1 | 1 15 1 2 | 144 71 | (-) 10367 | 0.006975 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.012469 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.013473 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007152 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007702 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.014292 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.015157 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008293 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.008733 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | -0.007131 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.010618 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.027761 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.011285 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.023685 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.019101 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.010638 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007982 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.007448 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.012592 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.013333 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.009922 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.026324 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.022308 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.009215 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.026847 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.024103 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.011840 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.009740 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.018975 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.020622 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.015080 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.016664 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.008118 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.009180 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.007095 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.022308 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.009215 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.017300 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.015495 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.010906 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.008720 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.010619 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.011549 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.007464 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.008573 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.026847 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.024103 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.015495 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.010906 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.009573 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.011840 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.009740 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.008720 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018975 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.020622 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.010619 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011549 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.015080 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.016664 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.007464 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.008573 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.008118 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.009180 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.007095 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.010618 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.027761 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.011285 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.023685 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.019101 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.010638 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007982 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.007448 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.012592 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.013333 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.009922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.197075 Printed all double excitations greater than 0.006816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9542 % Double Excitation Contribution (+/-): 0.9194 % / 2.1265 % ||T1||/||T2|| : 5.6420 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 | | -0.583922 | | 2 2 | 2 1 | 114 | | 0.330542 | | 3 3 | 1 1 | 144 | | 0.583922 | | 3 3 | 2 1 | 145 | | -0.330542 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | -0.007081 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | 0.008172 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.009022 | | 2 1 2 1 | 1 23 1 1 | 113 23 | (+) 6351 | -0.007279 | | 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | 0.008466 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | 0.006984 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.007886 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.010491 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.011453 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.009098 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.009814 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (+) 6391 | 0.007731 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.008535 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.013354 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.014308 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.007347 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.008128 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.017598 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.018901 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.008955 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.009732 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.010837 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.011505 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.007165 | | 2 1 2 1 | 1 15 1 2 | 113 71 | (-) 6399 | -0.007157 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.012742 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.013822 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.007014 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.007629 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.014617 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.015523 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.008155 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.008621 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (+) 6412 | -0.006981 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | 0.007280 | | 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | 0.007081 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | -0.008172 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.009022 | | 3 1 3 1 | 1 23 1 1 | 144 23 | (+) 10319 | 0.007279 | | 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.008466 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.006984 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.007886 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.010491 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.011453 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.009098 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.009814 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (+) 10359 | -0.007731 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.008535 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.013354 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.014308 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.007347 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.008128 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.017598 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.018901 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.008955 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.009732 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.010837 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.011505 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.007165 | | 3 1 3 1 | 1 15 1 2 | 144 71 | (-) 10367 | 0.007157 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.012742 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.013822 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007014 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.007629 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.014617 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.015523 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008155 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.008621 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (+) 10380 | 0.006981 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | -0.007280 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.011215 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.028887 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.011710 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024355 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.019576 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.010893 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.008153 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.007610 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.012783 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.013277 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.009785 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.029396 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.009079 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.024702 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.023426 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.029696 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.009409 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.013113 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.019878 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.020925 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.015908 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.016653 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.008705 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.009033 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.009079 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.024702 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.018866 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.010360 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.016551 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.009463 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.010886 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.011257 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.007818 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.007955 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.023426 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.029696 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.010360 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.016551 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.009784 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.009409 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.013113 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.009463 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.019878 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.020925 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.010886 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.011257 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.015908 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.016653 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.007818 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.007955 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.008705 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.009033 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.011215 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.028887 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.011710 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.024355 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.019576 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.010893 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.008153 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.007610 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.012783 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.013277 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.009785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.196931 Printed all double excitations greater than 0.006981 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1924100700 5.2357443402 2 0.2705198006 7.3612182297 3 0.2728221829 7.4238692386 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.107484872013515 @@ 2 2 -107.029375141430577 @@ 2 3 -107.027072759145511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2493 % Double Excitation Contribution : 8.7507 % ||T1||/||T2|| : 3.2292 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 | | 0.839167 | | 1 2 | 2 1 | 64 | | -0.400606 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.061603 | | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.089931 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.069716 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.077781 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.061274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.191049 Printed all double excitations greater than 0.059163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5971 % Double Excitation Contribution : 8.4029 % ||T1||/||T2|| : 3.3016 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 | | 0.805282 | | 2 1 | 2 2 | 33 | | -0.458688 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.077350 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.059671 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.075752 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.059158 | | 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | -0.060937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.191413 Printed all double excitations greater than 0.057976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5421 % Double Excitation Contribution : 8.4579 % ||T1||/||T2|| : 3.2899 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 | | -0.198764 | | 1 2 | 2 1 | 64 | | -0.289501 | | 1 2 | 3 1 | 65 | | -0.795846 | | 1 2 | 4 1 | 66 | | -0.293189 | | 1 2 | 7 1 | 69 | | -0.246795 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | 0.074850 | | 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | 0.087503 | | 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | 0.065322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.191355 Printed all double excitations greater than 0.058165 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1920006173 5.2246025654 2 0.2696965156 7.3388155065 3 0.2707907278 7.3685905346 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.107894324717691 @@ 2 2 -107.030198426381304 @@ 2 3 -107.029104214200615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7617 % Double Excitation Contribution (+/-): 1.0398 % / 2.1986 % ||T1||/||T2|| : 5.4663 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 | | 0.858573 | | 1 2 | 2 1 | 64 | | -0.415436 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.044996 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.036392 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.039736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.196735 Printed all double excitations greater than 0.035991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8130 % Double Excitation Contribution (+/-): 1.0774 % / 2.1096 % ||T1||/||T2|| : 5.5116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 65 | | -0.205495 | | 2 1 | 1 2 | 32 | | 0.788995 | | 2 1 | 2 2 | 33 | | -0.459406 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.037172 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.037032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.196787 Printed all double excitations greater than 0.035704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8406 % Double Excitation Contribution (+/-): 1.0246 % / 2.1348 % ||T1||/||T2|| : 5.5364 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 | | -0.213183 | | 1 2 | 2 1 | 64 | | -0.285834 | | 1 2 | 3 1 | 65 | | -0.773554 | | 1 2 | 4 1 | 66 | | -0.302190 | | 1 2 | 7 1 | 69 | | -0.267512 | | 2 1 | 1 2 | 32 | | -0.215264 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.036233 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.040563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.196815 Printed all double excitations greater than 0.035549 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1924100700 5.2357443402 2 0.2705198006 7.3612182297 3 0.2728221829 7.4238692386 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.107484872013501 @@ 3 2 -107.029375141430577 @@ 3 3 -107.027072759145497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2493 % Double Excitation Contribution : 8.7507 % ||T1||/||T2|| : 3.2292 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 | | 0.839167 | | 1 3 | 2 1 | 80 | | -0.400606 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.077781 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.061274 | | 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.061603 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.089931 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.069716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.191049 Printed all double excitations greater than 0.059163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5971 % Double Excitation Contribution : 8.4029 % ||T1||/||T2|| : 3.3016 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 | | 0.805282 | | 3 1 | 2 2 | 33 | | -0.458688 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.075752 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.059158 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.077350 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.059671 | | 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | -0.060937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.191413 Printed all double excitations greater than 0.057976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5421 % Double Excitation Contribution : 8.4579 % ||T1||/||T2|| : 3.2899 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 | | -0.198764 | | 1 3 | 2 1 | 80 | | -0.289501 | | 1 3 | 3 1 | 81 | | -0.795846 | | 1 3 | 4 1 | 82 | | -0.293189 | | 1 3 | 7 1 | 85 | | -0.246795 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | 0.074850 | | 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | 0.087503 | | 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | 0.065322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.191355 Printed all double excitations greater than 0.058165 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1920006173 5.2246025654 2 0.2696965156 7.3388155065 3 0.2707907278 7.3685905346 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.107894324717662 @@ 3 2 -107.030198426381304 @@ 3 3 -107.029104214200629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7617 % Double Excitation Contribution (+/-): 1.0398 % / 2.1986 % ||T1||/||T2|| : 5.4663 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 | | 0.858573 | | 1 3 | 2 1 | 80 | | -0.415436 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.039736 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.044996 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.036392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.196735 Printed all double excitations greater than 0.035991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8130 % Double Excitation Contribution (+/-): 1.0774 % / 2.1096 % ||T1||/||T2|| : 5.5116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 81 | | -0.205495 | | 3 1 | 1 2 | 32 | | 0.788995 | | 3 1 | 2 2 | 33 | | -0.459406 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.037032 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.037172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.196787 Printed all double excitations greater than 0.035704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8406 % Double Excitation Contribution (+/-): 1.0246 % / 2.1348 % ||T1||/||T2|| : 5.5364 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 | | -0.213183 | | 1 3 | 2 1 | 80 | | -0.285834 | | 1 3 | 3 1 | 81 | | -0.773554 | | 1 3 | 4 1 | 82 | | -0.302190 | | 1 3 | 7 1 | 85 | | -0.267512 | | 3 1 | 1 2 | 32 | | -0.215264 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.036233 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.040563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.196815 Printed all double excitations greater than 0.035549 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2546601992 6.9296565233 2 0.2558860007 6.9630122788 3 0.3211752636 8.7396234963 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.045234742802776 @@ 4 2 -107.044008941307212 @@ 4 3 -106.978719678406961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3351 % Double Excitation Contribution : 8.6649 % ||T1||/||T2|| : 3.2467 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 | | 0.571548 | | 2 3 | 2 1 | 65 | | -0.318893 | | 3 2 | 1 1 | 33 | | 0.571556 | | 3 2 | 2 1 | 34 | | -0.318898 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.062105 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.062105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.191139 Printed all double excitations greater than 0.058872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5918 % Double Excitation Contribution : 8.4082 % ||T1||/||T2|| : 3.3005 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 | | -0.574711 | | 2 3 | 2 1 | 65 | | 0.316421 | | 3 2 | 1 1 | 33 | | 0.574869 | | 3 2 | 2 1 | 34 | | -0.316509 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.061755 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.061738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9320 Printed all single excitations greater than 0.191407 Printed all double excitations greater than 0.057994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0100 % Double Excitation Contribution : 8.9900 % ||T1||/||T2|| : 3.1817 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 | | 0.338853 | | 2 3 | 2 1 | 65 | | 0.555886 | | 3 2 | 1 1 | 33 | | 0.338993 | | 3 2 | 2 1 | 34 | | 0.556121 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.018640 | | 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | -0.013496 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.017173 | | 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | 0.016196 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.030321 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.040399 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.059597 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.027101 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.013808 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.012401 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.012380 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.023195 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.021907 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.040684 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.014206 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.029542 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.025357 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.012691 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.046020 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.036365 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.020680 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.012133 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.015172 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.014175 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.026910 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.036504 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.052652 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.024434 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.013970 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.012160 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.012551 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.016836 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.024199 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.012391 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.016753 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.020641 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.018595 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.035874 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.025907 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.022508 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.015065 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.021919 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.018861 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.015786 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.027657 | | 2 1 3 1 | 10 6 1 2 | 73 62 | 23763 | -0.012534 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.036012 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.022767 | | 2 1 3 1 | 16 6 1 2 | 79 62 | 23769 | -0.012995 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.026835 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.029957 | | 2 1 3 1 | 29 6 1 2 | 92 62 | 23782 | 0.014025 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.040724 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.031744 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.018056 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.013648 | | 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.012616 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.013962 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.012153 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.012544 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.016830 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.024191 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.023191 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.021895 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.040663 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.014199 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.029533 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.025347 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.012685 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.015060 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.021909 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.018852 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.015779 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.027644 | | 4 2 1 2 | 15 8 1 1 | 15 120 | 29157 | -0.012528 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.035996 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.022756 | | 4 2 1 2 | 5 8 2 1 | 21 120 | 29163 | -0.012989 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.026822 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.029943 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.040384 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.059570 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.027089 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.046000 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.036348 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.020671 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.012128 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.015166 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.014169 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.012387 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.016747 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.018631 | | 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | -0.013490 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.017165 | | 3 2 2 2 | 2 8 1 1 | 34 120 | 29176 | 0.014019 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.026901 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.012378 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.020637 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.018586 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.035855 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.025900 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.022499 | | 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | 0.016190 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.036490 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.052628 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.024423 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.040705 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.031729 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.018048 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.013642 | | 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.012612 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.030309 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.013805 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.012398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.190798 Printed all double excitations greater than 0.011993 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2538585497 6.9078425305 2 0.2556811961 6.9574392621 3 0.3209903125 8.7345907200 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.046036392310540 @@ 4 2 -107.044213745907086 @@ 4 3 -106.978904629540125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9541 % Double Excitation Contribution (+/-): 0.9194 % / 2.1265 % ||T1||/||T2|| : 5.6419 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 | | 0.583902 | | 2 3 | 2 1 | 65 | | -0.330592 | | 3 2 | 1 1 | 33 | | 0.583905 | | 3 2 | 2 1 | 34 | | -0.330593 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | 0.007080 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.014616 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.015522 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.007279 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.007146 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009835 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.015563 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.007775 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | -0.008171 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.009021 | | 3 1 2 1 | 13 4 1 2 | 45 60 | (+) 23547 | 0.007277 | | 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | -0.008464 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.015584 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019010 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.031093 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.013206 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024054 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.019326 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.010686 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007902 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.007501 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.012981 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.009553 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009035 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.010365 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.013778 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.007245 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.006983 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.007885 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.010490 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.011451 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.009097 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.009813 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.007731 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.008534 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.013355 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.014309 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.017600 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.018903 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010838 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.011506 | | 2 1 3 1 | 30 4 1 2 | 93 60 | (-) 23595 | 0.007157 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.012742 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.013822 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013807 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009075 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016900 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.023426 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.027487 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009411 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.011618 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.019879 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021230 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.015908 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.016902 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008704 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009240 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.007089 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.007348 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.008130 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.008958 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.009734 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.007167 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.007016 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007631 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008157 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.008624 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.010887 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.011559 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.007821 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008192 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.006984 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.007886 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.010490 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.011451 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.009097 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.009813 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.007731 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.008534 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.013355 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.014309 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.017600 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.018903 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.015585 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.019010 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.031092 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.013206 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024054 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.019326 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.010686 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007902 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.007501 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.007348 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.008130 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.008957 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.009734 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.007166 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.007016 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.007630 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008157 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.008624 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.009835 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.015563 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.007775 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012980 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.009553 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.010838 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.011506 | | 3 2 2 2 | 3 6 1 1 | 35 118 | (-) 28989 | 0.007157 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.012742 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.013822 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.014616 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.015522 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.007279 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009074 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.023426 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.010365 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.009410 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.015908 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.007820 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008704 | | 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | 0.007080 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.008171 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.009021 | | 2 2 3 2 | 18 5 1 1 | 81 117 | (+) 28941 | 0.007277 | | 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | -0.008464 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.013808 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016900 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.027487 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.011617 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021230 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.016902 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009240 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.007089 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009036 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.013778 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.007245 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.011559 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.008191 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.007146 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.019879 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.010887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.196931 Printed all double excitations greater than 0.006981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8234 % Double Excitation Contribution (+/-): 0.9481 % / 2.2285 % ||T1||/||T2|| : 5.5209 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 | | -0.590640 | | 2 3 | 2 1 | 65 | | 0.325376 | | 3 2 | 1 1 | 33 | | 0.590736 | | 3 2 | 2 1 | 34 | | -0.325426 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | 0.007179 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.014814 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.015733 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.007376 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009532 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010993 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.015879 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.007989 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | -0.008280 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.009144 | | 3 1 2 1 | 13 4 1 2 | 45 60 | (+) 23547 | 0.007373 | | 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | -0.008578 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.017931 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.020366 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.031982 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.013637 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024462 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.019614 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.010848 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008011 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.007606 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.012906 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.009440 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009430 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.010587 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.013798 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.007419 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.008007 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.010660 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.011623 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.009240 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.009958 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.007845 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.008672 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.013555 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.014513 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.017861 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.019176 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.010984 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.011658 | | 2 1 3 1 | 30 4 1 2 | 93 60 | (-) 23595 | 0.007271 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.012920 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.014015 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.014326 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009479 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017438 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.024252 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.028063 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009728 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.011843 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.020456 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021444 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.016212 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.017091 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008876 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009332 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.007139 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.007282 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.008040 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.008856 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.009612 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.007536 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008055 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.008513 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011104 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.011322 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.007750 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008021 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.008007 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.010658 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.011621 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.009238 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.009956 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.007843 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.008670 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.013553 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.014510 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.017857 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.019173 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.017930 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.020363 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.031977 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.013634 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.024457 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.019611 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.010846 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008010 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.007605 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.007281 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.008039 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.008855 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.009611 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.007535 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.008053 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.008512 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.010991 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.015876 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.007988 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.012905 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.009439 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.010982 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.011656 | | 3 2 2 2 | 3 6 1 1 | 35 118 | (-) 28989 | -0.007269 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.012918 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.014013 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.014812 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.015731 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.007375 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009478 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.024248 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.010585 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.009726 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.016210 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.007749 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.008874 | | 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.007178 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | 0.008279 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.009143 | | 2 2 3 2 | 18 5 1 1 | 81 117 | (+) 28941 | -0.007372 | | 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | 0.008577 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.014324 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017436 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.028058 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.011840 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021440 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.017089 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009331 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.007138 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.009429 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.013795 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.007418 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.011321 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.008020 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009531 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.020452 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.196798 Printed all double excitations greater than 0.007129 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5544 % Double Excitation Contribution (+/-): 1.1097 % / 2.3359 % ||T1||/||T2|| : 5.2936 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 | | 0.355076 | | 2 3 | 2 1 | 65 | | 0.567732 | | 3 2 | 1 1 | 33 | | 0.355077 | | 3 2 | 2 1 | 34 | | 0.567729 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009159 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.009777 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (+) 23711 | -0.007912 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.008755 | | 4 1 1 1 | 15 6 2 2 | 31 62 | (-) 23721 | -0.008258 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.016969 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017805 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.030144 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.012879 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.010720 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.013804 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.021462 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.008132 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.015515 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.013261 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.023420 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.018558 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.010509 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007778 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.015227 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015815 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.023614 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.026600 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.011517 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.008490 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.008847 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.011863 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.012682 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.008099 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.008788 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.009385 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.023491 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.012077 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.018214 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.018943 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009067 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.012615 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.013611 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.010907 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.011770 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.007661 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.010178 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.011157 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | -0.008541 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | 0.009606 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.008047 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.012905 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.014086 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.017014 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.018356 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.010861 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.011600 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.012544 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.013677 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.014374 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.015271 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.019168 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.020718 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.015084 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.016197 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.008512 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.009169 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.008488 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.008845 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.011862 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.012682 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.010724 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.013806 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.021459 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.008130 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.015515 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.013264 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.007660 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.010179 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.011158 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | -0.008541 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | 0.009607 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.008047 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.012904 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.014085 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.017011 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.018354 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.010860 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.011599 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.012544 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.013677 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.014375 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.015272 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017808 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.030145 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.012879 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.023416 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.018558 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.010509 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007780 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.008100 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.008790 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009160 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.009779 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (+) 29105 | -0.007913 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.008757 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.023493 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.015228 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.018211 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.023616 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.009065 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.010908 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.015085 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.008512 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.009389 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.012078 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.018940 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.013611 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.011772 | | 2 2 3 2 | 4 7 1 1 | 67 119 | (-) 29115 | -0.008258 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015817 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.026601 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.011517 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.020716 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.016197 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.009170 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.016970 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.012615 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.019166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.196524 Printed all double excitations greater than 0.007425 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 : -107.2998949419983461 Iter. 1: Coupled cluster CCSD energy : -107.2841456531591575 Iter. 2: Coupled cluster CCSD energy : -107.2877749126535747 Iter. 3: Coupled cluster CCSD energy : -107.2898809061091896 Iter. 4: Coupled cluster CCSD energy : -107.2896680994544880 Iter. 5: Coupled cluster CCSD energy : -107.2895802478042384 Iter. 6: Coupled cluster CCSD energy : -107.2895633073803765 Iter. 7: Coupled cluster CCSD energy : -107.2895531113648673 Iter. 8: Coupled cluster CCSD energy : -107.2895468303616582 Iter. 9: Coupled cluster CCSD energy : -107.2895475161024024 Iter. 10: Coupled cluster CCSD energy : -107.2895475536465852 Iter. 11: Coupled cluster CCSD energy : -107.2895476814131825 Iter. 12: Coupled cluster CCSD energy : -107.2895477179731074 Iter. 13: Coupled cluster CCSD energy : -107.2895476910380239 Iter. 14: Coupled cluster CCSD energy : -107.2895476663937160 Iter. 15: Coupled cluster CCSD energy : -107.2895476614372825 CCSD energy converged to within 0.10D-07 is -107.289547661437 Final 2-norm of the CC vector function: 1.38297405D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9861008374 Total RSTAR energy: -107.2998949420 Total CCSD energy: -107.2895476614 +--------------------------------------------+ ! 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 0.2492194175 6.7816053225 2 0.2900009678 7.8913277566 3 0.3044937119 8.2856953853 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.040328243926567 @@ 1 2 -106.999546693618811 @@ 1 3 -106.985053949491316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2029 % Double Excitation Contribution : 4.7971 % ||T1||/||T2|| : 4.4549 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 | | 0.832604 | | 1 1 | 2 2 | 58 | | -0.435479 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.047708 | | 1 1 1 1 | 18 1 2 2 | 74 57 | 2758 | -0.047152 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.045204 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.044844 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.045204 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.044844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.195144 Printed all double excitations greater than 0.043805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0937 % Double Excitation Contribution : 4.9063 % ||T1||/||T2|| : 4.4025 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 | | 0.545839 | | 2 2 | 2 1 | 114 | | -0.356971 | | 3 3 | 1 1 | 144 | | -0.545839 | | 3 3 | 2 1 | 145 | | 0.356971 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | -0.010697 | | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | 0.009088 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.014141 | | 2 1 2 1 | 2 13 1 1 | 114 13 | 6454 | 0.009047 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.009573 | | 2 1 2 1 | 1 23 1 1 | 113 23 | 6351 | 0.013379 | | 2 1 2 1 | 1 4 1 2 | 113 60 | 6388 | 0.012002 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | -0.010813 | | 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | -0.017253 | | 2 1 2 1 | 2 8 1 2 | 114 64 | 6505 | 0.012181 | | 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | -0.024326 | | 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.015550 | | 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | 0.015692 | | 2 1 2 1 | 2 14 1 2 | 114 70 | 6511 | -0.011916 | | 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | -0.009895 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.019387 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.012892 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.022871 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.015445 | | 2 1 2 1 | 1 28 1 2 | 113 84 | 6412 | 0.011326 | | 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | 0.010697 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | -0.009088 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | 0.014141 | | 3 1 3 1 | 2 13 1 1 | 145 13 | 10453 | -0.009047 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | 0.009573 | | 3 1 3 1 | 1 23 1 1 | 144 23 | 10319 | -0.013379 | | 3 1 3 1 | 1 4 1 2 | 144 60 | 10356 | -0.012002 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | 0.010813 | | 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | 0.017253 | | 3 1 3 1 | 2 8 1 2 | 145 64 | 10504 | -0.012181 | | 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | 0.024326 | | 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | -0.015550 | | 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | -0.015692 | | 3 1 3 1 | 2 14 1 2 | 145 70 | 10510 | 0.011916 | | 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | 0.009895 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | -0.019387 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | 0.012892 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | 0.022871 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | -0.015445 | | 3 1 3 1 | 1 28 1 2 | 144 84 | 10380 | -0.011326 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.016576 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.032259 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.043548 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.020623 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.038572 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.031827 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.018774 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.011509 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.014870 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.013804 | | 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | -0.011334 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.014543 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.031757 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.017294 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.026532 | | 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | -0.019372 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.013000 | | 2 2 2 2 | 15 2 1 1 | 127 114 | 8115 | -0.010402 | | 2 2 2 2 | 3 3 1 1 | 115 115 | 6670 | -0.012845 | | 2 2 2 2 | 4 3 1 1 | 116 115 | 6785 | 0.013031 | | 2 2 2 2 | 7 3 1 1 | 119 115 | 7136 | -0.015481 | | 2 2 2 2 | 9 3 1 1 | 121 115 | 7375 | 0.010248 | | 2 2 2 2 | 7 4 1 1 | 119 116 | 7137 | 0.009620 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.025959 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.010901 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.027920 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.024128 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.013649 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.011130 | | 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | -0.010405 | | 3 2 3 2 | 18 1 1 1 | 161 113 | 12993 | -0.009097 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.013941 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.017869 | | 3 2 3 2 | 9 2 1 1 | 152 114 | 11590 | -0.014206 | | 3 2 3 2 | 10 2 1 1 | 153 114 | 11742 | 0.009133 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | 0.025959 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | -0.013941 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | -0.010901 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | 0.027920 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | -0.017869 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | -0.024128 | | 3 2 3 2 | 2 9 1 1 | 145 121 | 10561 | 0.014206 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | 0.013649 | | 3 2 3 2 | 2 10 1 1 | 145 122 | 10562 | -0.009133 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | -0.011130 | | 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | 0.010405 | | 3 2 3 2 | 1 18 1 1 | 144 130 | 10426 | 0.009097 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | 0.016576 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | -0.032259 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.043548 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | -0.020623 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | 0.038572 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | -0.031827 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | 0.018774 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | -0.011509 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | -0.014870 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | 0.013804 | | 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | 0.011334 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | 0.014543 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | -0.031757 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | 0.017294 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | -0.026532 | | 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | 0.019372 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | -0.013000 | | 3 3 3 3 | 15 2 1 1 | 158 145 | 12548 | 0.010402 | | 3 3 3 3 | 3 3 1 1 | 146 146 | 10731 | 0.012845 | | 3 3 3 3 | 4 3 1 1 | 147 146 | 10877 | -0.013031 | | 3 3 3 3 | 7 3 1 1 | 150 146 | 11321 | 0.015481 | | 3 3 3 3 | 9 3 1 1 | 152 146 | 11622 | -0.010248 | | 3 3 3 3 | 7 4 1 1 | 150 147 | 11322 | -0.009620 | | 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | -0.011016 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.011068 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | -0.011068 | | 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | -0.011016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.195032 Printed all double excitations greater than 0.008860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9590 % Double Excitation Contribution : 5.0410 % ||T1||/||T2|| : 4.3402 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 | | 0.594566 | | 2 2 | 2 1 | 114 | | -0.314919 | | 3 3 | 1 1 | 144 | | 0.594566 | | 3 3 | 2 1 | 145 | | -0.314919 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | 6335 | -0.011444 | | 2 1 2 1 | 1 8 1 1 | 113 8 | 6336 | 0.009813 | | 2 1 2 1 | 1 13 1 1 | 113 13 | 6341 | -0.015167 | | 2 1 2 1 | 1 14 1 1 | 113 14 | 6342 | -0.010277 | | 2 1 2 1 | 1 23 1 1 | 113 23 | 6351 | 0.014439 | | 2 1 2 1 | 1 4 1 2 | 113 60 | 6388 | 0.011982 | | 2 1 2 1 | 1 6 1 2 | 113 62 | 6390 | -0.011065 | | 2 1 2 1 | 1 7 1 2 | 113 63 | 6391 | -0.009002 | | 2 1 2 1 | 1 8 1 2 | 113 64 | 6392 | -0.017676 | | 2 1 2 1 | 2 8 1 2 | 114 64 | 6505 | 0.009395 | | 2 1 2 1 | 1 11 1 2 | 113 67 | 6395 | -0.025541 | | 2 1 2 1 | 2 11 1 2 | 114 67 | 6508 | 0.012431 | | 2 1 2 1 | 1 14 1 2 | 113 70 | 6398 | 0.016288 | | 2 1 2 1 | 2 14 1 2 | 114 70 | 6511 | -0.009621 | | 2 1 2 1 | 1 15 1 2 | 113 71 | 6399 | -0.010868 | | 2 1 2 1 | 1 16 1 2 | 113 72 | 6400 | 0.020610 | | 2 1 2 1 | 2 16 1 2 | 114 72 | 6513 | -0.010688 | | 2 1 2 1 | 1 18 1 2 | 113 74 | 6402 | -0.024391 | | 2 1 2 1 | 2 18 1 2 | 114 74 | 6515 | 0.012940 | | 2 1 2 1 | 1 28 1 2 | 113 84 | 6412 | 0.012235 | | 2 1 2 1 | 1 30 1 2 | 113 86 | 6414 | -0.009139 | | 3 1 3 1 | 1 7 1 1 | 144 7 | 10303 | -0.011444 | | 3 1 3 1 | 1 8 1 1 | 144 8 | 10304 | 0.009813 | | 3 1 3 1 | 1 13 1 1 | 144 13 | 10309 | -0.015167 | | 3 1 3 1 | 1 14 1 1 | 144 14 | 10310 | -0.010277 | | 3 1 3 1 | 1 23 1 1 | 144 23 | 10319 | 0.014439 | | 3 1 3 1 | 1 4 1 2 | 144 60 | 10356 | 0.011982 | | 3 1 3 1 | 1 6 1 2 | 144 62 | 10358 | -0.011065 | | 3 1 3 1 | 1 7 1 2 | 144 63 | 10359 | -0.009002 | | 3 1 3 1 | 1 8 1 2 | 144 64 | 10360 | -0.017676 | | 3 1 3 1 | 2 8 1 2 | 145 64 | 10504 | 0.009395 | | 3 1 3 1 | 1 11 1 2 | 144 67 | 10363 | -0.025541 | | 3 1 3 1 | 2 11 1 2 | 145 67 | 10507 | 0.012431 | | 3 1 3 1 | 1 14 1 2 | 144 70 | 10366 | 0.016288 | | 3 1 3 1 | 2 14 1 2 | 145 70 | 10510 | -0.009621 | | 3 1 3 1 | 1 15 1 2 | 144 71 | 10367 | -0.010868 | | 3 1 3 1 | 1 16 1 2 | 144 72 | 10368 | 0.020610 | | 3 1 3 1 | 2 16 1 2 | 145 72 | 10512 | -0.010688 | | 3 1 3 1 | 1 18 1 2 | 144 74 | 10370 | -0.024391 | | 3 1 3 1 | 2 18 1 2 | 145 74 | 10514 | 0.012940 | | 3 1 3 1 | 1 28 1 2 | 144 84 | 10380 | 0.012235 | | 3 1 3 1 | 1 30 1 2 | 144 86 | 10382 | -0.009139 | | 2 2 2 2 | 1 1 1 1 | 113 113 | 6441 | -0.017896 | | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.032495 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.044009 | | 2 2 2 2 | 4 1 1 1 | 116 113 | 6783 | 0.020619 | | 2 2 2 2 | 7 1 1 1 | 119 113 | 7134 | -0.040223 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.034205 | | 2 2 2 2 | 10 1 1 1 | 122 113 | 7494 | -0.019899 | | 2 2 2 2 | 13 1 1 1 | 125 113 | 7863 | 0.012324 | | 2 2 2 2 | 15 1 1 1 | 127 113 | 8114 | 0.015866 | | 2 2 2 2 | 17 1 1 1 | 129 113 | 8369 | -0.015133 | | 2 2 2 2 | 18 1 1 1 | 130 113 | 8498 | -0.012382 | | 2 2 2 2 | 2 2 1 1 | 114 114 | 6555 | -0.012662 | | 2 2 2 2 | 3 2 1 1 | 115 114 | 6669 | 0.025102 | | 2 2 2 2 | 4 2 1 1 | 116 114 | 6784 | -0.013942 | | 2 2 2 2 | 7 2 1 1 | 119 114 | 7135 | 0.021483 | | 2 2 2 2 | 9 2 1 1 | 121 114 | 7374 | -0.016367 | | 2 2 2 2 | 10 2 1 1 | 122 114 | 7495 | 0.010850 | | 3 2 3 2 | 1 1 1 1 | 144 113 | 10409 | -0.029034 | | 3 2 3 2 | 2 1 1 1 | 145 113 | 10553 | 0.026071 | | 3 2 3 2 | 3 1 1 1 | 146 113 | 10698 | -0.034710 | | 3 2 3 2 | 4 1 1 1 | 147 113 | 10844 | 0.016126 | | 3 2 3 2 | 7 1 1 1 | 150 113 | 11288 | -0.030837 | | 3 2 3 2 | 9 1 1 1 | 152 113 | 11589 | 0.026159 | | 3 2 3 2 | 10 1 1 1 | 153 113 | 11741 | -0.014783 | | 3 2 3 2 | 13 1 1 1 | 156 113 | 12203 | 0.009035 | | 3 2 3 2 | 15 1 1 1 | 158 113 | 12516 | 0.011830 | | 3 2 3 2 | 17 1 1 1 | 160 113 | 12833 | -0.011391 | | 3 2 3 2 | 18 1 1 1 | 161 113 | 12993 | -0.009800 | | 3 2 3 2 | 1 2 1 1 | 144 114 | 10410 | 0.026071 | | 3 2 3 2 | 2 2 1 1 | 145 114 | 10554 | -0.020243 | | 3 2 3 2 | 3 2 1 1 | 146 114 | 10699 | 0.019267 | | 3 2 3 2 | 4 2 1 1 | 147 114 | 10845 | -0.011030 | | 3 2 3 2 | 7 2 1 1 | 150 114 | 11289 | 0.016184 | | 3 2 3 2 | 9 2 1 1 | 152 114 | 11590 | -0.012062 | | 3 2 3 2 | 1 3 1 1 | 144 115 | 10411 | -0.034710 | | 3 2 3 2 | 2 3 1 1 | 145 115 | 10555 | 0.019267 | | 3 2 3 2 | 3 3 1 1 | 146 115 | 10700 | -0.009472 | | 3 2 3 2 | 1 4 1 1 | 144 116 | 10412 | 0.016126 | | 3 2 3 2 | 2 4 1 1 | 145 116 | 10556 | -0.011030 | | 3 2 3 2 | 1 7 1 1 | 144 119 | 10415 | -0.030837 | | 3 2 3 2 | 2 7 1 1 | 145 119 | 10559 | 0.016184 | | 3 2 3 2 | 1 9 1 1 | 144 121 | 10417 | 0.026159 | | 3 2 3 2 | 2 9 1 1 | 145 121 | 10561 | -0.012062 | | 3 2 3 2 | 1 10 1 1 | 144 122 | 10418 | -0.014783 | | 3 2 3 2 | 1 13 1 1 | 144 125 | 10421 | 0.009035 | | 3 2 3 2 | 1 15 1 1 | 144 127 | 10423 | 0.011830 | | 3 2 3 2 | 1 17 1 1 | 144 129 | 10425 | -0.011391 | | 3 2 3 2 | 1 18 1 1 | 144 130 | 10426 | -0.009800 | | 3 3 3 3 | 1 1 1 1 | 144 144 | 10440 | -0.017896 | | 3 3 3 3 | 2 1 1 1 | 145 144 | 10584 | 0.032495 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.044009 | | 3 3 3 3 | 4 1 1 1 | 147 144 | 10875 | 0.020619 | | 3 3 3 3 | 7 1 1 1 | 150 144 | 11319 | -0.040223 | | 3 3 3 3 | 9 1 1 1 | 152 144 | 11620 | 0.034205 | | 3 3 3 3 | 10 1 1 1 | 153 144 | 11772 | -0.019899 | | 3 3 3 3 | 13 1 1 1 | 156 144 | 12234 | 0.012324 | | 3 3 3 3 | 15 1 1 1 | 158 144 | 12547 | 0.015866 | | 3 3 3 3 | 17 1 1 1 | 160 144 | 12864 | -0.015133 | | 3 3 3 3 | 18 1 1 1 | 161 144 | 13024 | -0.012382 | | 3 3 3 3 | 2 2 1 1 | 145 145 | 10585 | -0.012662 | | 3 3 3 3 | 3 2 1 1 | 146 145 | 10730 | 0.025102 | | 3 3 3 3 | 4 2 1 1 | 147 145 | 10876 | -0.013942 | | 3 3 3 3 | 7 2 1 1 | 150 145 | 11320 | 0.021483 | | 3 3 3 3 | 9 2 1 1 | 152 145 | 11621 | -0.016367 | | 3 3 3 3 | 10 2 1 1 | 153 145 | 11773 | 0.010850 | | 1 2 2 1 | 29 1 1 1 | 91 1 | 19321 | -0.011948 | | 4 2 3 1 | 9 1 1 1 | 127 1 | 23227 | 0.011948 | | 4 3 2 1 | 9 1 1 1 | 71 1 | 26756 | 0.011948 | | 1 3 3 1 | 29 1 1 1 | 107 1 | 29942 | 0.011948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.194894 Printed all double excitations greater than 0.008981 -------------------------- 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 0.2456650631 6.6848864187 2 0.2823555195 7.6832845260 3 0.2872639133 7.8168487147 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.043882598345988 @@ 1 2 -107.007192141896311 @@ 1 3 -107.002283748127979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3591 % Double Excitation Contribution (+/-): 0.4760 % / 1.1649 % ||T1||/||T2|| : 7.7424 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 | | 0.827172 | | 1 1 | 2 2 | 58 | | -0.446898 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 1 | 63 1 | (+) 1954 | 0.005472 | | 1 1 1 1 | 13 1 2 1 | 69 1 | (+) 2347 | 0.006738 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.006357 | | 1 1 1 1 | 23 1 2 1 | 79 1 | (+) 3082 | -0.006757 | | 1 1 1 1 | 30 1 2 1 | 86 1 | (-) 3656 | 0.005744 | | 1 1 1 1 | 31 1 2 1 | 87 1 | (-) 3742 | 0.005524 | | 1 1 1 1 | 1 7 2 1 | 57 7 | (-) 1603 | 0.008075 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.006708 | | 1 1 1 1 | 1 13 2 1 | 57 13 | (-) 1609 | 0.011224 | | 1 1 1 1 | 2 13 2 1 | 58 13 | (-) 1666 | -0.006004 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.006146 | | 1 1 1 1 | 1 23 2 1 | 57 23 | (-) 1619 | -0.010392 | | 1 1 1 1 | 2 23 2 1 | 58 23 | (-) 1676 | 0.005616 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | -0.007573 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.009880 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.008739 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.008754 | | 1 1 1 1 | 8 1 2 2 | 64 57 | (-) 2073 | -0.016155 | | 1 1 1 1 | 9 1 2 2 | 65 57 | (-) 2137 | -0.007664 | | 1 1 1 1 | 11 1 2 2 | 67 57 | (-) 2268 | -0.022990 | | 1 1 1 1 | 14 1 2 2 | 70 57 | (-) 2472 | 0.015811 | | 1 1 1 1 | 15 1 2 2 | 71 57 | (-) 2542 | -0.008459 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.018616 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | -0.023378 | | 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | 0.005131 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.012073 | | 1 1 1 1 | 30 1 2 2 | 86 57 | (-) 3712 | -0.005719 | | 1 1 1 1 | 33 1 2 2 | 89 57 | (-) 3973 | 0.006413 | | 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | 0.008801 | | 1 1 1 1 | 11 2 2 2 | 67 58 | (-) 2269 | 0.012170 | | 1 1 1 1 | 14 2 2 2 | 70 58 | (-) 2473 | -0.008963 | | 1 1 1 1 | 16 2 2 2 | 72 58 | (-) 2614 | -0.010050 | | 1 1 1 1 | 18 2 2 2 | 74 58 | (-) 2759 | 0.012786 | | 1 1 1 1 | 28 2 2 2 | 84 58 | (-) 3544 | -0.006661 | | 1 1 1 1 | 18 6 2 2 | 74 62 | (-) 2763 | -0.005469 | | 2 1 2 1 | 17 1 1 1 | 129 1 | (-) 8257 | 0.006223 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.008799 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.009966 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.011359 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.013066 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.019344 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.022554 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | 0.009304 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | 0.010757 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.018536 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.022364 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (+) 7317 | 0.014513 | | 2 1 2 1 | 9 1 1 2 | 121 57 | (-) 7317 | 0.017682 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.008872 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.010384 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (+) 7807 | 0.005345 | | 2 1 2 1 | 13 1 1 2 | 125 57 | (-) 7807 | 0.006126 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (+) 8058 | 0.007399 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | 0.009238 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.006054 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.006707 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (+) 8442 | -0.006130 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | -0.008245 | | 2 1 2 1 | 1 2 1 2 | 113 58 | (-) 6386 | 0.005297 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (+) 6499 | -0.005900 | | 2 1 2 1 | 2 2 1 2 | 114 58 | (-) 6499 | -0.007100 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (+) 6613 | 0.010024 | | 2 1 2 1 | 3 2 1 2 | 115 58 | (-) 6613 | 0.012016 | | 2 1 2 1 | 4 2 1 2 | 116 58 | (-) 6728 | -0.006075 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (+) 7079 | 0.009976 | | 2 1 2 1 | 7 2 1 2 | 119 58 | (-) 7079 | 0.012196 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (+) 7318 | -0.007379 | | 2 1 2 1 | 9 2 1 2 | 121 58 | (-) 7318 | -0.009163 | | 2 1 2 1 | 10 2 1 2 | 122 58 | (-) 7439 | 0.005747 | | 2 1 2 1 | 15 2 1 2 | 127 58 | (-) 8059 | -0.005180 | | 3 1 3 1 | 17 1 1 1 | 160 1 | (-) 12721 | 0.006223 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.008799 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.009966 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.011359 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.013066 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.019344 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.022554 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | 0.009304 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | 0.010757 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.018536 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.022364 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (+) 11533 | 0.014513 | | 3 1 3 1 | 9 1 1 2 | 152 57 | (-) 11533 | 0.017682 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.008872 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.010384 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (+) 12147 | 0.005345 | | 3 1 3 1 | 13 1 1 2 | 156 57 | (-) 12147 | 0.006126 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (+) 12460 | 0.007399 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | 0.009238 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.006054 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.006707 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (+) 12937 | -0.006130 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | -0.008245 | | 3 1 3 1 | 1 2 1 2 | 144 58 | (-) 10354 | 0.005297 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (+) 10498 | -0.005900 | | 3 1 3 1 | 2 2 1 2 | 145 58 | (-) 10498 | -0.007100 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (+) 10643 | 0.010024 | | 3 1 3 1 | 3 2 1 2 | 146 58 | (-) 10643 | 0.012016 | | 3 1 3 1 | 4 2 1 2 | 147 58 | (-) 10789 | -0.006075 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (+) 11233 | 0.009976 | | 3 1 3 1 | 7 2 1 2 | 150 58 | (-) 11233 | 0.012196 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (+) 11534 | -0.007379 | | 3 1 3 1 | 9 2 1 2 | 152 58 | (-) 11534 | -0.009163 | | 3 1 3 1 | 10 2 1 2 | 153 58 | (-) 11686 | 0.005747 | | 3 1 3 1 | 15 2 1 2 | 158 58 | (-) 12461 | -0.005180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.198352 Printed all double excitations greater than 0.005124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5117 % Double Excitation Contribution (+/-): 0.5181 % / 0.9702 % ||T1||/||T2|| : 8.1357 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 | | 0.525648 | | 2 2 | 2 1 | 114 | | -0.368360 | | 2 2 | 3 1 | 115 | | 0.223346 | | 3 3 | 1 1 | 144 | | 0.525648 | | 3 3 | 2 1 | 145 | | -0.368360 | | 3 3 | 3 1 | 146 | | 0.223346 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | 0.004981 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | -0.005166 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.006691 | | 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | -0.006394 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.005132 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.005749 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.005267 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.007406 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.008225 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.005594 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.006165 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.010101 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.011639 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.006908 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.007958 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.006625 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.007532 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.005530 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.006080 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.007804 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.009309 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.005629 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.006627 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.009298 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.011000 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.006847 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.007951 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | -0.005472 | | 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | 0.004981 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | -0.005166 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.006691 | | 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.006394 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.005132 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.005749 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.005267 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.007406 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.008225 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.005594 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.006165 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.010101 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.011639 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.006908 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.007958 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.006625 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.007532 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.005530 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.006080 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.007804 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.009309 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.005629 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.006627 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.009298 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.011000 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.006847 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.007951 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | -0.005472 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.014948 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.006405 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.016987 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.014983 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.008646 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | 0.005431 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007066 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | -0.006608 | | 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | -0.005518 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.008401 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.011473 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.009636 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.006090 | | 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | -0.005253 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | -0.005453 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.005780 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.011344 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.011157 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.014747 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.011933 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.006901 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.005044 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.012206 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.013156 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.009825 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.011472 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.005564 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.006491 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | 0.005319 | | 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | -0.004977 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.011157 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.010513 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.011374 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.006669 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.006343 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.009056 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.008880 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.006215 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.007198 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.014747 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.011933 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.011374 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.006669 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.010031 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.005939 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.006901 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.005044 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.006343 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.012206 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.013156 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.009056 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.008880 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.005939 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.009825 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.011472 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.006215 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.007198 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.005564 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.006491 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.005319 | | 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | 0.004977 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.014948 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.006405 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.016987 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.014983 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.008646 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.005431 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007066 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006608 | | 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | -0.005518 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.008401 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.011473 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.009636 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.006090 | | 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.005253 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.005453 | | 3 3 3 3 | 9 3 1 1 | 152 146 | (-) 11622 | 0.005780 | | 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | -0.005323 | | 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | 0.005323 | | 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | 0.005323 | | 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | 0.005323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.004880 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4335 % Double Excitation Contribution (+/-): 0.3725 % / 1.1940 % ||T1||/||T2|| : 7.9270 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 | | -0.544628 | | 2 2 | 2 1 | 114 | | 0.366589 | | 2 2 | 3 1 | 115 | | -0.202247 | | 3 3 | 1 1 | 144 | | 0.544628 | | 3 3 | 2 1 | 145 | | -0.366589 | | 3 3 | 3 1 | 146 | | 0.202247 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 1 | 113 7 | (-) 6335 | -0.005333 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (+) 6341 | 0.005241 | | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.007057 | | 2 1 2 1 | 1 23 1 1 | 113 23 | (-) 6351 | 0.006682 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.005101 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.006042 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.005433 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.007381 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.008668 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.005225 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.006345 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.010233 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.012192 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.006595 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.008070 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.006674 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.007883 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.005277 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.006185 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.007963 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.009711 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.005448 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.006677 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.009492 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.011458 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.006634 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.007998 | | 2 1 2 1 | 1 28 1 2 | 113 84 | (-) 6412 | 0.005674 | | 3 1 3 1 | 1 7 1 1 | 144 7 | (-) 10303 | 0.005333 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (+) 10309 | -0.005241 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.007057 | | 3 1 3 1 | 1 23 1 1 | 144 23 | (-) 10319 | -0.006682 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.005101 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.006042 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.005433 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.007381 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.008668 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.005225 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.006345 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.010233 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.012192 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.006595 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.008070 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.006674 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.007883 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.005277 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.006185 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.007963 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.009711 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.005448 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.006677 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.009492 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.011458 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.006634 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.007998 | | 3 1 3 1 | 1 28 1 2 | 144 84 | (-) 10380 | -0.005674 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.005031 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.015918 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.006784 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.017810 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.015626 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.009015 | | 2 2 2 2 | 13 1 1 1 | 125 113 | (-) 7863 | -0.005653 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007349 | | 2 2 2 2 | 17 1 1 1 | 129 113 | (-) 8369 | 0.006872 | | 2 2 2 2 | 18 1 1 1 | 130 113 | (-) 8498 | 0.005715 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.008746 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.011652 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.009684 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.006132 | | 2 2 2 2 | 15 2 1 1 | 127 114 | (-) 8115 | 0.005270 | | 2 2 2 2 | 7 3 1 1 | 119 115 | (-) 7136 | 0.005164 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | -0.005352 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.013471 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.013145 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.011021 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.017507 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.008245 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.011695 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.014999 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.009946 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.012241 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.005555 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.007058 | | 3 2 3 2 | 15 1 1 1 | 158 113 | (-) 12516 | -0.005600 | | 3 2 3 2 | 17 1 1 1 | 160 113 | (-) 12833 | 0.005198 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.013145 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.012082 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.005999 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.013027 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.007231 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.007737 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.010639 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.005859 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.007530 | | 3 2 3 2 | 10 2 1 1 | 153 114 | (-) 11742 | -0.005069 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.011021 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.017507 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.005999 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.013027 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.010864 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.005395 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.006460 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.008245 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.007231 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.005395 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.011695 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.014999 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.007737 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.010639 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.006460 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.009946 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.012241 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.005859 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.007530 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.005555 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.007058 | | 3 2 3 2 | 2 10 1 1 | 145 122 | (-) 10562 | -0.005069 | | 3 2 3 2 | 1 15 1 1 | 144 127 | (-) 10423 | -0.005600 | | 3 2 3 2 | 1 17 1 1 | 144 129 | (-) 10425 | 0.005198 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.005031 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.015918 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.006784 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.017810 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.015626 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.009015 | | 3 3 3 3 | 13 1 1 1 | 156 144 | (-) 12234 | 0.005653 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007349 | | 3 3 3 3 | 17 1 1 1 | 160 144 | (-) 12864 | -0.006872 | | 3 3 3 3 | 18 1 1 1 | 161 144 | (-) 13024 | -0.005715 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.008746 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.011652 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.009684 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.006132 | | 3 3 3 3 | 15 2 1 1 | 158 145 | (-) 12548 | -0.005270 | | 3 3 3 3 | 7 3 1 1 | 150 146 | (-) 11321 | -0.005164 | | 3 3 3 3 | 9 3 1 1 | 152 146 | (-) 11622 | 0.005352 | | 1 2 2 1 | 29 1 1 1 | 91 1 | (-) 19321 | 0.005522 | | 4 2 3 1 | 9 1 1 1 | 127 1 | (-) 23227 | -0.005467 | | 4 3 2 1 | 9 1 1 1 | 71 1 | (-) 26756 | 0.005467 | | 1 3 3 1 | 29 1 1 1 | 107 1 | (-) 29942 | 0.005522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.005006 ******************************************************************************* -------------------------- 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 0.2314333671 6.2976222708 2 0.3083176745 8.3897506991 3 0.3107071115 8.4547705872 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.058114294350119 @@ 2 2 -106.981229986953991 @@ 2 3 -106.978840549959855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0198 % Double Excitation Contribution : 4.9802 % ||T1||/||T2|| : 4.3680 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 | | 0.832279 | | 1 2 | 2 1 | 64 | | -0.431557 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.057764 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.057160 | | 2 1 1 1 | 24 26 2 2 | 55 82 | 10909 | 0.047061 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.045772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.194956 Printed all double excitations greater than 0.044633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2139 % Double Excitation Contribution : 4.7861 % ||T1||/||T2|| : 4.4602 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 | | 0.757920 | | 2 1 | 2 2 | 33 | | -0.510370 | | 2 1 | 3 2 | 34 | | 0.252336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 1 | 1 2 | 135 | 0.009395 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 158 | 0.008863 | | 2 1 1 1 | 26 2 1 1 | 26 2 | 160 | 0.011212 | | 2 1 1 1 | 27 2 1 1 | 27 2 | 161 | -0.009083 | | 2 1 1 1 | 1 2 2 1 | 32 2 | 166 | 0.009377 | | 2 1 1 1 | 10 41 2 1 | 41 41 | 5401 | -0.015040 | | 2 1 1 1 | 11 41 2 1 | 42 41 | 5402 | 0.012120 | | 2 1 1 1 | 16 41 2 1 | 47 41 | 5407 | -0.020708 | | 2 1 1 1 | 17 41 2 1 | 48 41 | 5408 | -0.010718 | | 2 1 1 1 | 26 41 2 1 | 57 41 | 5417 | 0.018836 | | 2 1 1 1 | 13 42 1 1 | 13 42 | 5507 | -0.020962 | | 2 1 1 1 | 14 42 1 1 | 14 42 | 5508 | 0.025419 | | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.042935 | | 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.019260 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.041138 | | 2 1 1 1 | 20 42 1 1 | 20 42 | 5514 | -0.008782 | | 2 1 1 1 | 21 42 1 1 | 21 42 | 5515 | 0.033583 | | 2 1 1 1 | 22 42 1 1 | 22 42 | 5516 | -0.018634 | | 2 1 1 1 | 25 42 1 1 | 25 42 | 5519 | 0.010932 | | 2 1 1 1 | 27 42 1 1 | 27 42 | 5521 | 0.016360 | | 2 1 1 1 | 29 42 1 1 | 29 42 | 5523 | -0.012622 | | 2 1 1 1 | 30 42 1 1 | 30 42 | 5524 | -0.014772 | | 2 1 1 1 | 13 42 2 1 | 44 42 | 5538 | -0.018462 | | 2 1 1 1 | 14 42 2 1 | 45 42 | 5539 | 0.023474 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.041499 | | 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.018369 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.040239 | | 2 1 1 1 | 21 42 2 1 | 52 42 | 5546 | 0.033304 | | 2 1 1 1 | 22 42 2 1 | 53 42 | 5547 | -0.018310 | | 2 1 1 1 | 25 42 2 1 | 56 42 | 5550 | 0.010787 | | 2 1 1 1 | 27 42 2 1 | 58 42 | 5552 | 0.016064 | | 2 1 1 1 | 29 42 2 1 | 60 42 | 5554 | -0.012560 | | 2 1 1 1 | 30 42 2 1 | 61 42 | 5555 | -0.014658 | | 2 1 1 1 | 2 43 1 1 | 2 43 | 5630 | 0.013430 | | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.008785 | | 2 1 1 1 | 4 43 1 1 | 4 43 | 5632 | 0.021865 | | 2 1 1 1 | 5 43 1 1 | 5 43 | 5633 | 0.011275 | | 2 1 1 1 | 7 43 1 1 | 7 43 | 5635 | 0.028994 | | 2 1 1 1 | 10 43 1 1 | 10 43 | 5638 | -0.020907 | | 2 1 1 1 | 11 43 1 1 | 11 43 | 5639 | 0.008996 | | 2 1 1 1 | 12 43 1 1 | 12 43 | 5640 | -0.023195 | | 2 1 1 1 | 14 43 1 1 | 14 43 | 5642 | 0.029081 | | 2 1 1 1 | 24 43 1 1 | 24 43 | 5652 | -0.014926 | | 2 1 1 1 | 22 43 2 1 | 53 43 | 5681 | 0.015575 | | 2 1 1 1 | 23 43 2 1 | 54 43 | 5682 | -0.018922 | | 2 1 1 1 | 24 43 2 1 | 55 43 | 5683 | 0.028921 | | 2 1 1 1 | 25 43 2 1 | 56 43 | 5684 | -0.015033 | | 2 1 1 1 | 28 43 2 1 | 59 43 | 5687 | 0.028443 | | 2 1 1 1 | 30 43 2 1 | 61 43 | 5689 | -0.020486 | | 2 1 1 1 | 31 43 2 1 | 62 43 | 5690 | 0.013278 | | 2 1 1 1 | 13 44 2 1 | 44 44 | 5806 | -0.009823 | | 2 1 1 1 | 16 44 2 1 | 47 44 | 5809 | -0.014085 | | 2 1 1 1 | 21 44 2 1 | 52 44 | 5814 | 0.010353 | | 2 1 1 1 | 23 44 2 1 | 54 44 | 5816 | -0.013018 | | 2 1 1 1 | 1 46 1 1 | 1 46 | 6031 | 0.009155 | | 2 1 1 1 | 5 46 1 1 | 5 46 | 6035 | 0.009814 | | 2 1 1 1 | 5 46 2 1 | 36 46 | 6066 | 0.009163 | | 1 1 2 1 | 24 1 1 1 | 86 1 | 86 | 0.010377 | | 1 1 2 1 | 25 1 1 1 | 87 1 | 87 | 0.010053 | | 1 1 2 1 | 3 41 1 1 | 65 41 | 5425 | 0.013852 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.012370 | | 1 1 2 1 | 30 41 1 1 | 92 41 | 5452 | 0.009231 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.020413 | | 1 1 2 1 | 34 41 1 1 | 96 41 | 5456 | -0.018973 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.015630 | | 1 1 2 1 | 36 41 1 1 | 98 41 | 5458 | -0.029760 | | 1 1 2 1 | 37 41 1 1 | 99 41 | 5459 | -0.014357 | | 1 1 2 1 | 39 41 1 1 | 101 41 | 5461 | -0.043148 | | 1 1 2 1 | 42 41 1 1 | 104 41 | 5464 | 0.027305 | | 1 1 2 1 | 43 41 1 1 | 105 41 | 5465 | -0.016907 | | 1 1 2 1 | 44 41 1 1 | 106 41 | 5466 | 0.033775 | | 1 1 2 1 | 46 41 1 1 | 108 41 | 5468 | -0.041977 | | 1 1 2 1 | 54 41 1 1 | 116 41 | 5476 | 0.009881 | | 1 1 2 1 | 56 41 1 1 | 118 41 | 5478 | 0.021408 | | 1 1 2 1 | 19 42 1 1 | 81 42 | 5575 | 0.009967 | | 1 1 2 1 | 25 42 1 1 | 87 42 | 5581 | 0.013686 | | 1 1 2 1 | 35 42 1 1 | 97 42 | 5591 | -0.012580 | | 1 1 2 1 | 43 42 1 1 | 105 42 | 5599 | -0.009127 | | 1 1 2 1 | 5 43 1 1 | 67 43 | 5695 | -0.011928 | | 1 1 2 1 | 8 43 1 1 | 70 43 | 5698 | 0.010069 | | 1 1 2 1 | 22 43 1 1 | 84 43 | 5712 | 0.012423 | | 1 1 2 1 | 23 43 1 1 | 85 43 | 5713 | -0.016445 | | 1 1 2 1 | 24 43 1 1 | 86 43 | 5714 | 0.027333 | | 1 1 2 1 | 25 43 1 1 | 87 43 | 5715 | -0.013790 | | 1 1 2 1 | 28 43 1 1 | 90 43 | 5718 | 0.027390 | | 1 1 2 1 | 30 43 1 1 | 92 43 | 5720 | -0.020337 | | 1 1 2 1 | 31 43 1 1 | 93 43 | 5721 | 0.012826 | | 1 1 2 1 | 36 43 1 1 | 98 43 | 5726 | -0.011523 | | 1 1 2 1 | 39 43 1 1 | 101 43 | 5729 | 0.009941 | | 1 1 2 1 | 31 44 1 1 | 93 44 | 5855 | -0.011619 | | 1 1 2 1 | 32 44 1 1 | 94 44 | 5856 | 0.011504 | | 1 1 2 1 | 33 44 1 1 | 95 44 | 5857 | -0.015823 | | 1 1 2 1 | 37 44 1 1 | 99 44 | 5861 | -0.014340 | | 1 1 2 1 | 39 44 1 1 | 101 44 | 5863 | 0.010562 | | 1 1 2 1 | 22 45 1 1 | 84 45 | 5980 | 0.009255 | | 1 1 2 1 | 25 45 1 1 | 87 45 | 5983 | 0.009856 | | 1 1 2 1 | 28 45 1 1 | 90 45 | 5986 | -0.009685 | | 1 1 2 1 | 32 45 1 1 | 94 45 | 5990 | 0.010758 | | 4 1 3 1 | 9 1 1 1 | 127 1 | 127 | 0.008870 | | 4 1 3 1 | 11 1 1 1 | 129 1 | 129 | 0.011235 | | 4 1 3 1 | 12 1 1 1 | 130 1 | 130 | -0.009093 | | 4 1 3 1 | 2 41 1 1 | 120 41 | 5480 | -0.010778 | | 4 1 3 1 | 5 41 1 1 | 123 41 | 5483 | 0.011416 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | 0.009510 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | -0.015104 | | 4 1 3 1 | 8 44 1 1 | 126 44 | 5888 | -0.012960 | | 4 1 3 1 | 12 44 1 1 | 130 44 | 5892 | -0.012675 | | 4 1 3 1 | 14 44 1 1 | 132 44 | 5894 | 0.010015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195155 Printed all double excitations greater than 0.008751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1409 % Double Excitation Contribution : 4.8591 % ||T1||/||T2|| : 4.4249 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 | | -0.240281 | | 1 2 | 2 1 | 64 | | -0.242544 | | 1 2 | 3 1 | 65 | | -0.779780 | | 1 2 | 4 1 | 66 | | -0.311084 | | 1 2 | 7 1 | 69 | | -0.297680 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 29 1 2 | 1 85 | 11257 | -0.047494 | | 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | 0.054646 | | 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | 0.052469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.195080 Printed all double excitations greater than 0.044087 ******************************************************************************* -------------------------- 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 0.2290619442 6.2330925705 2 0.3058551517 8.3227420460 3 0.3070016985 8.3539411703 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.060485717274446 @@ 2 2 -106.983692509720143 @@ 2 3 -106.982545962963329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3460 % Double Excitation Contribution (+/-): 0.4236 % / 1.2304 % ||T1||/||T2|| : 7.7110 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 | | 0.832037 | | 1 2 | 2 1 | 64 | | -0.445080 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.028197 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.028251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.198339 Printed all double excitations greater than 0.025722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4061 % Double Excitation Contribution (+/-): 0.4222 % / 1.1717 % ||T1||/||T2|| : 7.8575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 65 | | -0.301628 | | 2 1 | 1 2 | 32 | | 0.692373 | | 2 1 | 2 2 | 33 | | -0.485129 | | 2 1 | 3 2 | 34 | | 0.246854 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | -0.005153 | | 2 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.006896 | | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.005560 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | -0.005720 | | 2 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.009468 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.005192 | | 2 1 1 1 | 26 41 2 1 | 57 41 | (+) 5417 | 0.005615 | | 2 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | -0.008611 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.007623 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.010280 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.014238 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.018852 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.005557 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.008321 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.014958 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.018506 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | 0.012894 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.015270 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.007083 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.008399 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (+) 5521 | 0.005879 | | 2 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.007406 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (+) 5523 | -0.005368 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005747 | | 2 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.006698 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.007383 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.008475 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.009372 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.010778 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.016366 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.019021 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.007305 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.008439 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.015296 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.018437 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.012645 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.015226 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.007152 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.008388 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.005883 | | 2 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.007352 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005232 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005750 | | 2 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.006692 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.005900 | | 2 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.009655 | | 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.013456 | | 2 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | 0.009630 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.010915 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.013765 | | 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007136 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.007273 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.008508 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.012661 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.006561 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.010535 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.013115 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (+) 5689 | -0.007965 | | 2 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | 0.009653 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | 0.005227 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.006146 | | 2 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | 0.006665 | | 2 1 1 1 | 21 44 2 1 | 52 44 | (-) 5814 | -0.005121 | | 2 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.006480 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.005679 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.005372 | | 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | 0.009058 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.006941 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.008341 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.006425 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.007835 | | 2 1 1 1 | 1 29 2 2 | 32 85 | (+) 11288 | -0.005899 | | 2 1 1 1 | 1 29 2 2 | 32 85 | (-) 11288 | 0.007117 | | 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | -0.005234 | | 1 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006328 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.005344 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.008823 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.008469 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.007332 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | 0.013284 | | 1 1 2 1 | 37 41 1 1 | 99 41 | (-) 5459 | 0.006417 | | 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | 0.019585 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | -0.012388 | | 1 1 2 1 | 43 41 1 1 | 105 41 | (-) 5465 | 0.007733 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.015416 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.019190 | | 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | -0.009815 | | 1 1 2 1 | 25 42 1 1 | 87 42 | (-) 5581 | -0.006528 | | 1 1 2 1 | 35 42 1 1 | 97 42 | (-) 5591 | 0.005996 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.005578 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | 0.005131 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | -0.005957 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.006822 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.007882 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.011142 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.013089 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.005778 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.006603 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.010882 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.013100 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (+) 5720 | -0.007869 | | 1 1 2 1 | 30 43 1 1 | 92 43 | (-) 5720 | 0.009722 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | 0.005267 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.006133 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.005503 | | 1 1 2 1 | 33 44 1 1 | 95 44 | (-) 5857 | 0.005897 | | 1 1 2 1 | 37 44 1 1 | 99 44 | (-) 5861 | 0.006331 | | 1 1 2 1 | 39 44 1 1 | 101 44 | (-) 5863 | -0.005102 | | 1 1 2 1 | 32 45 1 1 | 94 45 | (-) 5990 | -0.005204 | | 1 1 2 1 | 19 28 1 2 | 81 84 | (-) 11203 | -0.006698 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | 0.005367 | | 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.006201 | | 4 1 3 1 | 11 1 1 1 | 129 1 | (-) 129 | -0.005173 | | 4 1 3 1 | 5 41 1 1 | 123 41 | (-) 5483 | -0.005230 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | 0.006114 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (+) 5888 | -0.005276 | | 4 1 3 1 | 8 44 1 1 | 126 44 | (-) 5888 | 0.006508 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (+) 5892 | -0.005104 | | 4 1 3 1 | 12 44 1 1 | 130 44 | (-) 5892 | 0.006333 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.005804 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.010262 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.010017 | | 4 1 3 1 | 7 38 1 2 | 125 94 | (+) 12587 | -0.005710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.198400 Printed all double excitations greater than 0.005050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3932 % Double Excitation Contribution (+/-): 0.4089 % / 1.1979 % ||T1||/||T2|| : 7.8254 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 | | -0.248219 | | 1 2 | 2 1 | 64 | | -0.217833 | | 1 2 | 3 1 | 65 | | -0.712383 | | 1 2 | 4 1 | 66 | | -0.303211 | | 1 2 | 7 1 | 69 | | -0.309070 | | 2 1 | 1 2 | 32 | | -0.308864 | | 2 1 | 2 2 | 33 | | 0.206083 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | 0.006151 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.008673 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.006910 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.008447 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (+) 5515 | -0.005100 | | 2 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.006801 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.007296 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.008492 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.006820 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.008232 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.005638 | | 2 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.006782 | | 2 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.005675 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.005848 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.006070 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.006011 | | 2 1 1 1 | 7 6 1 2 | 7 62 | (-) 8181 | -0.005206 | | 2 1 1 1 | 1 26 1 2 | 1 82 | (-) 10855 | -0.005498 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.005453 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | -0.009032 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | -0.008670 | | 2 1 1 1 | 24 26 2 2 | 55 82 | (-) 10909 | 0.007153 | | 2 1 1 1 | 21 28 1 2 | 21 84 | (-) 11143 | -0.006816 | | 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | 0.005776 | | 2 1 1 1 | 27 28 1 2 | 27 84 | (-) 11149 | -0.009274 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | -0.006135 | | 2 1 1 1 | 6 28 2 2 | 37 84 | (-) 11159 | 0.008816 | | 2 1 1 1 | 1 29 1 2 | 1 85 | (-) 11257 | 0.021390 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | -0.011687 | | 2 1 1 1 | 5 29 1 2 | 5 85 | (-) 11261 | 0.007315 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | 0.009106 | | 2 1 1 1 | 9 29 1 2 | 9 85 | (-) 11265 | -0.009509 | | 2 1 1 1 | 10 29 1 2 | 10 85 | (-) 11266 | -0.007304 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (+) 11280 | 0.007262 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.008594 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.009174 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.010684 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.016399 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.019737 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | -0.006825 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | 0.008118 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.015163 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.018493 | | 2 1 1 1 | 1 29 2 2 | 32 85 | (+) 11288 | -0.013999 | | 2 1 1 1 | 1 29 2 2 | 32 85 | (-) 11288 | 0.016898 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | 0.007014 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | -0.008795 | | 2 1 1 1 | 5 29 2 2 | 36 85 | (-) 11292 | 0.005410 | | 2 1 1 1 | 7 29 2 2 | 38 85 | (+) 11294 | -0.005411 | | 2 1 1 1 | 7 29 2 2 | 38 85 | (-) 11294 | 0.006817 | | 2 1 1 1 | 9 29 2 2 | 40 85 | (+) 11296 | 0.005968 | | 2 1 1 1 | 9 29 2 2 | 40 85 | (-) 11296 | -0.007291 | | 2 1 1 1 | 10 29 2 2 | 41 85 | (-) 11297 | -0.005812 | | 2 1 1 1 | 3 30 2 2 | 34 86 | (-) 11424 | 0.006032 | | 2 1 1 1 | 4 30 2 2 | 35 86 | (-) 11425 | -0.009461 | | 2 1 1 1 | 8 30 2 2 | 39 86 | (-) 11429 | -0.009978 | | 2 1 1 1 | 10 30 2 2 | 41 86 | (-) 11431 | 0.008171 | | 2 1 1 1 | 11 30 2 2 | 42 86 | (-) 11432 | -0.005081 | | 2 1 1 1 | 28 32 2 2 | 59 88 | (+) 11717 | -0.005705 | | 2 1 1 1 | 21 34 1 2 | 21 90 | (-) 11947 | -0.008635 | | 2 1 1 1 | 25 34 1 2 | 25 90 | (-) 11951 | -0.009061 | | 2 1 1 1 | 27 34 1 2 | 27 90 | (-) 11953 | 0.009213 | | 2 1 1 1 | 21 34 2 2 | 52 90 | (+) 11978 | 0.005162 | | 2 1 1 1 | 21 34 2 2 | 52 90 | (-) 11978 | -0.008175 | | 2 1 1 1 | 25 34 2 2 | 56 90 | (+) 11982 | 0.005333 | | 2 1 1 1 | 25 34 2 2 | 56 90 | (-) 11982 | -0.007560 | | 2 1 1 1 | 27 34 2 2 | 58 90 | (+) 11984 | -0.006066 | | 2 1 1 1 | 27 34 2 2 | 58 90 | (-) 11984 | 0.007906 | | 2 1 1 1 | 5 35 1 2 | 5 91 | (+) 12065 | -0.009211 | | 2 1 1 1 | 15 41 1 2 | 15 97 | (+) 12879 | -0.006821 | | 2 1 1 1 | 17 44 1 2 | 17 100 | (+) 13283 | -0.006482 | | 2 1 1 1 | 26 45 2 2 | 57 101 | (+) 13457 | 0.010295 | | 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | -0.012035 | | 2 1 1 1 | 4 48 1 2 | 4 104 | (+) 13806 | -0.005255 | | 2 1 1 1 | 13 54 1 2 | 13 110 | (+) 14619 | 0.006071 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.006079 | | 1 1 2 1 | 39 41 1 1 | 101 41 | (-) 5461 | -0.008712 | | 1 1 2 1 | 42 41 1 1 | 104 41 | (-) 5464 | 0.005560 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | 0.006854 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.008563 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.005574 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.005581 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | 0.006637 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | -0.006875 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | 0.005856 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | -0.006575 | | 1 1 2 1 | 24 26 1 2 | 86 82 | (-) 10940 | 0.005367 | | 1 1 2 1 | 27 27 1 2 | 89 83 | (-) 11077 | -0.006887 | | 1 1 2 1 | 31 27 1 2 | 93 83 | (-) 11081 | -0.006908 | | 1 1 2 1 | 33 27 1 2 | 95 83 | (-) 11083 | 0.006642 | | 1 1 2 1 | 12 28 1 2 | 74 84 | (-) 11196 | 0.007668 | | 1 1 2 1 | 14 28 1 2 | 76 84 | (-) 11198 | -0.006886 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.006324 | | 1 1 2 1 | 16 28 1 2 | 78 84 | (-) 11200 | -0.010699 | | 1 1 2 1 | 19 28 1 2 | 81 84 | (-) 11203 | -0.016165 | | 1 1 2 1 | 22 28 1 2 | 84 84 | (-) 11206 | 0.009200 | | 1 1 2 1 | 23 28 1 2 | 85 84 | (-) 11207 | -0.007804 | | 1 1 2 1 | 24 28 1 2 | 86 84 | (-) 11208 | 0.012690 | | 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | -0.014707 | | 1 1 2 1 | 36 28 1 2 | 98 84 | (-) 11220 | 0.007202 | | 1 1 2 1 | 38 28 1 2 | 100 84 | (-) 11222 | -0.005991 | | 1 1 2 1 | 51 29 1 2 | 113 85 | (+) 11369 | 0.007005 | | 1 1 2 1 | 4 30 1 2 | 66 86 | (+) 11456 | 0.005930 | | 1 1 2 1 | 4 30 1 2 | 66 86 | (-) 11456 | -0.008335 | | 1 1 2 1 | 8 30 1 2 | 70 86 | (+) 11460 | 0.006360 | | 1 1 2 1 | 8 30 1 2 | 70 86 | (-) 11460 | -0.008273 | | 1 1 2 1 | 10 30 1 2 | 72 86 | (-) 11462 | 0.006397 | | 1 1 2 1 | 45 33 1 2 | 107 89 | (-) 11899 | -0.006993 | | 1 1 2 1 | 50 33 1 2 | 112 89 | (-) 11904 | 0.005192 | | 1 1 2 1 | 52 33 1 2 | 114 89 | (-) 11906 | -0.005941 | | 1 1 2 1 | 49 42 1 2 | 111 98 | (+) 13109 | 0.007628 | | 4 1 3 1 | 2 27 1 2 | 120 83 | (-) 11108 | -0.006061 | | 4 1 3 1 | 6 27 1 2 | 124 83 | (-) 11112 | -0.005614 | | 4 1 3 1 | 8 27 1 2 | 126 83 | (-) 11114 | 0.005402 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.010193 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.013186 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.023985 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | 0.010475 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.023559 | | 4 1 3 1 | 3 29 1 2 | 121 85 | (-) 11377 | -0.006668 | | 4 1 3 1 | 8 29 1 2 | 126 85 | (-) 11382 | 0.005313 | | 4 1 3 1 | 10 29 1 2 | 128 85 | (-) 11384 | -0.006435 | | 4 1 3 1 | 7 38 1 2 | 125 94 | (+) 12587 | -0.013402 | | 4 1 3 1 | 8 38 1 2 | 126 94 | (+) 12588 | -0.005303 | | 2 2 1 2 | 1 5 1 1 | 1 117 | (+) 15545 | 0.005883 | | 1 2 2 2 | 15 17 1 1 | 77 129 | (-) 17229 | 0.005164 | | 4 2 3 2 | 1 5 1 1 | 119 117 | (-) 15663 | 0.007164 | | 2 3 1 3 | 31 24 1 1 | 31 167 | (-) 22275 | 0.005164 | | 1 3 2 3 | 23 21 1 1 | 85 164 | (-) 21927 | -0.007164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198387 Printed all double excitations greater than 0.005070 ******************************************************************************* -------------------------- 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 0.2314333671 6.2976222708 2 0.3083176745 8.3897506991 3 0.3107071115 8.4547705872 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.058114294350077 @@ 3 2 -106.981229986953991 @@ 3 3 -106.978840549959813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0198 % Double Excitation Contribution : 4.9802 % ||T1||/||T2|| : 4.3680 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 | | 0.832279 | | 1 3 | 2 1 | 80 | | -0.431557 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.045772 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.057764 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.057160 | | 3 1 1 1 | 25 47 2 2 | 56 103 | 13724 | 0.047061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.194956 Printed all double excitations greater than 0.044633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2139 % Double Excitation Contribution : 4.7861 % ||T1||/||T2|| : 4.4602 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 | | 0.757920 | | 3 1 | 2 2 | 33 | | -0.510370 | | 3 1 | 3 2 | 34 | | 0.252336 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 1 | 1 2 | 135 | 0.009377 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 158 | 0.008870 | | 3 1 1 1 | 26 2 1 1 | 26 2 | 160 | 0.011235 | | 3 1 1 1 | 27 2 1 1 | 27 2 | 161 | -0.009093 | | 3 1 1 1 | 1 2 2 1 | 32 2 | 166 | 0.009395 | | 3 1 1 1 | 10 41 2 1 | 41 41 | 5401 | -0.015040 | | 3 1 1 1 | 11 41 2 1 | 42 41 | 5402 | 0.012120 | | 3 1 1 1 | 16 41 2 1 | 47 41 | 5407 | -0.020708 | | 3 1 1 1 | 17 41 2 1 | 48 41 | 5408 | -0.010718 | | 3 1 1 1 | 26 41 2 1 | 57 41 | 5417 | 0.018836 | | 3 1 1 1 | 13 42 1 1 | 13 42 | 5507 | -0.018462 | | 3 1 1 1 | 14 42 1 1 | 14 42 | 5508 | 0.023474 | | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.041499 | | 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | 0.018369 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.040239 | | 3 1 1 1 | 21 42 1 1 | 21 42 | 5515 | 0.033304 | | 3 1 1 1 | 22 42 1 1 | 22 42 | 5516 | -0.018310 | | 3 1 1 1 | 25 42 1 1 | 25 42 | 5519 | 0.010787 | | 3 1 1 1 | 27 42 1 1 | 27 42 | 5521 | 0.016064 | | 3 1 1 1 | 29 42 1 1 | 29 42 | 5523 | -0.012560 | | 3 1 1 1 | 30 42 1 1 | 30 42 | 5524 | -0.014658 | | 3 1 1 1 | 13 42 2 1 | 44 42 | 5538 | -0.020962 | | 3 1 1 1 | 14 42 2 1 | 45 42 | 5539 | 0.025419 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.042935 | | 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | 0.019260 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.041138 | | 3 1 1 1 | 20 42 2 1 | 51 42 | 5545 | -0.008782 | | 3 1 1 1 | 21 42 2 1 | 52 42 | 5546 | 0.033583 | | 3 1 1 1 | 22 42 2 1 | 53 42 | 5547 | -0.018634 | | 3 1 1 1 | 25 42 2 1 | 56 42 | 5550 | 0.010932 | | 3 1 1 1 | 27 42 2 1 | 58 42 | 5552 | 0.016360 | | 3 1 1 1 | 29 42 2 1 | 60 42 | 5554 | -0.012622 | | 3 1 1 1 | 30 42 2 1 | 61 42 | 5555 | -0.014772 | | 3 1 1 1 | 2 43 1 1 | 2 43 | 5630 | 0.013430 | | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.008785 | | 3 1 1 1 | 4 43 1 1 | 4 43 | 5632 | 0.021865 | | 3 1 1 1 | 5 43 1 1 | 5 43 | 5633 | 0.011275 | | 3 1 1 1 | 7 43 1 1 | 7 43 | 5635 | 0.028994 | | 3 1 1 1 | 10 43 1 1 | 10 43 | 5638 | -0.020907 | | 3 1 1 1 | 11 43 1 1 | 11 43 | 5639 | 0.008996 | | 3 1 1 1 | 12 43 1 1 | 12 43 | 5640 | -0.023195 | | 3 1 1 1 | 14 43 1 1 | 14 43 | 5642 | 0.029081 | | 3 1 1 1 | 24 43 1 1 | 24 43 | 5652 | -0.014926 | | 3 1 1 1 | 22 43 2 1 | 53 43 | 5681 | 0.012423 | | 3 1 1 1 | 23 43 2 1 | 54 43 | 5682 | -0.016445 | | 3 1 1 1 | 24 43 2 1 | 55 43 | 5683 | 0.027333 | | 3 1 1 1 | 25 43 2 1 | 56 43 | 5684 | -0.013790 | | 3 1 1 1 | 28 43 2 1 | 59 43 | 5687 | 0.027390 | | 3 1 1 1 | 30 43 2 1 | 61 43 | 5689 | -0.020337 | | 3 1 1 1 | 31 43 2 1 | 62 43 | 5690 | 0.012826 | | 3 1 1 1 | 13 44 2 1 | 44 44 | 5806 | -0.009823 | | 3 1 1 1 | 16 44 2 1 | 47 44 | 5809 | -0.014085 | | 3 1 1 1 | 21 44 2 1 | 52 44 | 5814 | 0.010353 | | 3 1 1 1 | 23 44 2 1 | 54 44 | 5816 | -0.013018 | | 3 1 1 1 | 5 46 1 1 | 5 46 | 6035 | 0.009163 | | 3 1 1 1 | 1 46 2 1 | 32 46 | 6062 | 0.009155 | | 3 1 1 1 | 5 46 2 1 | 36 46 | 6066 | 0.009814 | | 4 1 2 1 | 3 41 1 1 | 65 41 | 5425 | 0.013852 | | 4 1 2 1 | 5 43 1 1 | 67 43 | 5695 | -0.011523 | | 4 1 2 1 | 8 43 1 1 | 70 43 | 5698 | 0.009941 | | 1 1 3 1 | 8 1 1 1 | 86 1 | 86 | 0.010377 | | 1 1 3 1 | 9 1 1 1 | 87 1 | 87 | 0.010053 | | 1 1 3 1 | 49 1 1 1 | 127 1 | 127 | 0.008863 | | 1 1 3 1 | 51 1 1 1 | 129 1 | 129 | 0.011212 | | 1 1 3 1 | 52 1 1 1 | 130 1 | 130 | -0.009083 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.012370 | | 1 1 3 1 | 14 41 1 1 | 92 41 | 5452 | 0.009231 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.020413 | | 1 1 3 1 | 18 41 1 1 | 96 41 | 5456 | -0.018973 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.015630 | | 1 1 3 1 | 20 41 1 1 | 98 41 | 5458 | -0.029760 | | 1 1 3 1 | 21 41 1 1 | 99 41 | 5459 | -0.014357 | | 1 1 3 1 | 23 41 1 1 | 101 41 | 5461 | -0.043148 | | 1 1 3 1 | 26 41 1 1 | 104 41 | 5464 | 0.027305 | | 1 1 3 1 | 27 41 1 1 | 105 41 | 5465 | -0.016907 | | 1 1 3 1 | 28 41 1 1 | 106 41 | 5466 | 0.033775 | | 1 1 3 1 | 30 41 1 1 | 108 41 | 5468 | -0.041977 | | 1 1 3 1 | 38 41 1 1 | 116 41 | 5476 | 0.009881 | | 1 1 3 1 | 40 41 1 1 | 118 41 | 5478 | 0.021408 | | 1 1 3 1 | 42 41 1 1 | 120 41 | 5480 | -0.010778 | | 1 1 3 1 | 45 41 1 1 | 123 41 | 5483 | 0.011416 | | 1 1 3 1 | 3 42 1 1 | 81 42 | 5575 | 0.009967 | | 1 1 3 1 | 9 42 1 1 | 87 42 | 5581 | 0.013686 | | 1 1 3 1 | 19 42 1 1 | 97 42 | 5591 | -0.012580 | | 1 1 3 1 | 27 42 1 1 | 105 42 | 5599 | -0.009127 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | 0.009510 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | -0.015104 | | 1 1 3 1 | 6 43 1 1 | 84 43 | 5712 | 0.015575 | | 1 1 3 1 | 7 43 1 1 | 85 43 | 5713 | -0.018922 | | 1 1 3 1 | 8 43 1 1 | 86 43 | 5714 | 0.028921 | | 1 1 3 1 | 9 43 1 1 | 87 43 | 5715 | -0.015033 | | 1 1 3 1 | 12 43 1 1 | 90 43 | 5718 | 0.028443 | | 1 1 3 1 | 14 43 1 1 | 92 43 | 5720 | -0.020486 | | 1 1 3 1 | 15 43 1 1 | 93 43 | 5721 | 0.013278 | | 1 1 3 1 | 20 43 1 1 | 98 43 | 5726 | -0.011928 | | 1 1 3 1 | 23 43 1 1 | 101 43 | 5729 | 0.010069 | | 1 1 3 1 | 17 44 1 1 | 95 44 | 5857 | -0.012960 | | 1 1 3 1 | 21 44 1 1 | 99 44 | 5861 | -0.012675 | | 1 1 3 1 | 23 44 1 1 | 101 44 | 5863 | 0.010015 | | 1 1 3 1 | 46 44 1 1 | 124 44 | 5886 | -0.011619 | | 1 1 3 1 | 47 44 1 1 | 125 44 | 5887 | 0.011504 | | 1 1 3 1 | 48 44 1 1 | 126 44 | 5888 | -0.015823 | | 1 1 3 1 | 52 44 1 1 | 130 44 | 5892 | -0.014340 | | 1 1 3 1 | 54 44 1 1 | 132 44 | 5894 | 0.010562 | | 1 1 3 1 | 6 45 1 1 | 84 45 | 5980 | 0.009255 | | 1 1 3 1 | 9 45 1 1 | 87 45 | 5983 | 0.009856 | | 1 1 3 1 | 12 45 1 1 | 90 45 | 5986 | -0.009685 | | 1 1 3 1 | 16 45 1 1 | 94 45 | 5990 | 0.010758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195155 Printed all double excitations greater than 0.008751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1409 % Double Excitation Contribution : 4.8591 % ||T1||/||T2|| : 4.4249 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 | | -0.240281 | | 1 3 | 2 1 | 80 | | -0.242544 | | 1 3 | 3 1 | 81 | | -0.779780 | | 1 3 | 4 1 | 82 | | -0.311084 | | 1 3 | 7 1 | 85 | | -0.297680 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 50 1 2 | 2 106 | 14072 | -0.047494 | | 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | 0.054646 | | 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | 0.052469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.195080 Printed all double excitations greater than 0.044087 ******************************************************************************* -------------------------- 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 0.2290619442 6.2330925705 2 0.3058551517 8.3227420460 3 0.3070016985 8.3539411703 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.060485717274403 @@ 3 2 -106.983692509720143 @@ 3 3 -106.982545962963286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3460 % Double Excitation Contribution (+/-): 0.4236 % / 1.2304 % ||T1||/||T2|| : 7.7110 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 | | 0.832037 | | 1 3 | 2 1 | 80 | | -0.445080 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.028197 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.028251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.198339 Printed all double excitations greater than 0.025722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4061 % Double Excitation Contribution (+/-): 0.4222 % / 1.1717 % ||T1||/||T2|| : 7.8575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 81 | | -0.301628 | | 3 1 | 1 2 | 32 | | 0.692373 | | 3 1 | 2 2 | 33 | | -0.485129 | | 3 1 | 3 2 | 34 | | 0.246854 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 2 1 1 | 26 2 | (-) 160 | -0.005173 | | 3 1 1 1 | 10 41 2 1 | 41 41 | (-) 5401 | 0.006896 | | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.005560 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (+) 5407 | -0.005720 | | 3 1 1 1 | 16 41 2 1 | 47 41 | (-) 5407 | 0.009468 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.005192 | | 3 1 1 1 | 26 41 2 1 | 57 41 | (+) 5417 | 0.005615 | | 3 1 1 1 | 26 41 2 1 | 57 41 | (-) 5417 | -0.008611 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.008475 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.010778 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.019021 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.008439 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.018437 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | -0.015226 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.008388 | | 3 1 1 1 | 27 42 1 1 | 27 42 | (-) 5521 | -0.007352 | | 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005750 | | 3 1 1 1 | 30 42 1 1 | 30 42 | (-) 5524 | 0.006692 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.007623 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.010280 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.014238 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.018852 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.005557 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.008321 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.014958 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.018506 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | 0.012894 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | -0.015270 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.007083 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.008399 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (+) 5552 | 0.005879 | | 3 1 1 1 | 27 42 2 1 | 58 42 | (-) 5552 | -0.007406 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (+) 5554 | -0.005368 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005747 | | 3 1 1 1 | 30 42 2 1 | 61 42 | (-) 5555 | 0.006698 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | -0.005900 | | 3 1 1 1 | 4 43 1 1 | 4 43 | (-) 5632 | -0.009655 | | 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | -0.013456 | | 3 1 1 1 | 10 43 1 1 | 10 43 | (-) 5638 | 0.009630 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | 0.010915 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.013765 | | 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | 0.007136 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | -0.005957 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.007882 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.013089 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.006603 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.013100 | | 3 1 1 1 | 30 43 2 1 | 61 43 | (-) 5689 | 0.009722 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.006133 | | 3 1 1 1 | 16 44 2 1 | 47 44 | (-) 5809 | 0.006665 | | 3 1 1 1 | 21 44 2 1 | 52 44 | (-) 5814 | -0.005121 | | 3 1 1 1 | 23 44 2 1 | 54 44 | (-) 5816 | 0.006480 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.005679 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.005372 | | 3 1 1 1 | 20 49 2 2 | 51 105 | (-) 13987 | -0.006698 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | 0.005367 | | 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.006201 | | 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | 0.009058 | | 4 1 2 1 | 3 41 1 1 | 65 41 | (-) 5425 | -0.006328 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.005503 | | 1 1 3 1 | 51 1 1 1 | 129 1 | (-) 129 | -0.005153 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.005344 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.008823 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.008469 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.007332 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | 0.013284 | | 1 1 3 1 | 21 41 1 1 | 99 41 | (-) 5459 | 0.006417 | | 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | 0.019585 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | -0.012388 | | 1 1 3 1 | 27 41 1 1 | 105 41 | (-) 5465 | 0.007733 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.015416 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.019190 | | 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | -0.009815 | | 1 1 3 1 | 45 41 1 1 | 123 41 | (-) 5483 | -0.005230 | | 1 1 3 1 | 9 42 1 1 | 87 42 | (-) 5581 | -0.006528 | | 1 1 3 1 | 19 42 1 1 | 97 42 | (-) 5591 | 0.005996 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | 0.006114 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.007273 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.008508 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.012661 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.006561 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.010535 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.013115 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (+) 5720 | -0.007965 | | 1 1 3 1 | 14 43 1 1 | 92 43 | (-) 5720 | 0.009653 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | 0.005227 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.006146 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.005578 | | 1 1 3 1 | 17 44 1 1 | 95 44 | (-) 5857 | 0.006508 | | 1 1 3 1 | 21 44 1 1 | 99 44 | (-) 5861 | 0.006333 | | 1 1 3 1 | 48 44 1 1 | 126 44 | (-) 5888 | 0.005897 | | 1 1 3 1 | 52 44 1 1 | 130 44 | (-) 5892 | 0.006331 | | 1 1 3 1 | 54 44 1 1 | 132 44 | (-) 5894 | -0.005102 | | 1 1 3 1 | 16 45 1 1 | 94 45 | (-) 5990 | -0.005204 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.008341 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.007835 | | 1 1 3 1 | 27 49 1 2 | 105 105 | (-) 14041 | 0.007117 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.005804 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.010262 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.010017 | | 1 2 3 2 | 17 3 1 1 | 95 115 | (+) 15371 | -0.005710 | | 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | -0.005234 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.015296 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | -0.012645 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.007152 | | 4 2 1 1 | 10 16 1 2 | 10 47 | (+) 27650 | -0.005883 | | 4 2 1 1 | 12 16 1 2 | 12 47 | (+) 27652 | 0.005232 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | -0.005131 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.006822 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.011142 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.005778 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.010882 | | 3 2 2 1 | 12 17 1 2 | 44 48 | (+) 27778 | 0.007869 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | -0.005267 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.007383 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.009372 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.016366 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.007305 | | 2 2 3 1 | 15 18 1 2 | 78 49 | (+) 27906 | 0.005276 | | 2 2 3 1 | 19 18 1 2 | 82 49 | (+) 27910 | 0.005104 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.006425 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.006941 | | 2 1 3 2 | 22 40 1 1 | 85 102 | (+) 32895 | 0.005899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.198400 Printed all double excitations greater than 0.005050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3932 % Double Excitation Contribution (+/-): 0.4089 % / 1.1979 % ||T1||/||T2|| : 7.8254 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 | | -0.248219 | | 1 3 | 2 1 | 80 | | -0.217833 | | 1 3 | 3 1 | 81 | | -0.712383 | | 1 3 | 4 1 | 82 | | -0.303211 | | 1 3 | 7 1 | 85 | | -0.309070 | | 3 1 | 1 2 | 32 | | -0.308864 | | 3 1 | 2 2 | 33 | | 0.206083 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.008492 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.008232 | | 3 1 1 1 | 21 42 1 1 | 21 42 | (-) 5515 | 0.006782 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.006151 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.008673 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.006910 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.008447 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (+) 5546 | -0.005100 | | 3 1 1 1 | 21 42 2 1 | 52 42 | (-) 5546 | 0.006801 | | 3 1 1 1 | 7 43 1 1 | 7 43 | (-) 5635 | 0.005675 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.005848 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.005574 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.005581 | | 3 1 1 1 | 7 6 1 2 | 7 62 | (-) 8181 | -0.005206 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | -0.006875 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | -0.006575 | | 3 1 1 1 | 25 47 1 2 | 25 103 | (-) 13693 | 0.005367 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | -0.009032 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | -0.008670 | | 3 1 1 1 | 25 47 2 2 | 56 103 | (-) 13724 | 0.007153 | | 3 1 1 1 | 28 48 2 2 | 59 104 | (-) 13861 | -0.006061 | | 3 1 1 1 | 7 49 1 2 | 7 105 | (-) 13943 | 0.008816 | | 3 1 1 1 | 13 49 2 2 | 44 105 | (-) 13980 | 0.007668 | | 3 1 1 1 | 15 49 2 2 | 46 105 | (-) 13982 | -0.006886 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.006324 | | 3 1 1 1 | 17 49 2 2 | 48 105 | (-) 13984 | -0.010699 | | 3 1 1 1 | 20 49 2 2 | 51 105 | (-) 13987 | -0.016165 | | 3 1 1 1 | 23 49 2 2 | 54 105 | (-) 13990 | 0.009200 | | 3 1 1 1 | 24 49 2 2 | 55 105 | (-) 13991 | -0.007804 | | 3 1 1 1 | 25 49 2 2 | 56 105 | (-) 13992 | 0.012690 | | 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | -0.014707 | | 3 1 1 1 | 2 50 1 2 | 2 106 | (-) 14072 | 0.021390 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | -0.011687 | | 3 1 1 1 | 6 50 1 2 | 6 106 | (-) 14076 | 0.007315 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | 0.009106 | | 3 1 1 1 | 10 50 1 2 | 10 106 | (-) 14080 | -0.009509 | | 3 1 1 1 | 11 50 1 2 | 11 106 | (-) 14081 | -0.007304 | | 3 1 1 1 | 5 51 1 2 | 5 107 | (-) 14209 | -0.008335 | | 3 1 1 1 | 9 51 1 2 | 9 107 | (-) 14213 | -0.008273 | | 3 1 1 1 | 11 51 1 2 | 11 107 | (-) 14215 | 0.006397 | | 3 1 1 1 | 4 51 2 2 | 35 107 | (-) 14239 | 0.006032 | | 3 1 1 1 | 5 51 2 2 | 36 107 | (-) 14240 | -0.009461 | | 3 1 1 1 | 9 51 2 2 | 40 107 | (-) 14244 | -0.009978 | | 3 1 1 1 | 11 51 2 2 | 42 107 | (-) 14246 | 0.008171 | | 3 1 1 1 | 12 51 2 2 | 43 107 | (-) 14247 | -0.005081 | | 3 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | -0.005705 | | 3 1 1 1 | 22 55 1 2 | 22 111 | (-) 14762 | -0.008635 | | 3 1 1 1 | 26 55 1 2 | 26 111 | (-) 14766 | -0.009061 | | 3 1 1 1 | 28 55 1 2 | 28 111 | (-) 14768 | 0.009213 | | 4 1 2 1 | 7 38 1 2 | 69 94 | (-) 12531 | 0.005164 | | 4 1 2 1 | 1 48 1 2 | 63 104 | (-) 13865 | -0.005614 | | 4 1 2 1 | 3 48 1 2 | 65 104 | (-) 13867 | 0.005402 | | 4 1 2 1 | 6 49 1 2 | 68 105 | (-) 14004 | 0.007202 | | 4 1 2 1 | 8 49 1 2 | 70 105 | (-) 14006 | -0.005991 | | 4 1 2 1 | 15 54 1 2 | 77 110 | (-) 14683 | -0.006993 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.006079 | | 1 1 3 1 | 23 41 1 1 | 101 41 | (-) 5461 | -0.008712 | | 1 1 3 1 | 26 41 1 1 | 104 41 | (-) 5464 | 0.005560 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | 0.006854 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.008563 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.006070 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.006011 | | 1 1 3 1 | 45 35 1 2 | 123 91 | (-) 12183 | -0.007164 | | 1 1 3 1 | 27 46 1 2 | 105 102 | (-) 13639 | -0.005498 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.005453 | | 1 1 3 1 | 12 48 1 2 | 90 104 | (-) 13892 | -0.006887 | | 1 1 3 1 | 16 48 1 2 | 94 104 | (-) 13896 | -0.006908 | | 1 1 3 1 | 18 48 1 2 | 96 104 | (-) 13898 | 0.006642 | | 1 1 3 1 | 47 48 1 2 | 125 104 | (-) 13927 | -0.006816 | | 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | 0.005776 | | 1 1 3 1 | 53 48 1 2 | 131 104 | (-) 13933 | -0.009274 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | -0.006135 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.008594 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.010684 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.019737 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | 0.008118 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.018493 | | 1 1 3 1 | 27 49 1 2 | 105 105 | (-) 14041 | 0.016898 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | -0.008795 | | 1 1 3 1 | 31 49 1 2 | 109 105 | (-) 14045 | 0.005410 | | 1 1 3 1 | 33 49 1 2 | 111 105 | (-) 14047 | 0.006817 | | 1 1 3 1 | 35 49 1 2 | 113 105 | (-) 14049 | -0.007291 | | 1 1 3 1 | 36 49 1 2 | 114 105 | (-) 14050 | -0.005812 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.010193 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.013186 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.023985 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | 0.010475 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.023559 | | 1 1 3 1 | 5 50 1 2 | 83 106 | (+) 14153 | 0.007005 | | 1 1 3 1 | 13 50 1 2 | 91 106 | (-) 14161 | -0.006668 | | 1 1 3 1 | 18 50 1 2 | 96 106 | (-) 14166 | 0.005313 | | 1 1 3 1 | 20 50 1 2 | 98 106 | (-) 14168 | -0.006435 | | 1 1 3 1 | 4 54 1 2 | 82 110 | (-) 14688 | 0.005192 | | 1 1 3 1 | 6 54 1 2 | 84 110 | (-) 14690 | -0.005941 | | 1 1 3 1 | 47 54 1 2 | 125 110 | (-) 14731 | -0.008175 | | 1 1 3 1 | 51 54 1 2 | 129 110 | (-) 14735 | -0.007560 | | 1 1 3 1 | 53 54 1 2 | 131 110 | (-) 14737 | 0.007906 | | 1 1 3 1 | 31 55 1 2 | 109 111 | (+) 14849 | -0.009211 | | 3 2 1 2 | 27 10 1 1 | 27 122 | (+) 16241 | 0.010295 | | 1 2 3 2 | 17 3 1 1 | 95 115 | (+) 15371 | -0.013402 | | 1 2 3 2 | 18 3 1 1 | 96 115 | (+) 15372 | -0.005303 | | 1 2 3 2 | 41 5 1 1 | 119 117 | (+) 15663 | -0.006821 | | 1 2 3 2 | 3 7 1 1 | 81 119 | (+) 15893 | 0.007628 | | 1 2 3 2 | 43 8 1 1 | 121 120 | (+) 16067 | -0.006482 | | 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | -0.012035 | | 1 2 3 2 | 30 12 1 1 | 108 124 | (+) 16590 | -0.005255 | | 1 2 3 2 | 39 18 1 1 | 117 130 | (+) 17403 | 0.006071 | | 1 2 3 2 | 27 25 1 1 | 105 137 | (+) 18329 | 0.005883 | | 1 2 3 2 | 11 26 1 1 | 89 138 | (-) 18447 | -0.007164 | | 3 3 1 3 | 16 7 2 1 | 47 150 | (-) 20013 | -0.005164 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.006820 | | 4 2 1 1 | 4 16 1 2 | 4 47 | (+) 27644 | 0.005638 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.007296 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | -0.006637 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | -0.005856 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.015163 | | 4 1 1 2 | 6 38 1 1 | 6 100 | (+) 32628 | -0.006360 | | 4 1 1 2 | 9 38 1 1 | 9 100 | (+) 32631 | -0.005333 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | -0.007014 | | 4 1 1 2 | 13 52 2 1 | 29 114 | (+) 33967 | -0.005968 | | 3 1 2 2 | 15 29 1 1 | 47 91 | (+) 31823 | -0.007262 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.016399 | | 3 1 2 2 | 2 32 1 1 | 34 94 | (+) 32092 | -0.005930 | | 3 1 2 2 | 5 32 1 1 | 37 94 | (+) 32095 | -0.005162 | | 3 1 2 2 | 11 49 1 1 | 43 111 | (+) 33699 | 0.005411 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.009174 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | 0.006825 | | 2 1 3 2 | 22 40 1 1 | 85 102 | (+) 32895 | 0.013999 | | 2 1 3 2 | 26 40 1 1 | 89 102 | (+) 32899 | 0.006066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198387 Printed all double excitations greater than 0.005070 ******************************************************************************* -------------------------- 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 0.2900011241 7.8913320096 2 0.2912411946 7.9250760448 3 0.3643737755 9.9151148017 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.999546537324591 @@ 4 2 -106.998306466810547 @@ 4 3 -106.925173885916976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9572 % Double Excitation Contribution : 5.0428 % ||T1||/||T2|| : 4.3394 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 | | 0.545453 | | 2 3 | 2 1 | 65 | | -0.356696 | | 3 2 | 1 1 | 33 | | 0.545452 | | 3 2 | 2 1 | 34 | | -0.356695 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.011061 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.011009 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.011009 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.011061 | | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.010689 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.009081 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.022855 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.011319 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.009040 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.012544 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.015418 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.024963 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.012429 | | 4 1 1 1 | 14 9 1 2 | 14 65 | 23986 | 0.009136 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.013680 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.012430 | | 4 1 1 1 | 5 9 2 2 | 21 65 | 23993 | 0.009922 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.014130 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.009566 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013369 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.017732 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.021973 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.038130 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.017316 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.037035 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.031521 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.018372 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.011385 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.014673 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013768 | | 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | -0.011320 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.024526 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.019167 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.012385 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.010160 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.011341 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.013643 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.020699 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.010818 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.011985 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.010457 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.011993 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.010806 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.017241 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.024310 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.015681 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.009888 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.019373 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.015385 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.018619 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.031329 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.014186 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.029410 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.024395 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.014028 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.011308 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.010425 | | 2 1 3 1 | 26 5 1 2 | 89 61 | 23685 | -0.009099 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.012172 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.015538 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.011907 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.012882 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.015434 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.019841 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.014386 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.009732 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.011993 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.010806 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.017241 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.024310 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.017732 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.021973 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.038130 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.017316 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.037035 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.031521 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.018372 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.011385 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.014673 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013768 | | 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | -0.011320 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.012172 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.015538 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.011907 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.012882 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.015434 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.015418 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.024963 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.012429 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.024526 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.019167 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.012385 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | -0.010160 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.015681 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.009888 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.019373 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.022855 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.011319 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | 0.009040 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.011341 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.011985 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.010457 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.010689 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.009081 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.014130 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.009566 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.013369 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.015385 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.018619 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.031329 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.014186 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.029410 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.024395 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.014028 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.011308 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.010425 | | 2 2 3 2 | 31 6 1 1 | 94 118 | 29048 | -0.009099 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.013643 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.020699 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.010818 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.019841 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.014386 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.009732 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.012544 | | 2 2 3 2 | 18 10 1 1 | 81 122 | 29411 | 0.009136 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.013680 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.012430 | | 2 2 3 2 | 25 10 1 1 | 88 122 | 29418 | 0.009922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.194892 Printed all double excitations greater than 0.008983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1750 % Double Excitation Contribution : 4.8250 % ||T1||/||T2|| : 4.4413 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 | | -0.547841 | | 2 3 | 2 1 | 65 | | 0.355654 | | 3 2 | 1 1 | 33 | | 0.547841 | | 3 2 | 2 1 | 34 | | -0.355654 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.011128 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.011128 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.011128 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.011128 | | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.010709 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.009087 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.022964 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.011372 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | 0.008995 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.009091 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.013209 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.023651 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.011741 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.011270 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.011542 | | 4 1 1 1 | 5 9 2 2 | 21 65 | 23993 | 0.009588 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.014176 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.009596 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013423 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.015225 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.020381 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.037360 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.016835 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.036857 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.031556 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.018324 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.011374 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.014651 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013785 | | 3 1 2 1 | 26 5 1 2 | 58 61 | 23654 | -0.011314 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.024038 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.018974 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.012199 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | -0.010025 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.011021 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.013209 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.020326 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.010551 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.011270 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.010181 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.012041 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.010850 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.017315 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.024426 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.015751 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.009942 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.019469 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.015225 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.018451 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.031226 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.014131 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.029477 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.024540 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.014079 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.011372 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.010494 | | 2 1 3 1 | 26 5 1 2 | 89 61 | 23685 | -0.009169 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.012146 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.015509 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.011894 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.012866 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.015411 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.019693 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.014398 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.009669 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.012041 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.010850 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.017315 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.024426 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.015225 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.020381 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.037360 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.016835 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.036857 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.031556 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.018324 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.011374 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.014651 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013785 | | 4 2 1 2 | 15 7 2 1 | 31 119 | 29079 | 0.011314 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.012146 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.015509 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.011894 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.012866 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.015411 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.013209 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.023651 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.011741 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.024038 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.018974 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.012199 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.010025 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.015751 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.009942 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.019469 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.022964 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.011372 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.008995 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.011021 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.011270 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.010181 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.010709 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.009087 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.014176 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.009596 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.013423 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.015225 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.018451 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.031226 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.014131 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.029477 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.024540 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.014079 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.011372 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.010494 | | 2 2 3 2 | 31 6 1 1 | 94 118 | 29048 | 0.009169 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.013209 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.020326 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.010551 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.019693 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.014398 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.009669 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.009091 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.011270 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.011542 | | 2 2 3 2 | 25 10 1 1 | 88 122 | 29418 | -0.009588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.195115 Printed all double excitations greater than 0.008786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1330 % Double Excitation Contribution : 4.8670 % ||T1||/||T2|| : 4.4211 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 | | 0.400360 | | 2 3 | 2 1 | 65 | | 0.526209 | | 3 2 | 1 1 | 33 | | 0.400417 | | 3 2 | 2 1 | 34 | | 0.526284 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 2 1 1 | 91 2 | 225 | -0.010655 | | 1 2 3 1 | 49 2 1 1 | 127 2 | 261 | 0.010634 | | 3 1 1 2 | 2 9 1 1 | 2 71 | 9382 | 0.010633 | | 3 1 1 2 | 2 45 1 1 | 2 107 | 14206 | 0.010654 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.016427 | | 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | -0.010278 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.013602 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.009382 | | 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | 0.012964 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.014436 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.022064 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.036197 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.017280 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.012086 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.012579 | | 4 1 1 1 | 7 11 1 2 | 7 67 | 24167 | 0.008903 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.009867 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.010602 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.010000 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.012905 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.013641 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.027800 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.011026 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.026757 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.024712 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.013127 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.010246 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.010917 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.035752 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.030093 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.017909 | | 3 1 2 1 | 7 7 1 2 | 39 63 | 23823 | 0.011089 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.014324 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.013214 | | 3 1 2 1 | 12 7 1 2 | 44 63 | 23828 | -0.011023 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.011459 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.019069 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.029437 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.014448 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.010390 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.011703 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.018279 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.009861 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.009197 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.014136 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.011057 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.010353 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.022514 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.020727 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.019584 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.009723 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.011663 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.010451 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.016876 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.023466 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.015689 | | 2 1 3 1 | 16 6 1 2 | 79 62 | 23769 | -0.009145 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.018987 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.022413 | | 2 1 3 1 | 29 6 1 2 | 92 62 | 23782 | 0.011165 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.028387 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.023111 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.013790 | | 2 1 3 1 | 9 7 1 2 | 72 63 | 23856 | 0.011109 | | 2 1 3 1 | 11 7 1 2 | 74 63 | 23858 | -0.009988 | | 2 1 3 1 | 12 7 1 2 | 75 63 | 23859 | -0.008887 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.011702 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.018276 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.012904 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.013639 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.027796 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.011024 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.026753 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.024709 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.013125 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.010244 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.010915 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.011661 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.010450 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.016873 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.023463 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.015687 | | 4 2 1 2 | 5 8 2 1 | 21 120 | 29163 | -0.009144 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.018984 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.022410 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.022062 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.036192 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.017278 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.035747 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.030088 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.017906 | | 4 2 1 2 | 12 9 1 1 | 12 121 | 29248 | 0.011087 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.014322 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.013213 | | 4 2 1 2 | 1 9 2 1 | 17 121 | 29253 | -0.011022 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.009859 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.009196 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.014134 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.016425 | | 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | -0.010277 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.013600 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.009381 | | 3 2 2 2 | 2 8 1 1 | 34 120 | 29176 | 0.011163 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.011458 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.009866 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.010389 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.010600 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.009998 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.011055 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.010352 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.022511 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.020724 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.019581 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.009722 | | 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | 0.012962 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.019066 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.029432 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.014446 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.028383 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.023108 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013788 | | 2 2 3 2 | 14 8 1 1 | 77 120 | 29219 | 0.011107 | | 2 2 3 2 | 16 8 1 1 | 79 120 | 29221 | -0.009987 | | 2 2 3 2 | 17 8 1 1 | 80 120 | 29222 | -0.008886 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.014434 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.012084 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.012577 | | 2 2 3 2 | 11 12 1 1 | 74 124 | 29592 | 0.008902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.195072 Printed all double excitations greater than 0.008825 ******************************************************************************* -------------------------- 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 0.2872621138 7.8167997485 2 0.2908910805 7.9155489544 3 0.3637704627 9.8986978246 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.002285547604842 @@ 4 2 -106.998656580950168 @@ 4 3 -106.925777198741713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4335 % Double Excitation Contribution (+/-): 0.3725 % / 1.1940 % ||T1||/||T2|| : 7.9269 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 | | 0.544625 | | 2 3 | 2 1 | 65 | | -0.366591 | | 2 3 | 3 1 | 66 | | 0.202233 | | 3 2 | 1 1 | 33 | | 0.544626 | | 3 2 | 2 1 | 34 | | -0.366591 | | 3 2 | 3 1 | 35 | | 0.202234 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | 0.005467 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005522 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.005522 | | 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | 0.005467 | | 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | 0.005332 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009493 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.011459 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.005674 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.006630 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012060 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.005925 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006069 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006422 | | 4 1 1 1 | 5 9 2 2 | 21 65 | (-) 23993 | -0.005501 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | -0.005241 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.007057 | | 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | -0.006682 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007480 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.010025 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.018465 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.008327 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.018325 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.015717 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009128 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.005675 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007321 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006871 | | 3 1 2 1 | 26 5 1 2 | 58 61 | (-) 23654 | 0.005669 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.012372 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.009843 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.006290 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.005208 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.005451 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006000 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.009714 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.005035 | | 3 1 2 1 | 18 9 1 2 | 50 65 | (-) 24022 | 0.005200 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.005102 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.006041 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.005433 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.007381 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.008668 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.010233 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.012191 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.006674 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.007882 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.007964 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.009711 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.005990 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008149 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.011021 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.014960 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.006703 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.011697 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.014484 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.009947 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.012149 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.005555 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.006945 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.005626 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.005198 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.005225 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.006345 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.006595 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.008071 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.005277 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.006186 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.005448 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006678 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.006634 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.007999 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.007736 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009921 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.005858 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.007373 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.005102 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.006041 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.005433 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.007381 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.008668 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.010233 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.012191 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007480 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.010025 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.018465 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.008327 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.018325 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.015717 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.009128 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | -0.005675 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007321 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006871 | | 4 2 1 2 | 15 7 2 1 | 31 119 | (-) 29079 | 0.005669 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.005225 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.006345 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.006595 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.008071 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.005277 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.006186 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.005448 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.006678 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.006634 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007999 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.006630 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.012060 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.005925 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.012372 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.009843 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.006290 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | 0.005208 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.006674 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.007882 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.007964 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.009711 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009493 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.011459 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.005674 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.011021 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.006000 | | 3 2 2 2 | 23 10 1 1 | 55 122 | (-) 29385 | 0.005200 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.009947 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.005858 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.005555 | | 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | 0.005332 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | -0.005241 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.007057 | | 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | -0.006682 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.005990 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.008149 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.014960 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.006703 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.014484 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.012149 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.006945 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | -0.005626 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.005198 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.005451 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.009714 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.005035 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.009921 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.007373 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.006069 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.006422 | | 2 2 3 2 | 25 10 1 1 | 88 122 | (-) 29418 | -0.005501 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.011697 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.007736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.005006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3650 % Double Excitation Contribution (+/-): 0.3838 % / 1.2512 % ||T1||/||T2|| : 7.7565 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 | | -0.556119 | | 2 3 | 2 1 | 65 | | 0.361630 | | 3 2 | 1 1 | 33 | | 0.556118 | | 3 2 | 2 1 | 34 | | -0.361630 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | 0.005607 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.005607 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.005607 | | 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | -0.005607 | | 4 1 1 1 | 13 4 2 2 | 29 60 | (-) 23531 | 0.005453 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.009654 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.011661 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.005774 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.006231 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007640 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.012520 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.006188 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.006707 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.006269 | | 4 1 1 1 | 5 9 2 2 | 21 65 | (-) 23993 | -0.005136 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (+) 23537 | -0.005354 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.007203 | | 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | -0.006813 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008945 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.011094 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.019341 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.008778 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.018860 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.016092 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.009368 | | 3 1 2 1 | 21 5 1 2 | 53 61 | (-) 23649 | -0.005814 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007497 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.007032 | | 3 1 2 1 | 26 5 1 2 | 58 61 | (-) 23654 | 0.005797 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.012394 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.009746 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.006266 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | 0.005172 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.005579 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.006172 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.009723 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.005197 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.006151 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.005531 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.007513 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.008818 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.010419 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.012415 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.006777 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.008008 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.008102 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.009888 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.006222 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008444 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.011587 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.015393 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.006888 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.012235 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.014784 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.010293 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.012365 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.005768 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.007071 | | 2 1 3 1 | 23 5 1 2 | 86 61 | (-) 23682 | -0.005711 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.005287 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.005140 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.006235 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.006468 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.007919 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.005181 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.006073 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.005340 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.006556 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.006502 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.007847 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.007964 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009806 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.005863 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.007198 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.005197 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.006151 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.005531 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.007513 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.008818 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.010419 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.012415 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.008945 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.011094 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.019341 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.008778 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.018860 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.016092 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.009368 | | 4 2 1 2 | 10 7 2 1 | 26 119 | (-) 29074 | 0.005814 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.007497 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.007032 | | 4 2 1 2 | 15 7 2 1 | 31 119 | (-) 29079 | -0.005797 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.005140 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.006235 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.006468 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.007919 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.005181 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.006073 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.005340 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.006556 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.006502 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.007847 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.007641 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.012520 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.006188 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.012394 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.009746 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.006266 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.005172 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.006777 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.008008 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.008102 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.009888 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009654 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.011661 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.005774 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.011587 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.006172 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.010293 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.005863 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.005768 | | 2 2 3 2 | 2 5 1 1 | 65 117 | (-) 28925 | -0.005453 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (+) 28931 | 0.005354 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.007203 | | 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | 0.006813 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.006222 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.008444 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.015393 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.006888 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.014784 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.012365 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.007071 | | 2 2 3 2 | 28 6 1 1 | 91 118 | (-) 29045 | 0.005711 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | -0.005287 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.005579 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.009723 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.009806 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.007198 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.006231 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.006707 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.006269 | | 2 2 3 2 | 25 10 1 1 | 88 122 | (-) 29418 | 0.005136 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.012235 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.007964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.198358 Printed all double excitations greater than 0.005115 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3398 % Double Excitation Contribution (+/-): 0.4266 % / 1.2336 % ||T1||/||T2|| : 7.6964 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 | | 0.419873 | | 2 3 | 2 1 | 65 | | 0.523270 | | 3 2 | 1 1 | 33 | | 0.419877 | | 3 2 | 2 1 | 34 | | 0.523276 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 2 1 1 | 91 2 | (-) 225 | 0.005265 | | 1 2 3 1 | 49 2 1 1 | 127 2 | (-) 261 | -0.005301 | | 3 1 1 2 | 2 9 1 1 | 2 71 | (-) 9382 | 0.005301 | | 3 1 1 2 | 2 45 1 1 | 2 107 | (-) 14206 | 0.005265 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007106 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.008600 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.006767 | | 4 1 1 1 | 15 6 2 2 | 31 62 | (-) 23721 | -0.006452 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.008469 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.009207 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.017818 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.007897 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.005958 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.006206 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.005553 | | 3 1 2 1 | 13 4 1 2 | 45 60 | (-) 23547 | -0.005237 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.005767 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.008510 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.014693 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.006324 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.014160 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.012916 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.006935 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.005394 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.005715 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.017592 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.014976 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.008824 | | 3 1 2 1 | 7 7 1 2 | 39 63 | (-) 23823 | -0.005489 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007095 | | 3 1 2 1 | 11 7 1 2 | 43 63 | (-) 23827 | 0.006559 | | 3 1 2 1 | 12 7 1 2 | 44 63 | (-) 23828 | 0.005488 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.007367 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.007299 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.011604 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.014448 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.006367 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.005384 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.006126 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.008188 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.009552 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.005178 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.006095 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.007398 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011141 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.007110 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.010853 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.011943 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.005795 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.009488 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.011029 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.008639 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.010220 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.005164 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.005834 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | 0.005244 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.007036 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.008441 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.009741 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.011711 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.006582 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.007834 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.007717 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.009469 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.009225 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.011176 | | 2 1 3 1 | 29 6 1 2 | 92 62 | (-) 23782 | -0.005566 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.011179 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.013914 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.009417 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.011522 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.005363 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006775 | | 2 1 3 1 | 9 7 1 2 | 72 63 | (-) 23856 | -0.005488 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.005384 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.006126 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.008188 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.009552 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.005767 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.008510 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.014693 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.006324 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.014160 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.012916 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.006935 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.005394 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.005715 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.005834 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | 0.005244 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.007036 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.008441 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.009741 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.011711 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.006582 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.007834 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.007717 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.009469 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.009225 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.011176 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.009207 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.017818 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.007897 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.017592 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.014975 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008824 | | 4 2 1 2 | 12 9 1 1 | 12 121 | (-) 29248 | -0.005488 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007095 | | 4 2 1 2 | 16 9 1 1 | 16 121 | (-) 29252 | 0.006559 | | 4 2 1 2 | 1 9 2 1 | 17 121 | (-) 29253 | 0.005488 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.005178 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.006095 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.007398 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007106 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.008599 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.006767 | | 3 2 2 2 | 2 8 1 1 | 34 120 | (-) 29176 | -0.005566 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.011141 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.007367 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.010853 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.011604 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.005795 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.008639 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.009417 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005363 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.005553 | | 2 2 3 2 | 18 5 1 1 | 81 117 | (-) 28941 | -0.005237 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.007110 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.011943 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.011028 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.010220 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.005164 | | 2 2 3 2 | 4 7 1 1 | 67 119 | (-) 29115 | -0.006452 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.007299 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.014447 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.006366 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.013914 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.011522 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006775 | | 2 2 3 2 | 14 8 1 1 | 77 120 | (-) 29219 | -0.005488 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.008469 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.005958 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.006206 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.009488 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.011179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.198333 Printed all double excitations greater than 0.005154 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 : -107.2895476614372825 Iter. 1: Coupled cluster CC3 energy : -107.3010467382277966 Iter. 2: Coupled cluster CC3 energy : -107.3003327033777623 Iter. 3: Coupled cluster CC3 energy : -107.3004506720647981 Iter. 4: Coupled cluster CC3 energy : -107.3005445089187759 Iter. 5: Coupled cluster CC3 energy : -107.3005580950510023 Iter. 6: Coupled cluster CC3 energy : -107.3005475984724910 Iter. 7: Coupled cluster CC3 energy : -107.3005480385849637 Iter. 8: Coupled cluster CC3 energy : -107.3005492733474142 Iter. 9: Coupled cluster CC3 energy : -107.3005489683738887 Iter. 10: Coupled cluster CC3 energy : -107.3005490667096495 Iter. 11: Coupled cluster CC3 energy : -107.3005491005205414 Iter. 12: Coupled cluster CC3 energy : -107.3005490670998228 Iter. 13: Coupled cluster CC3 energy : -107.3005490658561882 CC3 energy converged to within 0.10D-07 is -107.300549065856 Final 2-norm of the CC vector function: 2.11145480D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9861008374 Total RSTAR energy: -107.2895476614 Total CC3 energy: -107.3005490659 +--------------------------------------------+ ! 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= 0.304494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2439832291 6.6391213881 2 0.2877378511 7.8297452167 3 0.2983201751 8.1177049025 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.056565836746316 @@ 1 2 -107.012811214805183 @@ 1 3 -107.002228890744789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2044 % Double Excitation Contribution : 9.7956 % ||T1||/||T2|| : 3.0346 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 | | 0.811753 | | 1 1 | 2 2 | 58 | | -0.424476 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.067155 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.084245 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.066317 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.084245 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.066317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9309 Printed all single excitations greater than 0.189952 Printed all double excitations greater than 0.062596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0724 % Double Excitation Contribution : 8.9276 % ||T1||/||T2|| : 3.1939 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 | | 0.533534 | | 2 2 | 2 1 | 114 | | -0.351415 | | 3 3 | 1 1 | 144 | | -0.533534 | | 3 3 | 2 1 | 145 | | 0.351415 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.067415 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.067415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9085 Printed all single excitations greater than 0.190864 Printed all double excitations greater than 0.059758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4483 % Double Excitation Contribution : 10.5517 % ||T1||/||T2|| : 2.9116 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 | | 0.568534 | | 2 2 | 2 1 | 114 | | -0.319695 | | 3 3 | 1 1 | 144 | | 0.568534 | | 3 3 | 2 1 | 145 | | -0.319695 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.069804 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.069804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.189154 Printed all double excitations greater than 0.064967 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= 0.298320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244008 6.639784 2 0.287750 7.830075 3 0.298353 8.118587 Converged root to diff. -0.000032 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.002196475657058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2352 % Double Excitation Contribution : 9.7648 % ||T1||/||T2|| : 3.0399 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 | | 0.811895 | | 1 1 | 2 2 | 58 | | -0.424539 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.067070 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.084029 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.066232 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.084029 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.066232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9310 Printed all single excitations greater than 0.189984 Printed all double excitations greater than 0.062497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0932 % Double Excitation Contribution : 8.9068 % ||T1||/||T2|| : 3.1980 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 | | 0.533631 | | 2 2 | 2 1 | 114 | | -0.351411 | | 3 3 | 1 1 | 144 | | -0.533631 | | 3 3 | 2 1 | 145 | | 0.351411 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.067307 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.067307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9086 Printed all single excitations greater than 0.190886 Printed all double excitations greater than 0.059689 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4823 % Double Excitation Contribution : 10.5177 % ||T1||/||T2|| : 2.9168 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 | | 0.568650 | | 2 2 | 2 1 | 114 | | -0.319741 | | 3 3 | 1 1 | 144 | | 0.568650 | | 3 3 | 2 1 | 145 | | -0.319741 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.069669 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | -0.069669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9278 Printed all single excitations greater than 0.189190 Printed all double excitations greater than 0.064862 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= 0.287750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244051 6.640978 2 0.287769 7.830598 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.012779871745281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2869 % Double Excitation Contribution : 9.7131 % ||T1||/||T2|| : 3.0488 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 | | 0.812137 | | 1 1 | 2 2 | 58 | | -0.424648 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.066931 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.083665 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.066085 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.083665 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.066085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.190039 Printed all double excitations greater than 0.062332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1282 % Double Excitation Contribution : 8.8718 % ||T1||/||T2|| : 3.2049 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 | | 0.533770 | | 2 2 | 2 1 | 114 | | -0.351440 | | 3 3 | 1 1 | 144 | | -0.533770 | | 3 3 | 2 1 | 145 | | 0.351440 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.067118 | | 3 3 3 3 | 3 1 1 1 | 146 144 | 10729 | 0.067118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9088 Printed all single excitations greater than 0.190922 Printed all double excitations greater than 0.059571 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244233 6.645908 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244233 6.645909 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 -107.056316397773642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4893 % Double Excitation Contribution : 9.5107 % ||T1||/||T2|| : 3.0846 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 | | 0.812894 | | 1 1 | 2 2 | 58 | | -0.425179 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 11 1 2 2 | 67 57 | 2268 | -0.066380 | | 2 1 2 1 | 3 1 1 2 | 115 57 | 6612 | -0.082206 | | 2 1 2 1 | 7 1 1 2 | 119 57 | 7078 | -0.065481 | | 3 1 3 1 | 3 1 1 2 | 146 57 | 10642 | -0.082206 | | 3 1 3 1 | 7 1 1 2 | 150 57 | 11232 | -0.065481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9317 Printed all single excitations greater than 0.190252 Printed all double excitations greater than 0.061679 -------------------------- 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= 0.287264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2416980624 6.5769388382 2 0.2819036174 7.6709876436 3 0.2859073076 7.7799335952 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.058851003478480 @@ 1 2 -107.018645448442982 @@ 1 3 -107.014641758269519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2731 % Double Excitation Contribution (+/-): 1.3281 % / 2.3988 % ||T1||/||T2|| : 5.0825 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 | | 0.824461 | | 1 1 | 2 2 | 58 | | -0.441989 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.039294 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.042365 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.039294 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.042365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.196238 Printed all double excitations greater than 0.038610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0497 % Double Excitation Contribution (+/-): 1.2514 % / 1.6989 % ||T1||/||T2|| : 5.7354 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 | | 0.526859 | | 2 2 | 2 1 | 114 | | -0.366950 | | 2 2 | 3 1 | 115 | | 0.213846 | | 3 3 | 1 1 | 144 | | 0.526859 | | 3 3 | 2 1 | 145 | | -0.366950 | | 3 3 | 3 1 | 146 | | 0.213846 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007824 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.009621 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.007695 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.010322 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.010693 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.006930 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.007470 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.008975 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.009698 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.012744 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.013329 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.009155 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.009552 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.015966 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.017484 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.010476 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.011514 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.009513 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.010357 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.007724 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.008162 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.010495 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.012113 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007360 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.008396 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011413 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013151 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008307 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009387 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.007824 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.009621 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.007695 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.010322 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.010693 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.006930 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.007470 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.008975 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.009698 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.012744 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.013329 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.009155 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.009552 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.015966 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.017484 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.010476 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011514 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.009513 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.010357 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.007724 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.008162 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.010495 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.012113 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007360 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008396 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011413 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013151 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008307 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009387 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008162 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.024187 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.010254 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.023051 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.017956 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.010430 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007671 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.013356 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.015314 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.011365 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.007284 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.025688 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.023960 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.007473 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.027964 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.021647 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.013358 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.009042 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.018688 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.019356 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.012421 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.014373 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.007281 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.008203 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.023960 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.007473 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021113 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.020479 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.011828 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.011328 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.013317 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.012805 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.007521 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.008842 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.027964 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.021647 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.020479 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.011828 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.015290 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.007873 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.007429 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.013358 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.009042 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.011328 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.007873 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018688 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.019356 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.013317 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.012805 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.007429 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.012421 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.014373 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.007521 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.008842 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.007281 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.008203 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.008162 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.024187 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.010254 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.023051 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.017956 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.010430 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007671 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.013356 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.015314 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.011365 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.007284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197028 Printed all double excitations greater than 0.006871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8964 % Double Excitation Contribution (+/-): 0.7985 % / 2.3052 % ||T1||/||T2|| : 5.5875 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 | | -0.542041 | | 2 2 | 2 1 | 114 | | 0.364558 | | 3 3 | 1 1 | 144 | | 0.542041 | | 3 3 | 2 1 | 145 | | -0.364558 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.008212 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | 0.007378 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.007806 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.010422 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.011188 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.007655 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.009276 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.009963 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.007301 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.012810 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.013978 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.008751 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.009830 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.016235 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.018215 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.010164 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.011688 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.009585 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.010804 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.007444 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.008328 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.010694 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.012573 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.007176 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.008475 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.011593 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.013647 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.008067 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.009474 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.008212 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.007378 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.007806 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.010422 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.011188 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.007655 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.009276 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.009963 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.007301 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.012810 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.013978 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.008751 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.009830 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.016235 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.018215 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.010164 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011688 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.009585 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.010804 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.007444 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.008328 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.010694 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.012573 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007176 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008475 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011593 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013647 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008067 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009474 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.008740 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.025538 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.010786 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024033 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.018621 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.010821 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007944 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.013841 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.015567 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.011435 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.007346 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.027812 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.007572 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.025881 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.021281 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.030756 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.008799 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.014757 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018055 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021652 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.012775 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.014983 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.007226 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.008867 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.007572 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.025881 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.022428 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.011350 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.021911 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.012080 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.011734 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.014892 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.007422 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.008914 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.021281 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.030756 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.011350 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.021911 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.015653 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.008288 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.007771 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.008799 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.014757 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.012080 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.008288 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018055 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021652 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.011734 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.014892 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.007771 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.012775 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.014983 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.007422 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.008914 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.007226 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.008867 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.008740 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.025538 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.010786 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.024033 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.018621 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.010821 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007944 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.013841 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.015567 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.011435 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.007346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.196872 Printed all double excitations greater than 0.007047 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= 0.285907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241681 6.576480 2 0.281901 7.670918 3 0.285914 7.780102 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.014635556008542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2732 % Double Excitation Contribution (+/-): 1.3281 % / 2.3987 % ||T1||/||T2|| : 5.0826 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 | | 0.824456 | | 1 1 | 2 2 | 58 | | -0.441990 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.039293 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.042364 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.039293 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.042364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.196238 Printed all double excitations greater than 0.038610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0513 % Double Excitation Contribution (+/-): 1.2504 % / 1.6983 % ||T1||/||T2|| : 5.7370 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 | | 0.526872 | | 2 2 | 2 1 | 114 | | -0.366943 | | 2 2 | 3 1 | 115 | | 0.213862 | | 3 3 | 1 1 | 144 | | 0.526872 | | 3 3 | 2 1 | 145 | | -0.366943 | | 3 3 | 3 1 | 146 | | 0.213862 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007822 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.009616 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.007691 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.010317 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.010687 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.006927 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.007466 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.008973 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.009695 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.012740 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.013323 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.009152 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.009548 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.015962 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.017479 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.010472 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.011510 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.009511 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.010354 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.007722 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.008160 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.010493 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.012112 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007357 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.008394 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011412 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013150 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008306 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009385 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.007822 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.009616 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.007691 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.010317 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.010687 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.006927 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.007466 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.008973 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.009695 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.012740 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.013323 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.009152 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.009548 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.015962 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.017479 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.010472 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011510 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.009511 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.010354 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.007722 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.008160 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.010493 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.012112 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007357 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008394 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011412 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013150 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008306 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009385 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008157 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.024178 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.010251 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.023046 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.017954 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.010430 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007673 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.013348 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.015311 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.011364 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.007284 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.025674 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.023947 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.007471 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.027952 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.021637 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.013351 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.009039 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.018680 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.019352 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.012417 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.014371 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.007278 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.008204 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.023947 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.007471 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021100 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.020469 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.011822 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.011322 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.013311 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.012802 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.007518 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.008840 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.027952 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.021637 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.020469 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.011822 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.015286 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.007870 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.007425 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.013351 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.009039 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.011322 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.007870 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018680 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.019352 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.013311 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.012802 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.007425 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.012417 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.014371 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.007518 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.008840 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.007278 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.008204 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.008157 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.024178 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.010251 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.023046 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.017954 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.010430 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007673 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.013348 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.015311 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.011364 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.007284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197029 Printed all double excitations greater than 0.006869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8983 % Double Excitation Contribution (+/-): 0.7979 % / 2.3038 % ||T1||/||T2|| : 5.5893 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 | | -0.542071 | | 2 2 | 2 1 | 114 | | 0.364531 | | 3 3 | 1 1 | 144 | | 0.542071 | | 3 3 | 2 1 | 145 | | -0.364531 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | -0.008211 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | 0.007372 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.007801 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | -0.010417 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | 0.011182 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | -0.007650 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | 0.009271 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | -0.009960 | | 2 1 2 1 | 1 7 1 2 | 113 63 | (-) 6391 | -0.007299 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | 0.012806 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | -0.013972 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | -0.008747 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | 0.009825 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | 0.016231 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | -0.018211 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | -0.010159 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | 0.011684 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | -0.009583 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | 0.010802 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | 0.007442 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | -0.008325 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | -0.010692 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | 0.012572 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | 0.007173 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | -0.008472 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | 0.011592 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | -0.013646 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | -0.008065 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | 0.009472 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.008211 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.007372 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.007801 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.010417 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.011182 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.007650 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.009271 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.009960 | | 3 1 3 1 | 1 7 1 2 | 144 63 | (-) 10359 | 0.007299 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.012806 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.013972 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.008747 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.009825 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.016231 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.018211 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.010159 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011684 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.009583 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.010802 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.007442 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.008325 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.010692 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.012572 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007173 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008472 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011592 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013646 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008065 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009472 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.008741 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.025528 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.010782 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.024029 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.018620 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | 0.010821 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | -0.007945 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.013834 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.015561 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.011432 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | -0.007344 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (-) 10409 | 0.027794 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | -0.007567 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | -0.025865 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | 0.021270 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | 0.030745 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | -0.008793 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | -0.014749 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | 0.018049 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | 0.021647 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | -0.012772 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | -0.014982 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | 0.007223 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | 0.008864 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.007567 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.025865 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (-) 10554 | 0.022413 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | -0.011341 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | -0.021902 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (-) 10845 | 0.012074 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | -0.011728 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | -0.014887 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | 0.007419 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | 0.008912 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.021270 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.030745 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.011341 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.021902 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (-) 10700 | 0.015651 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (-) 10846 | -0.008285 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (-) 11290 | 0.007769 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.008793 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.014749 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (-) 10556 | 0.012074 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (-) 10701 | -0.008285 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018049 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.021647 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.011728 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.014887 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (-) 10704 | 0.007769 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.012772 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.014982 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.007419 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.008912 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.007223 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.008864 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.008741 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.025528 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.010782 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.024029 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.018620 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.010821 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007945 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.013834 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.015561 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.011432 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.007344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.196874 Printed all double excitations greater than 0.007045 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= 0.281901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241727 6.577718 2 0.281909 7.671143 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.018639743080627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2845 % Double Excitation Contribution (+/-): 1.3235 % / 2.3921 % ||T1||/||T2|| : 5.0906 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 | | 0.824522 | | 1 1 | 2 2 | 58 | | -0.441991 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.039207 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.042275 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.039207 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.042275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.196249 Printed all double excitations greater than 0.038551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0565 % Double Excitation Contribution (+/-): 1.2477 % / 1.6959 % ||T1||/||T2|| : 5.7422 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 | | 0.526904 | | 2 2 | 2 1 | 114 | | -0.366933 | | 2 2 | 3 1 | 115 | | 0.213864 | | 3 3 | 1 1 | 144 | | 0.526904 | | 3 3 | 2 1 | 145 | | -0.366933 | | 3 3 | 3 1 | 146 | | 0.213864 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 1 | 113 13 | (-) 6341 | 0.007820 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | 0.009598 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.007679 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (+) 6388 | 0.010299 | | 2 1 2 1 | 1 4 1 2 | 113 60 | (-) 6388 | -0.010670 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (+) 6501 | -0.006916 | | 2 1 2 1 | 2 4 1 2 | 114 60 | (-) 6501 | 0.007456 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (+) 6390 | -0.008958 | | 2 1 2 1 | 1 6 1 2 | 113 62 | (-) 6390 | 0.009681 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (+) 6392 | -0.012724 | | 2 1 2 1 | 1 8 1 2 | 113 64 | (-) 6392 | 0.013308 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (+) 6505 | 0.009143 | | 2 1 2 1 | 2 8 1 2 | 114 64 | (-) 6505 | -0.009538 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (+) 6395 | -0.015947 | | 2 1 2 1 | 1 11 1 2 | 113 67 | (-) 6395 | 0.017463 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (+) 6508 | 0.010463 | | 2 1 2 1 | 2 11 1 2 | 114 67 | (-) 6508 | -0.011501 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (+) 6398 | 0.009504 | | 2 1 2 1 | 1 14 1 2 | 113 70 | (-) 6398 | -0.010347 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (+) 6511 | -0.007717 | | 2 1 2 1 | 2 14 1 2 | 114 70 | (-) 6511 | 0.008155 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (+) 6400 | 0.010488 | | 2 1 2 1 | 1 16 1 2 | 113 72 | (-) 6400 | -0.012106 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (+) 6513 | -0.007354 | | 2 1 2 1 | 2 16 1 2 | 114 72 | (-) 6513 | 0.008390 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (+) 6402 | -0.011408 | | 2 1 2 1 | 1 18 1 2 | 113 74 | (-) 6402 | 0.013146 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (+) 6515 | 0.008303 | | 2 1 2 1 | 2 18 1 2 | 114 74 | (-) 6515 | -0.009382 | | 3 1 3 1 | 1 13 1 1 | 144 13 | (-) 10309 | 0.007820 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | 0.009598 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.007679 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (+) 10356 | 0.010299 | | 3 1 3 1 | 1 4 1 2 | 144 60 | (-) 10356 | -0.010670 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (+) 10500 | -0.006916 | | 3 1 3 1 | 2 4 1 2 | 145 60 | (-) 10500 | 0.007456 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (+) 10358 | -0.008958 | | 3 1 3 1 | 1 6 1 2 | 144 62 | (-) 10358 | 0.009681 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (+) 10360 | -0.012724 | | 3 1 3 1 | 1 8 1 2 | 144 64 | (-) 10360 | 0.013308 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (+) 10504 | 0.009143 | | 3 1 3 1 | 2 8 1 2 | 145 64 | (-) 10504 | -0.009538 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (+) 10363 | -0.015947 | | 3 1 3 1 | 1 11 1 2 | 144 67 | (-) 10363 | 0.017463 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (+) 10507 | 0.010463 | | 3 1 3 1 | 2 11 1 2 | 145 67 | (-) 10507 | -0.011501 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (+) 10366 | 0.009504 | | 3 1 3 1 | 1 14 1 2 | 144 70 | (-) 10366 | -0.010347 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (+) 10510 | -0.007717 | | 3 1 3 1 | 2 14 1 2 | 145 70 | (-) 10510 | 0.008155 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (+) 10368 | 0.010488 | | 3 1 3 1 | 1 16 1 2 | 144 72 | (-) 10368 | -0.012106 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (+) 10512 | -0.007354 | | 3 1 3 1 | 2 16 1 2 | 145 72 | (-) 10512 | 0.008390 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (+) 10370 | -0.011408 | | 3 1 3 1 | 1 18 1 2 | 144 74 | (-) 10370 | 0.013146 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (+) 10514 | 0.008303 | | 3 1 3 1 | 2 18 1 2 | 145 74 | (-) 10514 | -0.009382 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.008146 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.024146 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.010240 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.023033 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.017948 | | 2 2 2 2 | 10 1 1 1 | 122 113 | (-) 7494 | -0.010427 | | 2 2 2 2 | 15 1 1 1 | 127 113 | (-) 8114 | 0.007672 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.013332 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.015302 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.011360 | | 2 2 2 2 | 10 2 1 1 | 122 114 | (-) 7495 | 0.007281 | | 3 2 3 2 | 1 1 1 1 | 144 113 | (+) 10409 | -0.025621 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (+) 10553 | 0.023903 | | 3 2 3 2 | 2 1 1 1 | 145 113 | (-) 10553 | 0.007458 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (+) 10698 | -0.027910 | | 3 2 3 2 | 3 1 1 1 | 146 113 | (-) 10698 | -0.021605 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (+) 10844 | 0.013332 | | 3 2 3 2 | 4 1 1 1 | 147 113 | (-) 10844 | 0.009027 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (+) 11288 | -0.018665 | | 3 2 3 2 | 7 1 1 1 | 150 113 | (-) 11288 | -0.019338 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (+) 11589 | 0.012412 | | 3 2 3 2 | 9 1 1 1 | 152 113 | (-) 11589 | 0.014365 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (+) 11741 | -0.007275 | | 3 2 3 2 | 10 1 1 1 | 153 113 | (-) 11741 | -0.008200 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (+) 10410 | 0.023903 | | 3 2 3 2 | 1 2 1 1 | 144 114 | (-) 10410 | -0.007458 | | 3 2 3 2 | 2 2 1 1 | 145 114 | (+) 10554 | -0.021065 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (+) 10699 | 0.020443 | | 3 2 3 2 | 3 2 1 1 | 146 114 | (-) 10699 | 0.011805 | | 3 2 3 2 | 4 2 1 1 | 147 114 | (+) 10845 | -0.011307 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (+) 11289 | 0.013300 | | 3 2 3 2 | 7 2 1 1 | 150 114 | (-) 11289 | 0.012793 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (+) 11590 | -0.007515 | | 3 2 3 2 | 9 2 1 1 | 152 114 | (-) 11590 | -0.008837 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (+) 10411 | -0.027910 | | 3 2 3 2 | 1 3 1 1 | 144 115 | (-) 10411 | 0.021605 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (+) 10555 | 0.020443 | | 3 2 3 2 | 2 3 1 1 | 145 115 | (-) 10555 | -0.011805 | | 3 2 3 2 | 3 3 1 1 | 146 115 | (+) 10700 | -0.015274 | | 3 2 3 2 | 4 3 1 1 | 147 115 | (+) 10846 | 0.007862 | | 3 2 3 2 | 7 3 1 1 | 150 115 | (+) 11290 | -0.007422 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (+) 10412 | 0.013332 | | 3 2 3 2 | 1 4 1 1 | 144 116 | (-) 10412 | -0.009027 | | 3 2 3 2 | 2 4 1 1 | 145 116 | (+) 10556 | -0.011307 | | 3 2 3 2 | 3 4 1 1 | 146 116 | (+) 10701 | 0.007862 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (+) 10415 | -0.018665 | | 3 2 3 2 | 1 7 1 1 | 144 119 | (-) 10415 | 0.019338 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (+) 10559 | 0.013300 | | 3 2 3 2 | 2 7 1 1 | 145 119 | (-) 10559 | -0.012793 | | 3 2 3 2 | 3 7 1 1 | 146 119 | (+) 10704 | -0.007422 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (+) 10417 | 0.012412 | | 3 2 3 2 | 1 9 1 1 | 144 121 | (-) 10417 | -0.014365 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (+) 10561 | -0.007515 | | 3 2 3 2 | 2 9 1 1 | 145 121 | (-) 10561 | 0.008837 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (+) 10418 | -0.007275 | | 3 2 3 2 | 1 10 1 1 | 144 122 | (-) 10418 | 0.008200 | | 3 3 3 3 | 2 1 1 1 | 145 144 | (-) 10584 | 0.008146 | | 3 3 3 3 | 3 1 1 1 | 146 144 | (-) 10729 | -0.024146 | | 3 3 3 3 | 4 1 1 1 | 147 144 | (-) 10875 | 0.010240 | | 3 3 3 3 | 7 1 1 1 | 150 144 | (-) 11319 | -0.023033 | | 3 3 3 3 | 9 1 1 1 | 152 144 | (-) 11620 | 0.017948 | | 3 3 3 3 | 10 1 1 1 | 153 144 | (-) 11772 | -0.010427 | | 3 3 3 3 | 15 1 1 1 | 158 144 | (-) 12547 | 0.007672 | | 3 3 3 3 | 3 2 1 1 | 146 145 | (-) 10730 | 0.013332 | | 3 3 3 3 | 7 2 1 1 | 150 145 | (-) 11320 | 0.015302 | | 3 3 3 3 | 9 2 1 1 | 152 145 | (-) 11621 | -0.011360 | | 3 3 3 3 | 10 2 1 1 | 153 145 | (-) 11773 | 0.007281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197034 Printed all double excitations greater than 0.006863 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.241727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241847 6.580984 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.241847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241848 6.581024 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 -107.058700883359506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3692 % Double Excitation Contribution (+/-): 1.2843 % / 2.3465 % ||T1||/||T2|| : 5.1519 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 | | 0.824737 | | 1 1 | 2 2 | 58 | | -0.442194 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.038472 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.041597 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.038472 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.041597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.196336 Printed all double excitations greater than 0.038109 ******************************************************************************* -------------------------- 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= 0.310707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2274027047 6.1879423669 2 0.3049951929 8.2993413762 3 0.3083116608 8.3895870582 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.073146361196976 @@ 2 2 -106.995553872957217 @@ 2 3 -106.992237405063705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1507 % Double Excitation Contribution : 9.8493 % ||T1||/||T2|| : 3.0254 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 | | 0.810336 | | 1 2 | 2 1 | 64 | | -0.421639 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.093335 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.076880 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.083989 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.065406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9276 Printed all single excitations greater than 0.189895 Printed all double excitations greater than 0.062767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8721 % Double Excitation Contribution : 9.1279 % ||T1||/||T2|| : 3.1552 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 | | 0.745601 | | 2 1 | 2 2 | 33 | | -0.505325 | | 2 1 | 3 2 | 34 | | 0.242439 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.076074 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.075012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.190654 Printed all double excitations greater than 0.060425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8223 % Double Excitation Contribution : 9.1777 % ||T1||/||T2|| : 3.1458 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 | | -0.228244 | | 1 2 | 2 1 | 64 | | -0.241485 | | 1 2 | 3 1 | 65 | | -0.768930 | | 1 2 | 4 1 | 66 | | -0.316267 | | 1 2 | 7 1 | 69 | | -0.291894 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | 0.076834 | | 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | 0.086746 | | 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | 0.069968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.190601 Printed all double excitations greater than 0.060589 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= 0.308312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227414 6.188242 2 0.305004 8.299585 3 0.308319 8.389780 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.992230309455948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1616 % Double Excitation Contribution : 9.8384 % ||T1||/||T2|| : 3.0273 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 | | 0.810385 | | 1 2 | 2 1 | 64 | | -0.421670 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.093267 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.076848 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.083919 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.065376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9276 Printed all single excitations greater than 0.189907 Printed all double excitations greater than 0.062732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8817 % Double Excitation Contribution : 9.1183 % ||T1||/||T2|| : 3.1570 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 | | 0.745663 | | 2 1 | 2 2 | 33 | | -0.505308 | | 2 1 | 3 2 | 34 | | 0.242438 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.076013 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.074953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.190664 Printed all double excitations greater than 0.060393 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8315 % Double Excitation Contribution : 9.1685 % ||T1||/||T2|| : 3.1475 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 | | -0.228287 | | 1 2 | 2 1 | 64 | | -0.241496 | | 1 2 | 3 1 | 65 | | -0.768957 | | 1 2 | 4 1 | 66 | | -0.316271 | | 1 2 | 7 1 | 69 | | -0.291905 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | 0.076773 | | 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | 0.086682 | | 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | 0.069941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.190611 Printed all double excitations greater than 0.060559 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= 0.305004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227425 6.188560 2 0.305013 8.299817 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.995536391013971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1774 % Double Excitation Contribution : 9.8226 % ||T1||/||T2|| : 3.0299 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 | | 0.810465 | | 1 2 | 2 1 | 64 | | -0.421701 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.093165 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.076806 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.083808 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.065332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.189924 Printed all double excitations greater than 0.062682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8948 % Double Excitation Contribution : 9.1052 % ||T1||/||T2|| : 3.1595 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 | | 0.745746 | | 2 1 | 2 2 | 33 | | -0.505312 | | 2 1 | 3 2 | 34 | | 0.242443 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.075923 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.074863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.190678 Printed all double excitations greater than 0.060350 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227662 6.194998 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227662 6.194997 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.072887122638292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5057 % Double Excitation Contribution : 9.4943 % ||T1||/||T2|| : 3.0875 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 | | 0.811869 | | 1 2 | 2 1 | 64 | | -0.422458 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.091028 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.075905 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.081336 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.064311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9287 Printed all single excitations greater than 0.190269 Printed all double excitations greater than 0.061626 ******************************************************************************* -------------------------- 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= 0.307002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2259746636 6.1490833938 2 0.3033934694 8.2557562628 3 0.3052481222 8.3062239326 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.074574402224641 @@ 2 2 -106.997155596450597 @@ 2 3 -106.995300943652666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4049 % Double Excitation Contribution (+/-): 1.0641 % / 2.5310 % ||T1||/||T2|| : 5.1784 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 | | 0.827395 | | 1 2 | 2 1 | 64 | | -0.440116 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.046806 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.038852 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.039332 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.042801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.196372 Printed all double excitations greater than 0.037921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6649 % Double Excitation Contribution (+/-): 1.0261 % / 2.3090 % ||T1||/||T2|| : 5.3837 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 | | 0.740578 | | 2 1 | 2 2 | 33 | | -0.515404 | | 2 1 | 3 2 | 34 | | 0.254337 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.036886 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.037136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.196637 Printed all double excitations greater than 0.036524 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6780 % Double Excitation Contribution (+/-): 0.9857 % / 2.3363 % ||T1||/||T2|| : 5.3947 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 | | -0.254386 | | 1 2 | 2 1 | 64 | | -0.234968 | | 1 2 | 3 1 | 65 | | -0.751070 | | 1 2 | 4 1 | 66 | | -0.329646 | | 1 2 | 7 1 | 69 | | -0.319556 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.037548 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.041007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.196650 Printed all double excitations greater than 0.036453 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= 0.305248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225985 6.149353 2 0.303401 8.255969 3 0.305228 8.305687 Converged root to diff. 0.000020 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.995320673215659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4084 % Double Excitation Contribution (+/-): 1.0629 % / 2.5287 % ||T1||/||T2|| : 5.1810 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 | | 0.827403 | | 1 2 | 2 1 | 64 | | -0.440137 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.046779 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.038838 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.039302 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.042772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.196376 Printed all double excitations greater than 0.037903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6678 % Double Excitation Contribution (+/-): 1.0250 % / 2.3072 % ||T1||/||T2|| : 5.3861 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 | | 0.740576 | | 2 1 | 2 2 | 33 | | -0.515393 | | 2 1 | 3 2 | 34 | | 0.254324 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.036859 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.037109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.196640 Printed all double excitations greater than 0.036509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6781 % Double Excitation Contribution (+/-): 0.9857 % / 2.3362 % ||T1||/||T2|| : 5.3948 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 | | -0.254621 | | 1 2 | 2 1 | 64 | | -0.235071 | | 1 2 | 3 1 | 65 | | -0.751421 | | 1 2 | 4 1 | 66 | | -0.329841 | | 1 2 | 7 1 | 69 | | -0.319706 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.037565 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.041025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.196650 Printed all double excitations greater than 0.036452 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= 0.303401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225962 6.148735 2 0.303380 8.255402 Converged root to diff. 0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.997168600398211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4084 % Double Excitation Contribution (+/-): 1.0629 % / 2.5287 % ||T1||/||T2|| : 5.1810 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 | | 0.827403 | | 1 2 | 2 1 | 64 | | -0.440137 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.046779 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.038838 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.039302 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.042772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.196376 Printed all double excitations greater than 0.037903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6678 % Double Excitation Contribution (+/-): 1.0250 % / 2.3072 % ||T1||/||T2|| : 5.3861 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 | | 0.740576 | | 2 1 | 2 2 | 33 | | -0.515393 | | 2 1 | 3 2 | 34 | | 0.254324 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.036859 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.037109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.196640 Printed all double excitations greater than 0.036509 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226179 6.154653 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226182 6.154721 Converged root to diff. -0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.074367207996090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5533 % Double Excitation Contribution (+/-): 1.0119 % / 2.4348 % ||T1||/||T2|| : 5.2928 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 | | 0.827810 | | 1 2 | 2 1 | 64 | | -0.440501 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.045601 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.038320 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.037895 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.041456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.196523 Printed all double excitations greater than 0.037131 ******************************************************************************* -------------------------- 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= 0.310707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2274027047 6.1879423669 2 0.3049951929 8.2993413762 3 0.3083116608 8.3895870582 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.073146361196976 @@ 3 2 -106.995553872957203 @@ 3 3 -106.992237405063705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1507 % Double Excitation Contribution : 9.8493 % ||T1||/||T2|| : 3.0254 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 | | 0.810336 | | 1 3 | 2 1 | 80 | | -0.421639 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.083989 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.065406 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.093335 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.076880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9276 Printed all single excitations greater than 0.189895 Printed all double excitations greater than 0.062767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8721 % Double Excitation Contribution : 9.1279 % ||T1||/||T2|| : 3.1552 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 | | 0.745601 | | 3 1 | 2 2 | 33 | | -0.505325 | | 3 1 | 3 2 | 34 | | 0.242439 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.075012 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.076074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.190654 Printed all double excitations greater than 0.060425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8223 % Double Excitation Contribution : 9.1777 % ||T1||/||T2|| : 3.1458 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 | | -0.228244 | | 1 3 | 2 1 | 80 | | -0.241485 | | 1 3 | 3 1 | 81 | | -0.768930 | | 1 3 | 4 1 | 82 | | -0.316267 | | 1 3 | 7 1 | 85 | | -0.291894 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | 0.076834 | | 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | 0.086746 | | 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | 0.069968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.190601 Printed all double excitations greater than 0.060589 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= 0.308312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227414 6.188242 2 0.305004 8.299585 3 0.308319 8.389780 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.992230309455934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1616 % Double Excitation Contribution : 9.8384 % ||T1||/||T2|| : 3.0273 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 | | 0.810385 | | 1 3 | 2 1 | 80 | | -0.421670 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.083919 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.065376 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.093267 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.076848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9276 Printed all single excitations greater than 0.189907 Printed all double excitations greater than 0.062732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8817 % Double Excitation Contribution : 9.1183 % ||T1||/||T2|| : 3.1570 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 | | 0.745663 | | 3 1 | 2 2 | 33 | | -0.505308 | | 3 1 | 3 2 | 34 | | 0.242438 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.074953 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.076013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.190664 Printed all double excitations greater than 0.060393 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8315 % Double Excitation Contribution : 9.1685 % ||T1||/||T2|| : 3.1475 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 | | -0.228287 | | 1 3 | 2 1 | 80 | | -0.241496 | | 1 3 | 3 1 | 81 | | -0.768957 | | 1 3 | 4 1 | 82 | | -0.316271 | | 1 3 | 7 1 | 85 | | -0.291905 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | 0.076773 | | 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | 0.086682 | | 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | 0.069941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.190611 Printed all double excitations greater than 0.060559 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= 0.305004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227425 6.188560 2 0.305013 8.299817 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.995536391013971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1774 % Double Excitation Contribution : 9.8226 % ||T1||/||T2|| : 3.0299 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 | | 0.810465 | | 1 3 | 2 1 | 80 | | -0.421701 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.083808 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.065332 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.093165 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.076806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.189924 Printed all double excitations greater than 0.062682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8948 % Double Excitation Contribution : 9.1052 % ||T1||/||T2|| : 3.1595 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 | | 0.745746 | | 3 1 | 2 2 | 33 | | -0.505312 | | 3 1 | 3 2 | 34 | | 0.242443 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.074863 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.075923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.190678 Printed all double excitations greater than 0.060350 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227662 6.194998 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227662 6.194997 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.072887122638292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5057 % Double Excitation Contribution : 9.4943 % ||T1||/||T2|| : 3.0875 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 | | 0.811869 | | 1 3 | 2 1 | 80 | | -0.422458 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.081336 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.064311 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.091028 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.075905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9287 Printed all single excitations greater than 0.190269 Printed all double excitations greater than 0.061626 ******************************************************************************* -------------------------- 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= 0.307002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2259746636 6.1490833938 2 0.3033934694 8.2557562628 3 0.3052481222 8.3062239326 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.074574402224641 @@ 3 2 -106.997155596450597 @@ 3 3 -106.995300943652666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4049 % Double Excitation Contribution (+/-): 1.0641 % / 2.5310 % ||T1||/||T2|| : 5.1784 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 | | 0.827395 | | 1 3 | 2 1 | 80 | | -0.440116 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.042801 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.046806 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.038852 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.039332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.196372 Printed all double excitations greater than 0.037921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6649 % Double Excitation Contribution (+/-): 1.0261 % / 2.3090 % ||T1||/||T2|| : 5.3837 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 | | 0.740578 | | 3 1 | 2 2 | 33 | | -0.515404 | | 3 1 | 3 2 | 34 | | 0.254337 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.037136 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.036886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.196637 Printed all double excitations greater than 0.036524 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6780 % Double Excitation Contribution (+/-): 0.9857 % / 2.3363 % ||T1||/||T2|| : 5.3947 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 | | -0.254386 | | 1 3 | 2 1 | 80 | | -0.234968 | | 1 3 | 3 1 | 81 | | -0.751070 | | 1 3 | 4 1 | 82 | | -0.329646 | | 1 3 | 7 1 | 85 | | -0.319556 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.037548 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.041007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.196650 Printed all double excitations greater than 0.036453 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= 0.305248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225985 6.149353 2 0.303401 8.255969 3 0.305228 8.305687 Converged root to diff. 0.000020 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.995320673215659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4084 % Double Excitation Contribution (+/-): 1.0629 % / 2.5287 % ||T1||/||T2|| : 5.1810 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 | | 0.827403 | | 1 3 | 2 1 | 80 | | -0.440137 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.042772 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.046779 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.038838 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.039302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.196376 Printed all double excitations greater than 0.037903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6678 % Double Excitation Contribution (+/-): 1.0250 % / 2.3072 % ||T1||/||T2|| : 5.3861 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 | | 0.740576 | | 3 1 | 2 2 | 33 | | -0.515393 | | 3 1 | 3 2 | 34 | | 0.254324 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.037109 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.036859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.196640 Printed all double excitations greater than 0.036509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6781 % Double Excitation Contribution (+/-): 0.9857 % / 2.3362 % ||T1||/||T2|| : 5.3948 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 | | -0.254621 | | 1 3 | 2 1 | 80 | | -0.235071 | | 1 3 | 3 1 | 81 | | -0.751421 | | 1 3 | 4 1 | 82 | | -0.329841 | | 1 3 | 7 1 | 85 | | -0.319706 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.037565 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.041025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.196650 Printed all double excitations greater than 0.036452 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= 0.303401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225962 6.148735 2 0.303380 8.255402 Converged root to diff. 0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.997168600398211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4084 % Double Excitation Contribution (+/-): 1.0629 % / 2.5287 % ||T1||/||T2|| : 5.1810 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 | | 0.827403 | | 1 3 | 2 1 | 80 | | -0.440137 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.042772 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.046779 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.038838 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.039302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.196376 Printed all double excitations greater than 0.037903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6678 % Double Excitation Contribution (+/-): 1.0250 % / 2.3072 % ||T1||/||T2|| : 5.3861 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 | | 0.740576 | | 3 1 | 2 2 | 33 | | -0.515393 | | 3 1 | 3 2 | 34 | | 0.254324 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.037109 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.036859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.196640 Printed all double excitations greater than 0.036509 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226179 6.154653 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226182 6.154721 Converged root to diff. -0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.074367207996090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5533 % Double Excitation Contribution (+/-): 1.0119 % / 2.4348 % ||T1||/||T2|| : 5.2928 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 | | 0.827810 | | 1 3 | 2 1 | 80 | | -0.440501 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.041456 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.045601 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.038320 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.037895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.196523 Printed all double excitations greater than 0.037131 ******************************************************************************* -------------------------- 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= 0.364374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2876152508 7.8264090939 2 0.2889326082 7.8622562122 3 0.3615045701 9.8370397509 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.012933815065182 @@ 4 2 -107.011616457668040 @@ 4 3 -106.939044495748718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5219 % Double Excitation Contribution : 9.4781 % ||T1||/||T2|| : 3.0904 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 | | 0.532039 | | 2 3 | 2 1 | 65 | | -0.350258 | | 3 2 | 1 1 | 33 | | 0.532039 | | 3 2 | 2 1 | 34 | | -0.350258 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.013548 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026920 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.019846 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024538 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.038311 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.018716 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.017605 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014602 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.016228 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013595 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.030521 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037432 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.060372 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.027507 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049346 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.036790 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.021725 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012462 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015485 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013082 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.032291 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.022155 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014658 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.019658 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023649 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.034861 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.017542 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.016197 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012779 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.015984 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.022675 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.020220 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.014822 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.028079 | | 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | -0.013083 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.036465 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.021462 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012436 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.024934 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.029682 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035535 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.055162 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.025048 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042444 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.029777 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.017425 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.014965 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.012797 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.019193 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.022815 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.016154 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.016413 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018269 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.028048 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.017278 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.015984 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.022675 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.020220 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.014822 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.028079 | | 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | -0.013083 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.036465 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.030521 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037432 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.060372 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.027507 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.049346 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.036790 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.021725 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012462 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015485 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013082 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.014965 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.012797 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.019193 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.022815 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.016154 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.016413 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.018269 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024538 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.038311 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.018716 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.032291 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.022155 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.014658 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.021462 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012436 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.024934 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026920 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.019658 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.016197 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012779 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.013548 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.016228 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.013595 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.029682 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035535 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.055162 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.025048 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.042444 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.029777 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.017425 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023649 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.034861 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.017542 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.028048 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.017278 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.019846 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.017605 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.190286 Printed all double excitations greater than 0.012315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6901 % Double Excitation Contribution : 9.3099 % ||T1||/||T2|| : 3.1211 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 | | -0.534591 | | 2 3 | 2 1 | 65 | | 0.349068 | | 3 2 | 1 1 | 33 | | 0.534590 | | 3 2 | 2 1 | 34 | | -0.349068 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.013591 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.027030 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.018193 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023393 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.037362 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.018312 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.015600 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.013684 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.016288 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013648 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.029784 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036931 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.060143 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.027358 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049345 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.036880 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.021739 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012476 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015495 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013112 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.031858 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.021942 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014497 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.019469 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023393 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.034634 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.017363 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.015600 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012517 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.016034 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.022761 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.020299 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.014900 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.028187 | | 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | -0.013126 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.036622 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.021541 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012503 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.025043 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.029784 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035655 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.055402 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.025145 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042657 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.029975 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.017514 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012309 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.014876 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.012718 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.019095 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.022705 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.016087 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.016345 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018193 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.027931 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.017302 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.016034 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.022761 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.020299 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.014900 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.028187 | | 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | 0.013126 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.036622 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.029784 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.036931 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.060143 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.027359 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.049345 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.036880 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.021739 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012476 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015495 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013112 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.014876 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.012718 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.019095 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.022705 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.016087 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.016345 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.018193 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023394 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.037363 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.018312 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.031858 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.021942 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014497 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.021541 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.012503 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.025043 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.027030 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.019469 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.015600 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012517 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.013592 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.016288 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.013648 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.029784 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035655 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.055402 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.025145 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042657 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.029975 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.017514 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012309 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.023394 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.034634 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.017363 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.027931 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.017302 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.018193 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.015600 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.190463 Printed all double excitations greater than 0.012205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4958 % Double Excitation Contribution : 9.5042 % ||T1||/||T2|| : 3.0857 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 | | 0.389566 | | 2 3 | 2 1 | 65 | | 0.513237 | | 3 2 | 1 1 | 33 | | 0.389619 | | 3 2 | 2 1 | 34 | | 0.513308 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.019247 | | 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | -0.012958 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.015569 | | 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | 0.013181 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.027751 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.036019 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.056963 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.026636 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.018501 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.016357 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.013058 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.016480 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.023009 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.026947 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.045629 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.019141 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.036233 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.029193 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.015556 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.047255 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.034947 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.021076 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.015124 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012545 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.025562 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034582 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.051549 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.024489 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.014336 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.016324 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.015270 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.013389 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.019635 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.027984 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.013541 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.018367 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.022481 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.024505 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.041778 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.016567 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.030721 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.024303 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.014962 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.021549 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.019033 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.013577 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.027019 | | 2 1 3 1 | 10 6 1 2 | 73 62 | 23763 | -0.012760 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.034670 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.021272 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.024191 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.026291 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.040543 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.028016 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.016996 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.013003 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.016322 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.015267 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.013387 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.019632 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.027980 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.023006 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.026943 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.045623 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.019138 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.036228 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.029189 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.015554 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.014960 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.021546 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.019030 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.013575 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.027015 | | 4 2 1 2 | 15 8 1 1 | 15 120 | 29157 | -0.012759 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.034665 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.021269 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.024188 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.026287 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.036014 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.056955 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.026633 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.047249 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.034942 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.021073 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.015122 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012544 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.013539 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.018364 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.019244 | | 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | -0.012957 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.015567 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.025558 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.013056 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.016478 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.014334 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.022478 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.024502 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.041772 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.016565 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.030717 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.024300 | | 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | 0.013179 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034578 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.051541 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.024486 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.040537 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.028012 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.016994 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.027747 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.013002 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.018498 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.016355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.190259 Printed all double excitations greater than 0.012332 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= 0.361505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287626 7.826694 2 0.288943 7.862527 3 0.361515 9.837326 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.939033958930352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5330 % Double Excitation Contribution : 9.4670 % ||T1||/||T2|| : 3.0924 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 | | 0.532072 | | 2 3 | 2 1 | 65 | | -0.350285 | | 3 2 | 1 1 | 33 | | 0.532072 | | 3 2 | 2 1 | 34 | | -0.350285 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.013543 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026912 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.019829 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024519 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.038284 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.018704 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.017597 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014598 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.016223 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013593 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.030487 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.037394 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.060320 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.027486 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049324 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.036780 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.021719 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012460 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015483 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013081 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.032280 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.022151 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014654 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.019639 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023628 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.034835 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.017527 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.016190 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012774 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.015963 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.022651 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.020199 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.014806 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.028056 | | 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | -0.013073 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.036441 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.021451 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012431 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.024924 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.029646 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035495 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.055109 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.025026 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042422 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.029768 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.017420 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.014953 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.012786 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.019181 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.022803 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.016148 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.016408 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018265 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.028036 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.017276 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.015963 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.022651 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.020199 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.014806 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.028056 | | 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | -0.013073 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.036441 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.030487 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.037394 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.060320 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.027486 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.049323 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.036780 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.021719 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012460 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015483 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013081 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.014953 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.012786 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.019181 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.022803 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.016148 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.016408 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.018265 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024519 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.038284 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.018704 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.032280 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.022151 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.014654 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.021451 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012431 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.024924 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026912 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.019639 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.016190 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012774 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.013543 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.016223 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.013593 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.029646 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.035495 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.055109 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.025026 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.042422 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.029768 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.017420 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023628 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.034835 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.017527 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.028036 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.017276 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.019829 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.017597 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.190298 Printed all double excitations greater than 0.012307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7017 % Double Excitation Contribution : 9.2983 % ||T1||/||T2|| : 3.1232 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 | | -0.534656 | | 2 3 | 2 1 | 65 | | 0.349053 | | 3 2 | 1 1 | 33 | | 0.534656 | | 3 2 | 2 1 | 34 | | -0.349053 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.013587 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.027024 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.018171 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.023368 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.037332 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.018297 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.015594 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.013682 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.016284 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013645 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.029747 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036891 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.060092 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.027336 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.049326 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.036873 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.021734 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012473 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015493 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013112 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.031845 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.021935 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014493 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.019448 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023368 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.034601 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.017348 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.015594 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012514 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.016011 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.022737 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.020279 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.014884 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.028165 | | 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | -0.013117 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.036601 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.021531 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012498 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.025034 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.029747 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.035613 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.055349 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.025121 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042635 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.029967 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.017508 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012307 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.014862 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.012707 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.019080 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.022691 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.016079 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.016338 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018188 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.027915 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.017295 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.016011 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.022737 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.020279 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.014884 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.028165 | | 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | 0.013117 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.036601 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.029747 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.036891 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.060092 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.027336 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.049326 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.036873 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.021734 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012473 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015493 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013112 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.014862 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.012707 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.019080 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.022691 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.016079 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.016338 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.018188 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.023368 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.037332 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.018297 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.031845 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.021935 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014493 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.021531 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.012498 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.025034 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.027024 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.019448 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.015595 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012514 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.013587 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.016284 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.013645 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.029747 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.035613 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.055349 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.025121 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042635 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.029967 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.017508 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012307 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.023368 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.034601 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.017348 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.027915 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.017295 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.018171 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.015595 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.190475 Printed all double excitations greater than 0.012197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5083 % Double Excitation Contribution : 9.4917 % ||T1||/||T2|| : 3.0880 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 | | 0.389596 | | 2 3 | 2 1 | 65 | | 0.513267 | | 3 2 | 1 1 | 33 | | 0.389650 | | 3 2 | 2 1 | 34 | | 0.513339 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.019241 | | 4 1 1 1 | 15 6 1 2 | 15 62 | 23705 | -0.012954 | | 4 1 1 1 | 5 6 2 2 | 21 62 | 23711 | -0.015566 | | 4 1 1 1 | 15 6 2 2 | 31 62 | 23721 | 0.013179 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | -0.027719 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.035985 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.056916 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.026617 | | 4 1 1 1 | 1 11 1 2 | 1 67 | 24161 | -0.018488 | | 4 1 1 1 | 5 11 1 2 | 5 67 | 24165 | -0.016352 | | 4 1 1 1 | 15 11 2 2 | 31 67 | 24191 | 0.013049 | | 4 1 1 1 | 16 11 2 2 | 32 67 | 24192 | -0.016470 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.022978 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.026912 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.045584 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.019123 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.036216 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.029184 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.015552 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.047235 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | 0.034939 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.021070 | | 3 1 2 1 | 9 7 1 2 | 41 63 | 23825 | 0.015121 | | 3 1 2 1 | 11 7 1 2 | 43 63 | 23827 | -0.012544 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | -0.025528 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.034546 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.051501 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.024468 | | 3 1 2 1 | 4 11 1 2 | 36 67 | 24196 | -0.014331 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.016303 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.015252 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.013375 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.019617 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.027964 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.013533 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.018358 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.022448 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.024470 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.041732 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.016552 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.030703 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.024293 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.014943 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | 0.021528 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | -0.019014 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.013562 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | -0.026999 | | 2 1 3 1 | 10 6 1 2 | 73 62 | 23763 | -0.012751 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | -0.034648 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | 0.021262 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | 0.024182 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.026284 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.040522 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | 0.028009 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.016992 | | 2 1 3 1 | 31 10 1 2 | 94 66 | 24160 | 0.012997 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.016301 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.015250 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.013373 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.019614 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.027961 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.022974 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.026908 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.045578 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.019120 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.036211 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.029180 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.015550 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.014941 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.021525 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.019011 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.013560 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.026995 | | 4 2 1 2 | 15 8 1 1 | 15 120 | 29157 | -0.012750 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.034644 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.021259 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.024179 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.026280 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.035980 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.056908 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.026614 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.047228 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.034934 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.021067 | | 4 2 1 2 | 14 9 1 1 | 14 121 | 29250 | 0.015119 | | 4 2 1 2 | 16 9 1 1 | 16 121 | 29252 | -0.012543 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.013531 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.018356 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.019238 | | 3 2 2 2 | 19 7 1 1 | 51 119 | 29099 | -0.012952 | | 3 2 2 2 | 25 7 1 1 | 57 119 | 29105 | -0.015564 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.025525 | | 3 2 2 2 | 4 12 1 1 | 36 124 | 29554 | 0.013048 | | 3 2 2 2 | 5 12 1 1 | 37 124 | 29555 | -0.016468 | | 3 2 2 2 | 9 12 1 1 | 41 124 | 29559 | -0.014329 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.022445 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.024467 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.041726 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.016549 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.030699 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.024290 | | 2 2 3 2 | 4 7 1 1 | 67 119 | 29115 | 0.013178 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.034541 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.051494 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.024464 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.040517 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.028005 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.016990 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.027715 | | 2 2 3 2 | 4 12 1 1 | 67 124 | 29585 | 0.012995 | | 2 2 3 2 | 5 12 1 1 | 68 124 | 29586 | -0.018486 | | 2 2 3 2 | 9 12 1 1 | 72 124 | 29590 | -0.016350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.190272 Printed all double excitations greater than 0.012323 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= 0.288943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287769 7.830597 2 0.289075 7.866118 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= 0.289075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287769 7.830596 2 0.289075 7.866118 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.011474537585926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8027 % Double Excitation Contribution : 9.1973 % ||T1||/||T2|| : 3.1421 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 | | 0.532883 | | 2 3 | 2 1 | 65 | | -0.350704 | | 3 2 | 1 1 | 33 | | 0.532883 | | 3 2 | 2 1 | 34 | | -0.350704 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.013443 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026817 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.019404 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024013 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.037583 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.018399 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.017439 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014532 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.016179 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013628 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.029669 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036451 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.059079 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.026934 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.048798 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.036634 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.021616 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012445 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015488 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013144 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.031963 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.022067 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014585 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.019162 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023068 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.034061 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.017196 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.016029 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012705 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.015276 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.021964 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.019608 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.014474 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.027474 | | 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | -0.012799 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.035859 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.021218 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012350 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.024731 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.028702 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034416 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.053711 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.024404 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.041834 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.029612 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.017308 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012239 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.014552 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.012463 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.018828 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.022469 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.015988 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.016290 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018194 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.027687 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.017192 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.015276 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.021964 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.019608 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.014474 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.027474 | | 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | -0.012799 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.035859 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.029669 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036451 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.059079 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.026934 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.048798 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.036634 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.021616 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012445 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015488 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013144 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.014552 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.012463 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.018828 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.022469 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.015988 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.016290 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.018194 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024013 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.037583 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.018399 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.031963 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.022067 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.014585 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.021218 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012350 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.024731 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026817 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.019162 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.016029 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012705 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.013443 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.016179 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.013628 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.028702 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034416 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.053711 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.024404 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.041834 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.029612 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.017308 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012239 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023068 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.034061 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.017196 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.027687 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.017192 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.019404 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.017439 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.190581 Printed all double excitations greater than 0.012131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9786 % Double Excitation Contribution : 9.0214 % ||T1||/||T2|| : 3.1756 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 | | -0.535526 | | 2 3 | 2 1 | 65 | | 0.349387 | | 3 2 | 1 1 | 33 | | 0.535526 | | 3 2 | 2 1 | 34 | | -0.349387 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.013489 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026933 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.017596 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.022783 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.036599 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.017972 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.015430 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.013626 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.016241 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013682 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.028780 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.035867 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.058823 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.026764 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.048797 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.036730 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.021630 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012459 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015497 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013176 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.031516 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.021846 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014418 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.018950 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.022783 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.033807 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.017004 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.015430 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012454 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.015327 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.022053 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.019690 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.014553 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.027587 | | 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | -0.012844 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.036023 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.021300 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012419 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.024844 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.028780 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034513 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.053934 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.024492 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.042047 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.029815 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.017397 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012309 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.014464 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.012386 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.018730 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.022357 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.015918 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.016219 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018115 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.027560 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.017207 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.015327 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | -0.022053 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.019690 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.014553 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | 0.027587 | | 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | 0.012844 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | 0.036023 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.028780 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.035867 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.058823 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.026764 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.048797 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | -0.036730 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.021630 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | -0.012459 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.015497 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013176 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | 0.014464 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | -0.012386 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | -0.018730 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | -0.022357 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | 0.015918 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | 0.016219 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.018115 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.022783 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.036599 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.017972 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.031516 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | 0.021846 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014418 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | -0.021300 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | 0.012419 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.024844 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.026933 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.018950 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | 0.015430 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | 0.012454 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | 0.013489 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | 0.016241 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | -0.013682 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.028780 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.034513 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.053934 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.024492 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.042047 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | -0.029815 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.017397 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.012309 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.022783 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.033807 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.017004 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.027560 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | 0.017207 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | -0.017596 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | 0.015430 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | 0.013626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.190765 Printed all double excitations greater than 0.012014 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287771 7.830659 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.012777635918425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8066 % Double Excitation Contribution : 9.1934 % ||T1||/||T2|| : 3.1428 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 | | 0.532896 | | 2 3 | 2 1 | 65 | | -0.350713 | | 3 2 | 1 1 | 33 | | 0.532896 | | 3 2 | 2 1 | 34 | | -0.350713 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 4 2 2 | 29 60 | 23531 | -0.013442 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.026814 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.019398 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.024009 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.037573 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.018397 | | 4 1 1 1 | 15 9 1 2 | 15 65 | 23987 | -0.017440 | | 4 1 1 1 | 3 9 2 2 | 19 65 | 23991 | -0.014534 | | 3 1 2 1 | 3 4 1 2 | 35 60 | 23537 | -0.016178 | | 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.013628 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.029656 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036436 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.059057 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.026924 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.048786 | | 3 1 2 1 | 17 5 1 2 | 49 61 | 23645 | 0.036629 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.021613 | | 3 1 2 1 | 21 5 1 2 | 53 61 | 23649 | 0.012444 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.015487 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013144 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.031959 | | 3 1 2 1 | 3 7 1 2 | 35 63 | 23819 | -0.022066 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014584 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.019156 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.023062 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.034051 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.017193 | | 3 1 2 1 | 14 9 1 2 | 46 65 | 24018 | -0.016029 | | 3 1 2 1 | 18 9 1 2 | 50 65 | 24022 | -0.012707 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.015269 | | 2 1 3 1 | 19 4 1 2 | 82 60 | 23584 | 0.021956 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.019599 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.014466 | | 2 1 3 1 | 23 4 1 2 | 86 60 | 23588 | -0.027467 | | 2 1 3 1 | 24 4 1 2 | 87 60 | 23589 | -0.012794 | | 2 1 3 1 | 26 4 1 2 | 89 60 | 23591 | -0.035848 | | 2 1 3 1 | 29 4 1 2 | 92 60 | 23594 | 0.021215 | | 2 1 3 1 | 30 4 1 2 | 93 60 | 23595 | -0.012348 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.024726 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.028689 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.034401 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.053690 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.024395 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.041824 | | 2 1 3 1 | 17 5 1 2 | 80 61 | 23676 | 0.029609 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.017305 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | 0.012238 | | 2 1 3 1 | 5 6 1 2 | 68 62 | 23758 | -0.014549 | | 2 1 3 1 | 7 6 1 2 | 70 62 | 23760 | 0.012460 | | 2 1 3 1 | 9 6 1 2 | 72 62 | 23762 | 0.018825 | | 2 1 3 1 | 12 6 1 2 | 75 62 | 23765 | 0.022465 | | 2 1 3 1 | 15 6 1 2 | 78 62 | 23768 | -0.015987 | | 2 1 3 1 | 17 6 1 2 | 80 62 | 23770 | -0.016289 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.018194 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.027684 | | 2 1 3 1 | 3 7 1 2 | 66 63 | 23850 | -0.017191 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.015269 | | 4 2 1 2 | 8 6 2 1 | 24 118 | 28978 | 0.021956 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.019599 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.014466 | | 4 2 1 2 | 12 6 2 1 | 28 118 | 28982 | -0.027467 | | 4 2 1 2 | 13 6 2 1 | 29 118 | 28983 | -0.012794 | | 4 2 1 2 | 15 6 2 1 | 31 118 | 28985 | -0.035848 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.029656 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036436 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.059057 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.026924 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.048786 | | 4 2 1 2 | 6 7 2 1 | 22 119 | 29070 | 0.036629 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.021613 | | 4 2 1 2 | 10 7 2 1 | 26 119 | 29074 | 0.012444 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.015487 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013144 | | 4 2 1 2 | 10 8 1 1 | 10 120 | 29152 | -0.014549 | | 4 2 1 2 | 12 8 1 1 | 12 120 | 29154 | 0.012460 | | 4 2 1 2 | 14 8 1 1 | 14 120 | 29156 | 0.018825 | | 4 2 1 2 | 1 8 2 1 | 17 120 | 29159 | 0.022465 | | 4 2 1 2 | 4 8 2 1 | 20 120 | 29162 | -0.015987 | | 4 2 1 2 | 6 8 2 1 | 22 120 | 29164 | -0.016289 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.018194 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.024009 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.037573 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.018397 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.031959 | | 4 2 1 2 | 8 9 1 1 | 8 121 | 29244 | -0.022066 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.014584 | | 3 2 2 2 | 2 6 1 1 | 34 118 | 28988 | 0.021215 | | 3 2 2 2 | 3 6 1 1 | 35 118 | 28989 | -0.012348 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.024726 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.026814 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.019156 | | 3 2 2 2 | 19 10 1 1 | 51 122 | 29381 | -0.016029 | | 3 2 2 2 | 23 10 1 1 | 55 122 | 29385 | -0.012707 | | 2 2 3 2 | 2 5 1 1 | 65 117 | 28925 | -0.013442 | | 2 2 3 2 | 8 5 1 1 | 71 117 | 28931 | -0.016178 | | 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.013628 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.028689 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.034401 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.053690 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.024395 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.041824 | | 2 2 3 2 | 22 6 1 1 | 85 118 | 29039 | 0.029609 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.017305 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.012238 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.023062 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.034051 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.017193 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.027684 | | 2 2 3 2 | 8 8 1 1 | 71 120 | 29213 | -0.017191 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.019398 | | 2 2 3 2 | 19 10 1 1 | 82 122 | 29412 | -0.017440 | | 2 2 3 2 | 23 10 1 1 | 86 122 | 29416 | -0.014534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.190585 Printed all double excitations greater than 0.012128 ******************************************************************************* -------------------------- 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= 0.363770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2858050415 7.7771507941 2 0.2887815563 7.8581458817 3 0.3611077830 9.8262426241 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.014744024330966 @@ 4 2 -107.011767509538544 @@ 4 3 -106.939441282869737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7824 % Double Excitation Contribution (+/-): 0.8309 % / 2.3867 % ||T1||/||T2|| : 5.4844 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 | | 0.542017 | | 2 3 | 2 1 | 65 | | -0.364122 | | 3 2 | 1 1 | 33 | | 0.542017 | | 3 2 | 2 1 | 34 | | -0.364122 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011664 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013721 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009404 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012067 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.019388 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.009441 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008697 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007741 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008249 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.015029 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018637 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.030390 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.013820 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024992 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.018717 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011033 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007884 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016583 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.011510 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007561 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008406 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011046 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.011699 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.017201 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.008673 | | 3 1 2 1 | 14 9 1 2 | 46 65 | (-) 24018 | 0.007188 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.007801 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.008174 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.010842 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.011564 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.009632 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.010290 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.007492 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.013166 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.014304 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016588 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.018553 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.009730 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.010943 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010815 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012697 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013952 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.007912 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017225 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.022034 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.027445 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009097 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012413 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018409 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021367 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.012886 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.015107 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007295 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008804 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.007864 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.008955 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.010013 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010347 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011863 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007535 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008411 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.007238 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008536 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008105 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009511 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011926 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014239 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.007471 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008928 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.007801 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.008174 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.010842 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.011564 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.009632 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.010290 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.007492 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.013166 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.014304 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.016588 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.018553 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.015029 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018637 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.030390 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.013820 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024992 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.018717 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.011033 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007884 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.007864 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.008955 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.010013 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010347 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.011863 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007535 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.008411 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.007238 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008536 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008105 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009511 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012067 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.019388 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.009441 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016583 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.011510 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.007561 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.009730 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.010943 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.010815 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.012697 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011664 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013721 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.007912 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.008406 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.022034 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.011699 | | 3 2 2 2 | 19 10 1 1 | 51 122 | (-) 29381 | 0.007188 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.009097 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.012886 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.007471 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007295 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008249 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.013952 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017225 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.027445 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012413 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021367 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.015107 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008804 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011046 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.017201 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.008673 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014239 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.008928 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.009404 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.008697 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007741 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.018409 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.196756 Printed all double excitations greater than 0.007175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6682 % Double Excitation Contribution (+/-): 0.8667 % / 2.4650 % ||T1||/||T2|| : 5.3865 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 | | -0.551608 | | 2 3 | 2 1 | 65 | | 0.360125 | | 3 2 | 1 1 | 33 | | 0.551608 | | 3 2 | 2 1 | 34 | | -0.360125 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011863 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013954 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.010161 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012548 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.019677 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.009572 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008925 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007514 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008404 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.015811 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019389 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.031304 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.014252 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025602 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.019114 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011277 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008045 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016613 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.011445 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007543 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008409 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011083 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.012014 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.017156 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.008705 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.007986 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.008361 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.011083 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.011807 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.009843 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.010506 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.007659 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.013436 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.014582 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016922 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.018915 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.009898 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.011129 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.011013 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012928 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.014287 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008350 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017638 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.022974 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.028066 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009497 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012690 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.019173 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021786 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.013311 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.015358 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007568 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008953 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.007830 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.008916 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.009945 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010268 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011761 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007475 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008334 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008449 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008012 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009401 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.012281 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014147 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.007526 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008764 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.007986 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.008361 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.011083 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.011807 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.009843 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.010506 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.007659 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.013436 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.014582 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.016922 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.018915 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.015811 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019389 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.031304 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.014252 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025602 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.019114 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011277 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008045 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.007830 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.008916 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.009945 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.010268 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.011761 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.007475 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.008334 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.008449 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.008012 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009401 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012548 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.019677 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.009572 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016613 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.011445 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007543 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.009898 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.011129 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011013 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012928 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011863 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013954 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008350 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008409 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.022974 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.012014 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.009497 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.013311 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.007526 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007568 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.008404 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.014287 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017638 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.028066 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.012690 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021786 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.015358 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.008953 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.011083 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017156 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.008705 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014147 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.008764 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010161 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.008925 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007514 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.019173 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.196640 Printed all double excitations greater than 0.007301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4170 % Double Excitation Contribution (+/-): 1.0801 % / 2.5029 % ||T1||/||T2|| : 5.1874 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 | | 0.411179 | | 2 3 | 2 1 | 65 | | 0.521261 | | 3 2 | 1 1 | 33 | | 0.411183 | | 3 2 | 2 1 | 34 | | 0.521267 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.008607 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.010161 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.007898 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.014638 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017349 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.028761 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013106 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.009383 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.008270 | | 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | 0.008314 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011867 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014783 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.024169 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.010390 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.019221 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.015367 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.008250 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.023836 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.017758 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.010638 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007657 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.014217 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015777 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.022948 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.025935 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.011750 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.008376 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.008616 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.007810 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.008034 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.009738 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.010367 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.013438 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.014756 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.008287 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.009693 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011137 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.025890 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014143 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.021556 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.022217 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.012463 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.009275 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.015021 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.016392 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.011062 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.012786 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.007642 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.010159 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.010970 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | -0.008768 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | 0.009721 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.012406 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.013754 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.015575 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.017611 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.009535 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.010810 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.010407 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.012287 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.011317 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.013356 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.017325 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.020346 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.012117 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.014241 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.008544 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.008376 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.008615 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007810 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.008034 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.009738 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.010367 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.013438 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.014756 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011867 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014782 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.024169 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.010390 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.019221 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.015367 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.008250 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.007642 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.010159 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.010970 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | -0.008768 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | 0.009721 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.012406 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.013754 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.015575 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.017610 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.009535 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.010809 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.010407 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.012287 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.011317 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.013355 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017349 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.028761 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.013105 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.023836 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.017758 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.010638 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007656 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.008287 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.009693 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.008607 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.010161 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.007898 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.025890 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.014217 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.021556 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.022948 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.012463 | | 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | 0.008314 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.011062 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.012117 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011137 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014143 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.022217 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.009275 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.016392 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.012786 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015777 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.025935 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.011750 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.020345 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.014241 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.008544 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.014638 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.009383 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.008269 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.015020 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.017325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.196384 Printed all double excitations greater than 0.007572 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= 0.361108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285814 7.777396 2 0.288794 7.858493 3 0.361121 9.826599 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.939428198699389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7865 % Double Excitation Contribution (+/-): 0.8297 % / 2.3838 % ||T1||/||T2|| : 5.4880 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 | | 0.542021 | | 2 3 | 2 1 | 65 | | -0.364149 | | 3 2 | 1 1 | 33 | | 0.542021 | | 3 2 | 2 1 | 34 | | -0.364149 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011661 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013717 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009395 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012056 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.019374 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.009434 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008693 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007740 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008247 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.015009 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018615 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.030364 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.013810 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024981 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.018712 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011030 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007884 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016577 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.011508 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007559 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008396 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011034 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.011689 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.017188 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.008666 | | 3 1 2 1 | 14 9 1 2 | 46 65 | (-) 24018 | 0.007185 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.007790 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.008162 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.010827 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.011550 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.009620 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.010279 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.007483 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.013152 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.014292 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016575 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.018540 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.009724 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.010938 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010810 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012692 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013932 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.007901 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017204 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.022005 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.027417 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009087 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012402 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018395 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021356 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.012881 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.015102 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007292 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008802 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.007858 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.008950 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.010007 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010342 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011857 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007532 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008408 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.007236 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008533 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008103 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009510 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011919 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014233 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.007469 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008926 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.007790 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.008162 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.010827 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.011550 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.009620 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.010279 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.007483 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.013152 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.014292 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.016575 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.018540 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.015009 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018615 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.030364 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.013810 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024981 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.018712 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.011030 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007884 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.007858 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.008950 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.010007 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010342 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.011857 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007532 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.008408 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.007236 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008533 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008103 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009510 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.012056 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.019374 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.009434 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016577 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.011508 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.007559 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.009724 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.010938 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.010810 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.012692 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011661 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013717 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.007901 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.008396 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.022005 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.011689 | | 3 2 2 2 | 19 10 1 1 | 51 122 | (-) 29381 | 0.007185 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.009087 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.012881 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.007469 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007292 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008247 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.013932 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.017204 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.027417 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012402 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021356 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.015102 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008802 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.011034 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.017188 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.008666 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014233 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.008926 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.009395 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.008693 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007740 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.018395 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.196760 Printed all double excitations greater than 0.007171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6725 % Double Excitation Contribution (+/-): 0.8655 % / 2.4620 % ||T1||/||T2|| : 5.3900 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 | | -0.551646 | | 2 3 | 2 1 | 65 | | 0.360103 | | 3 2 | 1 1 | 33 | | 0.551646 | | 3 2 | 2 1 | 34 | | -0.360103 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011860 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013951 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.010151 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012537 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.019662 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.009564 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008923 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007511 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008402 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.015794 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.019369 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.031277 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.014241 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025592 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.019109 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011273 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008043 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016606 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.011441 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007541 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008398 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.011072 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.012000 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.017141 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.008698 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.007973 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.008348 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.011071 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.011794 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.009831 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.010495 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.007651 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.013425 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.014571 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016911 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.018904 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.009894 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.011124 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.011008 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012923 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.014267 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008339 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.017617 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.022948 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.028040 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009486 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012678 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.019160 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021776 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.013306 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.015355 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007564 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008951 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.007822 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.008909 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.009938 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010261 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011753 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007471 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008330 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008446 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008010 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009398 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.012273 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014140 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.007522 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008762 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.007973 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.008348 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.011071 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.011794 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.009831 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.010495 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.007651 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.013425 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.014571 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.016911 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.018904 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.015794 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.019369 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.031277 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.014241 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025592 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.019109 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011273 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008043 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.007822 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.008909 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.009938 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.010261 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.011753 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.007471 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.008330 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.008446 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.008010 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009398 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012537 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.019662 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.009564 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016606 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.011441 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007541 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.009894 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.011124 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.011008 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012923 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011860 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013951 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008339 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008398 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.022948 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.012000 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.009486 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.013306 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.007522 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007564 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.008402 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.014267 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.017617 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.028040 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.012678 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021776 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.015355 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.008951 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.011072 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.017141 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.008698 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.014140 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.008762 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.010151 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.008923 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007511 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.019160 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.196644 Printed all double excitations greater than 0.007297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4221 % Double Excitation Contribution (+/-): 1.0785 % / 2.4995 % ||T1||/||T2|| : 5.1913 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 | | 0.411217 | | 2 3 | 2 1 | 65 | | 0.521256 | | 3 2 | 1 1 | 33 | | 0.411222 | | 3 2 | 2 1 | 34 | | 0.521262 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.008605 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.010158 | | 4 1 1 1 | 5 6 2 2 | 21 62 | (-) 23711 | 0.007895 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | 0.014623 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.017330 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.028736 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013094 | | 4 1 1 1 | 1 11 1 2 | 1 67 | (-) 24161 | 0.009378 | | 4 1 1 1 | 5 11 1 2 | 5 67 | (-) 24165 | 0.008267 | | 4 1 1 1 | 16 11 2 2 | 32 67 | (-) 24192 | 0.008308 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.011850 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.014767 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.024145 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.010379 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.019213 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.015363 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.008248 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.023824 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | -0.017753 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.010634 | | 3 1 2 1 | 9 7 1 2 | 41 63 | (-) 23825 | -0.007655 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | 0.014200 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.015758 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | -0.022924 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | 0.025911 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.011740 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.008366 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.008605 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.007800 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.008025 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.009730 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.010358 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.013428 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.014746 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.008283 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.009689 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.011119 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.025855 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014125 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.021534 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.022192 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.012452 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.009265 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.015014 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.016382 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.011059 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.012782 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.007632 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (+) 23758 | 0.010149 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | -0.010959 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (+) 23760 | -0.008759 | | 2 1 3 1 | 7 6 1 2 | 70 62 | (-) 23760 | 0.009712 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | -0.012396 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | 0.013743 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | -0.015564 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | 0.017600 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | 0.009531 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | -0.010804 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | 0.010402 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | -0.012281 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.011314 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.013352 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.017314 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.020336 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | 0.012113 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | -0.014237 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.008541 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.008365 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.008605 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007800 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.008025 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.009729 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.010358 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.013428 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.014746 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.011850 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.014766 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.024145 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.010379 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.019213 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.015363 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.008248 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.007632 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (+) 29152 | 0.010149 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.010958 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (+) 29154 | -0.008759 | | 4 2 1 2 | 12 8 1 1 | 12 120 | (-) 29154 | 0.009712 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.012396 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.013743 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.015564 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.017600 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.009531 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.010804 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | 0.010402 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.012281 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.011313 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.013352 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.017330 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.028736 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.013094 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.023824 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.017752 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.010634 | | 4 2 1 2 | 14 9 1 1 | 14 121 | (-) 29250 | -0.007655 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.008283 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.009689 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.008605 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.010158 | | 3 2 2 2 | 25 7 1 1 | 57 119 | (-) 29105 | 0.007895 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.025855 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.014200 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.021533 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.022924 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.012452 | | 3 2 2 2 | 5 12 1 1 | 37 124 | (-) 29555 | 0.008308 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.011059 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.012113 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.011119 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014125 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.022192 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.009265 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.016382 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.012782 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.015758 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.025911 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.011740 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.020336 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.014236 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.008541 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.014623 | | 2 2 3 2 | 5 12 1 1 | 68 124 | (-) 29586 | 0.009378 | | 2 2 3 2 | 9 12 1 1 | 72 124 | (-) 29590 | 0.008267 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.015014 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.017314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.196389 Printed all double excitations greater than 0.007566 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= 0.288794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285914 7.780103 2 0.288926 7.862081 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= 0.288926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285915 7.780141 2 0.288928 7.862119 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.011621502078256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8942 % Double Excitation Contribution (+/-): 0.7992 % / 2.3066 % ||T1||/||T2|| : 5.5855 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 | | 0.542271 | | 2 3 | 2 1 | 65 | | -0.364297 | | 3 2 | 1 1 | 33 | | 0.542271 | | 3 2 | 2 1 | 34 | | -0.364297 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011600 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013657 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009086 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011738 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.018980 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.009258 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008574 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007693 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008217 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014504 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018079 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.029695 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.013506 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024687 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.018619 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.010965 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007877 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016397 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.011455 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007515 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008042 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010679 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.011347 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.016755 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.008474 | | 3 1 2 1 | 14 9 1 2 | 46 65 | (-) 24018 | 0.007065 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.007383 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.007816 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.010434 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.011200 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.009285 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.009976 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.007316 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.012823 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.013990 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016252 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.018235 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.009592 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.010812 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010702 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012584 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013343 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.007593 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016586 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.021315 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.026665 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.008810 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012060 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018071 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021033 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.012784 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.015009 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007229 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008733 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.007652 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.008747 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.009824 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010157 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011682 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007440 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008323 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.007170 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008469 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008061 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009468 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011728 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014039 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.007415 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008876 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.007383 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.007816 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.010434 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.011200 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.009285 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.009976 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.007316 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.012823 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.013990 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.016252 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.018235 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.014504 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018079 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.029695 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.013506 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024687 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.018619 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.010965 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007877 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.007652 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.008747 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.009824 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010157 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.011682 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007440 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.008323 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.007170 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008469 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008061 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009468 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011738 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.018980 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.009258 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016397 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.011455 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.007515 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.009592 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.010812 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.010702 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.012584 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011600 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013657 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.007593 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.008042 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.021315 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.011347 | | 3 2 2 2 | 19 10 1 1 | 51 122 | (-) 29381 | 0.007065 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.008810 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.012784 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.007415 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007229 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008217 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.013343 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016586 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.026665 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012060 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021033 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.015009 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008733 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010679 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.016755 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.008474 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014039 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.008876 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.009086 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.008574 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007693 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.018071 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.196870 Printed all double excitations greater than 0.007049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7822 % Double Excitation Contribution (+/-): 0.8333 % / 2.3845 % ||T1||/||T2|| : 5.4843 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 | | -0.552009 | | 2 3 | 2 1 | 65 | | 0.360174 | | 3 2 | 1 1 | 33 | | 0.552009 | | 3 2 | 2 1 | 34 | | -0.360174 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011800 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013891 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009916 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.012257 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.019273 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.009394 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008820 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007467 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008373 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.015357 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018862 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.030606 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.013941 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.025296 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.019018 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011209 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.008037 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016424 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.011385 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007496 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008052 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010729 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.011648 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.016714 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.008511 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.007554 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.007991 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.010666 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.011434 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.009487 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.010184 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.007480 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.013088 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.014261 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016581 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.018591 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.009760 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.010996 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010898 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012814 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013677 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.008020 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016997 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.022238 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.027283 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.009201 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012333 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018827 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021449 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.013208 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.015262 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007499 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008882 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.007611 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.008702 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.009750 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010071 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011573 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007377 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008241 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008379 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.007965 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009353 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.012076 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.013943 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.007464 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008710 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.007554 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.007991 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | -0.010666 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | 0.011434 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.009487 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.010184 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.007480 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | 0.013088 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | -0.014261 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | 0.016581 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | -0.018591 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.015357 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018862 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.030606 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.013941 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.025296 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | 0.019018 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011209 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.008037 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | -0.007611 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | -0.008702 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | 0.009750 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | -0.010071 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | 0.011573 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | 0.007377 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | -0.008241 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | -0.008379 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.007965 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.009353 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.012257 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.019273 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.009394 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.016424 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | -0.011385 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007496 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | -0.009760 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | 0.010996 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | -0.010898 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | 0.012814 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011800 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.013891 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008020 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | 0.008052 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.022238 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | 0.011648 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.009201 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | 0.013208 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | -0.007464 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007499 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | -0.008373 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.013677 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016997 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.027283 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.012333 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.021449 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | 0.015262 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.008882 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.010729 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.016714 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.008511 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.013943 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | -0.008710 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | 0.009916 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | -0.008820 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | -0.007467 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.018827 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.012076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.196756 Printed all double excitations greater than 0.007175 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285911 7.780024 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.014638443778296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8977 % Double Excitation Contribution (+/-): 0.7982 % / 2.3041 % ||T1||/||T2|| : 5.5887 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 | | 0.542291 | | 2 3 | 2 1 | 65 | | -0.364292 | | 3 2 | 1 1 | 33 | | 0.542291 | | 3 2 | 2 1 | 34 | | -0.364292 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011597 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.013652 | | 4 1 1 1 | 11 7 2 2 | 27 63 | (-) 23811 | -0.009079 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011728 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.018967 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.009252 | | 4 1 1 1 | 15 9 1 2 | 15 65 | (-) 23987 | 0.008575 | | 4 1 1 1 | 3 9 2 2 | 19 65 | (-) 23991 | 0.007696 | | 3 1 2 1 | 3 4 1 2 | 35 60 | (-) 23537 | 0.008214 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.014484 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018054 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.029661 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.013494 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.024676 | | 3 1 2 1 | 17 5 1 2 | 49 61 | (-) 23645 | -0.018614 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.010963 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | -0.007877 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.016394 | | 3 1 2 1 | 3 7 1 2 | 35 63 | (-) 23819 | 0.011455 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007515 | | 3 1 2 1 | 26 7 1 2 | 58 63 | (-) 23842 | -0.008036 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.010671 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (+) 23844 | 0.011334 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.016746 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.008469 | | 3 1 2 1 | 14 9 1 2 | 46 65 | (-) 24018 | 0.007068 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.007376 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.007805 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (+) 23584 | 0.010423 | | 2 1 3 1 | 19 4 1 2 | 82 60 | (-) 23584 | -0.011187 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.009276 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.009965 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.007305 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (+) 23588 | -0.012812 | | 2 1 3 1 | 23 4 1 2 | 86 60 | (-) 23588 | 0.013979 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (+) 23591 | -0.016240 | | 2 1 3 1 | 26 4 1 2 | 89 60 | (-) 23591 | 0.018221 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (+) 23594 | 0.009587 | | 2 1 3 1 | 29 4 1 2 | 92 60 | (-) 23594 | -0.010806 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (+) 23596 | 0.010697 | | 2 1 3 1 | 31 4 1 2 | 94 60 | (-) 23596 | -0.012578 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.013325 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.007581 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016568 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.021286 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.026639 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.008801 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012051 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.018059 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.021022 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (+) 23676 | 0.012778 | | 2 1 3 1 | 17 5 1 2 | 80 61 | (-) 23676 | -0.015004 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007227 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008732 | | 2 1 3 1 | 5 6 1 2 | 68 62 | (-) 23758 | 0.007646 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (+) 23762 | 0.008743 | | 2 1 3 1 | 9 6 1 2 | 72 62 | (-) 23762 | -0.009819 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (+) 23765 | 0.010153 | | 2 1 3 1 | 12 6 1 2 | 75 62 | (-) 23765 | -0.011677 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (+) 23768 | -0.007438 | | 2 1 3 1 | 15 6 1 2 | 78 62 | (-) 23768 | 0.008320 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (+) 23770 | -0.007169 | | 2 1 3 1 | 17 6 1 2 | 80 62 | (-) 23770 | 0.008467 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.008060 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.009467 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.011722 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.014036 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (+) 23850 | -0.007414 | | 2 1 3 1 | 3 7 1 2 | 66 63 | (-) 23850 | 0.008875 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.007376 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.007805 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (+) 28978 | 0.010423 | | 4 2 1 2 | 8 6 2 1 | 24 118 | (-) 28978 | -0.011187 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.009276 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.009965 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.007305 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (+) 28982 | -0.012812 | | 4 2 1 2 | 12 6 2 1 | 28 118 | (-) 28982 | 0.013979 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (+) 28985 | -0.016240 | | 4 2 1 2 | 15 6 2 1 | 31 118 | (-) 28985 | 0.018221 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.014484 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.018054 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.029661 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.013494 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.024676 | | 4 2 1 2 | 6 7 2 1 | 22 119 | (-) 29070 | -0.018614 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.010963 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.007877 | | 4 2 1 2 | 10 8 1 1 | 10 120 | (-) 29152 | 0.007646 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (+) 29156 | 0.008743 | | 4 2 1 2 | 14 8 1 1 | 14 120 | (-) 29156 | -0.009819 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (+) 29159 | 0.010153 | | 4 2 1 2 | 1 8 2 1 | 17 120 | (-) 29159 | -0.011677 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (+) 29162 | -0.007438 | | 4 2 1 2 | 4 8 2 1 | 20 120 | (-) 29162 | 0.008320 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (+) 29164 | -0.007169 | | 4 2 1 2 | 6 8 2 1 | 22 120 | (-) 29164 | 0.008467 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.008060 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.009467 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.011728 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.018967 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.009252 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.016394 | | 4 2 1 2 | 8 9 1 1 | 8 121 | (-) 29244 | 0.011455 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.007515 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (+) 28988 | 0.009587 | | 3 2 2 2 | 2 6 1 1 | 34 118 | (-) 28988 | -0.010806 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (+) 28990 | 0.010697 | | 3 2 2 2 | 4 6 1 1 | 36 118 | (-) 28990 | -0.012578 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.011597 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.013652 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.007581 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (-) 29205 | -0.008036 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.021286 | | 3 2 2 2 | 18 10 1 1 | 50 122 | (+) 29380 | -0.011334 | | 3 2 2 2 | 19 10 1 1 | 51 122 | (-) 29381 | 0.007068 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.008801 | | 3 2 2 2 | 27 21 1 1 | 59 133 | (+) 30423 | -0.012778 | | 3 2 2 2 | 28 21 1 1 | 60 133 | (+) 30424 | 0.007414 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007227 | | 2 2 3 2 | 8 5 1 1 | 71 117 | (-) 28931 | 0.008214 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.013325 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.016568 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.026639 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012051 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.021022 | | 2 2 3 2 | 22 6 1 1 | 85 118 | (-) 29039 | -0.015004 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008732 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.010671 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.016746 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.008469 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.014036 | | 2 2 3 2 | 8 8 1 1 | 71 120 | (-) 29213 | 0.008875 | | 2 2 3 2 | 31 8 1 1 | 94 120 | (-) 29236 | -0.009079 | | 2 2 3 2 | 19 10 1 1 | 82 122 | (-) 29412 | 0.008575 | | 2 2 3 2 | 23 10 1 1 | 86 122 | (-) 29416 | 0.007696 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.018059 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.011722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.196873 Printed all double excitations greater than 0.007045 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9861008374 Total MP2 energy: -107.2953002423 Total CC2 energy: -107.2998949420 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2076481 | 5.65039 | 45573.490 | 91.45 | | ^1A1 | 2 | 0.2546601 | 6.92965 | 55891.424 | 91.67 | | ^1A1 | 3 | 0.2587949 | 7.04217 | 56798.913 | 90.53 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2064771 | 5.61853 | 45316.479 | 96.67 | | ^3A1 | 2 | 0.2510143 | 6.83045 | 55091.272 | 97.10 | | ^3A1 | 3 | 0.2538600 | 6.90788 | 55715.834 | 96.95 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1924101 | 5.23574 | 42229.129 | 91.25 | | ^1B1 | 2 | 0.2705198 | 7.36122 | 59372.233 | 91.60 | | ^1B1 | 3 | 0.2728222 | 7.42387 | 59877.547 | 91.54 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1920006 | 5.22460 | 42139.264 | 96.76 | | ^3B1 | 2 | 0.2696965 | 7.33882 | 59191.543 | 96.81 | | ^3B1 | 3 | 0.2707907 | 7.36859 | 59431.695 | 96.84 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1924101 | 5.23574 | 42229.129 | 91.25 | | ^1B2 | 2 | 0.2705198 | 7.36122 | 59372.233 | 91.60 | | ^1B2 | 3 | 0.2728222 | 7.42387 | 59877.547 | 91.54 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1920006 | 5.22460 | 42139.264 | 96.76 | | ^3B2 | 2 | 0.2696965 | 7.33882 | 59191.543 | 96.81 | | ^3B2 | 3 | 0.2707907 | 7.36859 | 59431.695 | 96.84 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2546602 | 6.92966 | 55891.453 | 91.34 | | ^1A2 | 2 | 0.2558860 | 6.96301 | 56160.485 | 91.59 | | ^1A2 | 3 | 0.3211753 | 8.73962 | 70489.822 | 91.01 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2538585 | 6.90784 | 55715.511 | 96.95 | | ^3A2 | 2 | 0.2556812 | 6.95744 | 56115.536 | 96.82 | | ^3A2 | 3 | 0.3209903 | 8.73459 | 70449.230 | 96.55 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0922468417 2 ^1A1 -107.0452348746 3 ^1A1 -107.0411000522 1 ^3A1 -107.0934178701 2 ^3A1 -107.0488806347 3 ^3A1 -107.0460349224 1 ^1B1 -107.1074848720 2 ^1B1 -107.0293751414 3 ^1B1 -107.0270727591 1 ^3B1 -107.1078943247 2 ^3B1 -107.0301984264 3 ^3B1 -107.0291042142 1 ^1B2 -107.1074848720 2 ^1B2 -107.0293751414 3 ^1B2 -107.0270727591 1 ^3B2 -107.1078943247 2 ^3B2 -107.0301984264 3 ^3B2 -107.0291042142 1 ^1A2 -107.0452347428 2 ^1A2 -107.0440089413 3 ^1A2 -106.9787196784 1 ^3A2 -107.0460363923 2 ^3A2 -107.0442137459 3 ^3A2 -106.9789046295 Total SCF energy: -106.9861008374 Total RSTAR energy: -107.2998949420 Total CCSD energy: -107.2895476614 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2492194 | 6.78161 | 54697.339 | 95.20 | | ^1A1 | 2 | 0.2900010 | 7.89133 | 63647.855 | 95.09 | | ^1A1 | 3 | 0.3044937 | 8.28570 | 66828.645 | 94.96 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2456651 | 6.68489 | 53917.249 | 98.36 | | ^3A1 | 2 | 0.2823555 | 7.68328 | 61969.873 | 98.51 | | ^3A1 | 3 | 0.2872639 | 7.81685 | 63047.141 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2314334 | 6.29762 | 50793.752 | 95.02 | | ^1B1 | 2 | 0.3083177 | 8.38975 | 67667.907 | 95.21 | | ^1B1 | 3 | 0.3107071 | 8.45477 | 68192.328 | 95.14 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2290619 | 6.23309 | 50273.285 | 98.35 | | ^3B1 | 2 | 0.3058552 | 8.32274 | 67127.446 | 98.41 | | ^3B1 | 3 | 0.3070017 | 8.35394 | 67379.084 | 98.39 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2314334 | 6.29762 | 50793.752 | 95.02 | | ^1B2 | 2 | 0.3083177 | 8.38975 | 67667.907 | 95.21 | | ^1B2 | 3 | 0.3107071 | 8.45477 | 68192.328 | 95.14 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2290619 | 6.23309 | 50273.285 | 98.35 | | ^3B2 | 2 | 0.3058552 | 8.32274 | 67127.446 | 98.41 | | ^3B2 | 3 | 0.3070017 | 8.35394 | 67379.084 | 98.39 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2900011 | 7.89133 | 63647.889 | 94.96 | | ^1A2 | 2 | 0.2912412 | 7.92508 | 63920.053 | 95.17 | | ^1A2 | 3 | 0.3643738 | 9.91511 | 79970.799 | 95.13 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2872621 | 7.81680 | 63046.746 | 98.43 | | ^3A2 | 2 | 0.2908911 | 7.91555 | 63843.212 | 98.37 | | ^3A2 | 3 | 0.3637705 | 9.89870 | 79838.387 | 98.34 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0403282439 2 ^1A1 -106.9995466936 3 ^1A1 -106.9850539495 1 ^3A1 -107.0438825983 2 ^3A1 -107.0071921419 3 ^3A1 -107.0022837481 1 ^1B1 -107.0581142944 2 ^1B1 -106.9812299870 3 ^1B1 -106.9788405500 1 ^3B1 -107.0604857173 2 ^3B1 -106.9836925097 3 ^3B1 -106.9825459630 1 ^1B2 -107.0581142944 2 ^1B2 -106.9812299870 3 ^1B2 -106.9788405500 1 ^3B2 -107.0604857173 2 ^3B2 -106.9836925097 3 ^3B2 -106.9825459630 1 ^1A2 -106.9995465373 2 ^1A2 -106.9983064668 3 ^1A2 -106.9251738859 1 ^3A2 -107.0022855476 2 ^3A2 -106.9986565810 3 ^3A2 -106.9257771987 Total SCF energy: -106.9861008374 Total RSTAR energy: -107.2895476614 Total CC3 energy: -107.3005490659 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2442327 | 6.64591 | 53602.874 | 90.49 | | ^1A1 | 2 | 0.2877692 | 7.83060 | 63158.037 | 91.13 | | ^1A1 | 3 | 0.2983526 | 8.11859 | 65480.824 | 89.48 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2418482 | 6.58102 | 53079.540 | 96.37 | | ^3A1 | 2 | 0.2819093 | 7.67114 | 61871.944 | 97.06 | | ^3A1 | 3 | 0.2859135 | 7.78010 | 62750.762 | 96.90 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2276619 | 6.19500 | 49966.021 | 90.51 | | ^1B1 | 2 | 0.3050127 | 8.29982 | 66942.544 | 90.89 | | ^1B1 | 3 | 0.3083188 | 8.38978 | 67668.145 | 90.83 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2261819 | 6.15472 | 49641.179 | 96.55 | | ^3B1 | 2 | 0.3033805 | 8.25540 | 66584.315 | 96.67 | | ^3B1 | 3 | 0.3052284 | 8.30569 | 66989.888 | 96.68 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2276619 | 6.19500 | 49966.021 | 90.51 | | ^1B2 | 2 | 0.3050127 | 8.29982 | 66942.544 | 90.89 | | ^1B2 | 3 | 0.3083188 | 8.38978 | 67668.145 | 90.83 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2261819 | 6.15472 | 49641.179 | 96.55 | | ^3B2 | 2 | 0.3033805 | 8.25540 | 66584.315 | 96.67 | | ^3B2 | 3 | 0.3052284 | 8.30569 | 66989.888 | 96.68 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2877714 | 7.83066 | 63158.528 | 90.81 | | ^1A2 | 2 | 0.2890745 | 7.86612 | 63444.525 | 90.98 | | ^1A2 | 3 | 0.3615151 | 9.83733 | 79343.394 | 90.51 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2859106 | 7.78002 | 62750.128 | 96.90 | | ^3A2 | 2 | 0.2889276 | 7.86212 | 63412.270 | 96.78 | | ^3A2 | 3 | 0.3611209 | 9.82660 | 79256.868 | 96.42 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0563163978 2 ^1A1 -107.0127798717 3 ^1A1 -107.0021964757 1 ^3A1 -107.0587008834 2 ^3A1 -107.0186397431 3 ^3A1 -107.0146355560 1 ^1B1 -107.0728871226 2 ^1B1 -106.9955363910 3 ^1B1 -106.9922303095 1 ^3B1 -107.0743672080 2 ^3B1 -106.9971686004 3 ^3B1 -106.9953206732 1 ^1B2 -107.0728871226 2 ^1B2 -106.9955363910 3 ^1B2 -106.9922303095 1 ^3B2 -107.0743672080 2 ^3B2 -106.9971686004 3 ^3B2 -106.9953206732 1 ^1A2 -107.0127776359 2 ^1A2 -107.0114745376 3 ^1A2 -106.9390339589 1 ^3A2 -107.0146384438 2 ^3A2 -107.0116215021 3 ^3A2 -106.9394281987 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 28316.397 7151.611 Date and time (Linux) : Thu Jan 23 00:04:15 2020 Host name : nazare072.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 7 hours 52 minutes 5 seconds Total wall time used in DALTON: 1 hour 59 minutes 15 seconds Date and time (Linux) : Thu Jan 23 00:04:15 2020 Host name : nazare072.cluster