************************************************************************ *************** 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 22:16:34 2020 Host name : cribbar001 * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.700 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.45848472 Isotope 1 3 : 0.00000000 0.00000000 -1.24151528 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 12.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.2415152826 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4584847174 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 : 0.899601 0.000000 Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 0.899601 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.146610 0.000000 1.000000 0.000000 IC 4.146610 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 121877.64 MHz ( 4.065401 cm-1) @ Nuclear repulsion energy : 15.882352941176 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 0.40181661 1.02131588 3.40674308 Time used in DERHAM is 0.13 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 5.22 seconds Total CPU time used in HERMIT: 5.53 seconds Total wall time used in HERMIT: 1.75 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 -26.384308 -2.803808 -1.427594 -0.588694 -0.179692 -0.105105 Huckel EWMO eigenvalues for symmetry : 2 -0.743868 -0.116132 Huckel EWMO eigenvalues for symmetry : 3 -0.743868 -0.116132 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 22:16:36 2020 Host name : cribbar001 Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.21 seconds WALL time used in FORMSUP is 0.63 seconds @ 1 -106.153763515 2.83D+00 -1.06D+02 4 1 1 0 Virial theorem: -V/T = 1.948477 @ MULPOP Li 0.83; F -0.83; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.412786503 7.14D-01 -2.59D-01 4 1 1 0 Virial theorem: -V/T = 1.980267 @ MULPOP Li 0.52; F -0.52; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.444463936 3.06D-01 -3.17D-02 4 1 1 0 Virial theorem: -V/T = 1.970721 @ MULPOP Li 0.50; F -0.50; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.452291479 9.68D-02 -7.83D-03 4 1 1 0 Virial theorem: -V/T = 1.975720 @ MULPOP Li 0.45; F -0.45; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -106.454141313 3.05D-02 -1.85D-03 4 1 1 0 Virial theorem: -V/T = 1.975305 @ MULPOP Li 0.44; F -0.44; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -106.454423502 6.92D-03 -2.82D-04 4 1 1 0 Virial theorem: -V/T = 1.975403 @ MULPOP Li 0.43; F -0.43; ----------------------------------------------------------------------------- @ 7 -106.454436392 1.43D-03 -1.29D-05 4 1 1 0 Virial theorem: -V/T = 1.975415 @ MULPOP Li 0.43; F -0.43; ----------------------------------------------------------------------------- @ 8 -106.454436744 3.12D-04 -3.52D-07 4 1 1 0 Virial theorem: -V/T = 1.975419 @ MULPOP Li 0.43; F -0.43; ----------------------------------------------------------------------------- @ 9 -106.454436760 5.14D-05 -1.61D-08 4 1 1 0 Virial theorem: -V/T = 1.975417 @ MULPOP Li 0.43; F -0.43; ----------------------------------------------------------------------------- @ 10 -106.454436761 8.17D-06 -4.43D-10 4 1 1 0 Virial theorem: -V/T = 1.975417 @ MULPOP Li 0.43; F -0.43; ----------------------------------------------------------------------------- @ 11 -106.454436761 1.27D-06 -8.01D-12 4 1 1 0 Virial theorem: -V/T = 1.975417 @ MULPOP Li 0.43; F -0.43; ----------------------------------------------------------------------------- @ 12 -106.454436761 3.77D-07 -2.27D-13 4 1 1 0 @ *** DIIS converged in 12 iterations ! @ Converged SCF energy, gradient: -106.454436760556 3.77D-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 -26.14019985 -2.53306162 -1.36726212 -0.47182601 0.01057043 0.04363058 0.07202217 0.13819467 0.17552845 0.18980182 0.21171579 0.34956369 0.43923671 0.45038405 0.47757402 0.50561969 0.56863024 0.74346686 0.89404619 0.99433865 1.01219306 1.06571740 1.20714705 1.27232987 2 B1 -0.60823887 0.03617910 0.12921768 0.19154712 0.34559044 0.46244376 0.50326100 0.55546468 0.72924576 0.98377514 1.17451263 1.26834473 1.37117144 1.37824845 1.40902409 1.67799226 2.06409554 2.67924976 3.45623514 4.13925468 4.82183371 3 B2 -0.60823887 0.03617910 0.12921768 0.19154712 0.34559044 0.46244376 0.50326100 0.55546468 0.72924576 0.98377514 1.17451263 1.26834473 1.37117144 1.37824845 1.40902409 1.67799226 2.06409554 2.67924976 3.45623514 4.13925468 4.82183371 4 A2 0.17552845 0.47757402 0.50561969 1.01219306 1.20714705 1.27232987 1.33263066 1.99450442 2.54759935 4.88830850 6.07242740 11.96525702 12.02857825 15.24324354 15.55888910 31.95583426 E(LUMO) : 0.01057043 au (symmetry 1) - E(HOMO) : -0.47182601 au (symmetry 1) ------------------------------------------ gap : 0.48239645 au --- Writing SIRIFC interface file CPU and wall time for SCF : 3.095 1.103 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.454436760556 @ Nuclear repulsion: 15.882352941176 @ Electronic energy: -122.336789701733 @ Final gradient norm: 0.000000376685 Date and time (Linux) : Wed Jan 22 22:16:37 2020 Host name : cribbar001 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 -0.0004 -0.9713 -0.1978 0.0105 -0.0113 0.0190 -0.0430 2 Li :s -0.0006 -0.1073 0.2781 -0.4651 -0.1114 0.0413 0.0804 3 Li :s -0.0022 -0.0303 0.0644 0.2104 -14.3878 11.9434 -38.7314 4 Li :s -0.0035 -0.0187 0.0798 -0.2991 24.7666 -27.9994 65.1186 5 Li :s 0.0001 0.0005 -0.0028 0.0136 -3.3965 3.0117 -6.1301 6 Li :pz -0.0003 -0.0515 0.1081 -0.2625 0.0071 0.0042 -0.0190 7 Li :pz -0.0025 0.2153 -0.1552 0.1368 -0.3820 -3.2326 -1.5243 8 Li :pz -0.0001 0.0071 -0.0042 0.0355 -0.1528 -1.1912 -1.1621 9 Li :pz 0.0000 -0.0014 0.0009 -0.0050 0.5230 1.4105 0.7133 10 Li :dxx 0.0002 0.0049 -0.0101 0.0262 0.0361 0.0439 0.0792 11 Li :dyy 0.0002 0.0049 -0.0101 0.0262 0.0361 0.0439 0.0792 12 Li :dzz -0.0000 0.0062 0.0019 -0.0036 -0.0398 -0.3982 -0.1475 13 Li :dxx 0.0007 0.0075 -0.0117 -0.0188 -0.0937 0.6392 -0.0702 14 Li :dyy 0.0007 0.0075 -0.0117 -0.0188 -0.0937 0.6392 -0.0702 15 Li :dzz 0.0005 0.0025 -0.0123 -0.0414 0.0623 1.2955 0.3036 16 Li :dxx 0.0005 0.0030 -0.0124 0.0393 -2.6791 3.2256 -7.1004 17 Li :dyy 0.0005 0.0030 -0.0124 0.0393 -2.6791 3.2256 -7.1004 18 Li :dzz 0.0005 0.0031 -0.0106 0.0615 -2.7070 3.0791 -7.1352 19 Li :fxxz 0.0002 -0.0166 0.0124 -0.0118 0.0175 0.1634 0.0576 20 Li :fyyz 0.0002 -0.0166 0.0124 -0.0118 0.0175 0.1634 0.0576 21 Li :fzzz 0.0001 -0.0144 0.0142 -0.0167 0.0012 0.0721 0.0060 22 Li :fxxz 0.0002 -0.0163 0.0129 -0.0143 0.0519 0.3487 0.1889 23 Li :fyyz 0.0002 -0.0163 0.0129 -0.0143 0.0519 0.3487 0.1889 24 Li :fzzz 0.0002 -0.0162 0.0126 -0.0105 0.0562 0.3605 0.1986 25 Li :g500 -0.0000 -0.0002 -0.0003 0.0026 0.0066 -0.0011 0.0116 26 Li :g500 -0.0000 -0.0003 -0.0007 0.0051 0.0132 -0.0022 0.0231 27 Li :g500 -0.0000 0.0005 -0.0009 0.0071 -0.0033 -0.0783 -0.0217 28 Li :g500 -0.0000 -0.0002 -0.0003 0.0026 0.0066 -0.0011 0.0116 29 Li :g500 -0.0000 0.0005 -0.0009 0.0071 -0.0033 -0.0783 -0.0217 30 Li :g500 0.0000 0.0011 -0.0004 0.0048 -0.0117 -0.0859 -0.0392 31 F :s -1.0018 0.0067 -0.0082 -0.0006 -0.0002 0.0025 0.0008 32 F :s -0.0088 -0.2620 0.9216 -0.0888 0.0178 -0.0176 -0.0258 33 F :s -0.0004 0.0030 -0.0055 0.0224 0.0004 -0.0354 -0.0203 34 F :s 0.0030 0.0262 0.0062 0.0138 -0.0179 -0.0176 -0.0804 35 F :s 0.0048 -0.0098 0.0318 -0.0263 0.4199 2.7920 1.6397 36 F :pz -0.0004 0.1620 0.0564 0.9851 0.0523 -0.0502 -0.0666 37 F :pz 0.0010 0.0214 -0.0113 0.0481 -0.0064 0.0716 -0.0117 38 F :pz -0.0006 -0.0740 -0.0037 -0.1521 0.0235 -0.3137 0.0378 39 F :pz -0.0002 -0.0287 -0.0104 0.0651 -0.0752 -0.5236 -0.3681 46 F :dxx -0.0001 0.0051 -0.0000 0.0217 -0.0044 -0.0372 -0.0279 47 F :dyy -0.0001 0.0051 -0.0000 0.0217 -0.0044 -0.0372 -0.0279 48 F :dzz 0.0000 0.0030 0.0025 0.0217 -0.0027 -0.0120 -0.0287 52 F :fxxz 0.0000 0.0052 -0.0021 0.0165 -0.0025 0.0224 -0.0070 53 F :fyyz 0.0000 0.0052 -0.0021 0.0165 -0.0025 0.0224 -0.0070 54 F :fzzz 0.0000 0.0075 -0.0024 0.0189 -0.0029 0.0228 -0.0068 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0136 0.0000 -0.0444 0.0328 -0.0109 -0.1151 -0.2298 2 Li :s -0.0371 0.0000 -0.1776 0.2397 0.0967 -0.3989 -0.3199 3 Li :s -21.7989 -0.0000 -47.0793 43.4860 -31.2440 65.5387 -4.4543 4 Li :s 53.1700 -0.0000 82.9695 -59.7535 88.5260 -90.4891 23.9613 5 Li :s -3.6650 0.0000 -5.2902 3.7775 -4.2033 4.3998 -1.0501 6 Li :pz 0.0195 -0.0000 0.0450 -0.0105 -0.0092 0.0782 0.0045 7 Li :pz 7.3050 -0.0000 1.3987 6.9661 16.6313 10.7744 6.8854 8 Li :pz 2.7832 0.0000 0.3568 2.6646 3.0958 1.8101 0.1970 9 Li :pz -1.1472 -0.0000 -0.0994 -0.8406 -0.7675 -0.4357 -0.0165 10 Li :dxx 0.0109 -0.4235 -0.2042 -0.3192 -0.1639 0.4111 0.0243 11 Li :dyy 0.0109 0.4235 -0.2042 -0.3192 -0.1639 0.4111 0.0243 12 Li :dzz 0.5594 -0.0000 0.5574 1.1751 1.2192 1.2217 1.2987 13 Li :dxx -1.9695 1.9012 0.4140 -0.2875 -3.5150 -3.7579 -0.3562 14 Li :dyy -1.9695 -1.9012 0.4140 -0.2875 -3.5150 -3.7579 -0.3562 15 Li :dzz -1.4769 0.0000 -2.3376 -3.8300 -2.9819 -3.4489 -4.5710 16 Li :dxx -6.0605 -0.9243 -10.0817 6.5148 -11.1637 11.2942 -3.4411 17 Li :dyy -6.0605 0.9243 -10.0817 6.5148 -11.1637 11.2942 -3.4411 18 Li :dzz -6.7038 0.0000 -8.9054 7.5313 -11.6862 10.9522 -2.6243 19 Li :fxxz -0.3610 -0.0108 -0.1237 -0.3858 -0.7683 -0.2459 0.2463 20 Li :fyyz -0.3610 0.0108 -0.1237 -0.3858 -0.7683 -0.2459 0.2463 21 Li :fzzz -0.1706 0.0000 -0.0535 -0.1184 -0.3594 -0.0519 0.1268 22 Li :fxxz -0.8031 0.0274 -0.0884 -0.8021 -1.8546 -1.3642 -1.1579 23 Li :fyyz -0.8031 -0.0274 -0.0884 -0.8021 -1.8546 -1.3642 -1.1579 24 Li :fzzz -0.8065 0.0000 -0.1751 -0.9388 -1.7994 -1.0601 -0.1128 25 Li :g500 0.0449 -0.1444 -0.0651 -0.0560 0.0377 0.1522 -0.0712 26 Li :g500 0.0898 0.0000 -0.1301 -0.1119 0.0754 0.3045 -0.1424 27 Li :g500 0.1111 -0.1450 0.0764 0.2113 0.1865 0.4312 0.3727 28 Li :g500 0.0449 0.1444 -0.0651 -0.0560 0.0377 0.1522 -0.0712 29 Li :g500 0.1111 0.1450 0.0764 0.2113 0.1865 0.4312 0.3727 30 Li :g500 0.0840 -0.0000 0.1457 0.2915 0.1886 0.3140 0.4829 31 F :s -0.0111 -0.0000 0.0065 0.0035 -0.0241 -0.0219 -0.0340 32 F :s -0.1177 -0.0000 0.0266 -0.0549 0.0563 0.0118 -0.1502 33 F :s 0.1373 -0.0000 -0.0880 -0.0279 0.3279 0.3418 0.5285 34 F :s 0.0386 -0.0000 -0.2370 -0.0802 0.3568 1.2103 2.5814 35 F :s -6.6759 0.0000 -0.0131 -5.7681 -15.6433 -13.5212 -15.0367 36 F :pz -0.0002 0.0000 -0.0534 -0.1191 0.0977 -0.0224 -0.0555 37 F :pz -0.1994 -0.0000 -0.0537 -0.0633 -0.4162 -0.0141 0.1609 38 F :pz 0.8596 0.0000 0.2385 0.3208 1.7771 0.0795 -0.6146 39 F :pz 1.1086 -0.0000 0.1947 1.3240 2.6075 1.9530 0.7094 40 F :dxx 0.0036 -0.0002 -0.0028 -0.0012 0.0090 0.0078 0.0128 41 F :dyy 0.0036 0.0002 -0.0028 -0.0012 0.0090 0.0078 0.0128 42 F :dzz 0.0041 -0.0000 -0.0015 -0.0018 0.0109 0.0108 0.0127 43 F :dxx 0.0109 -0.0004 -0.0068 -0.0010 0.0265 0.0254 0.0400 44 F :dyy 0.0109 0.0004 -0.0068 -0.0010 0.0265 0.0254 0.0400 45 F :dzz 0.0089 -0.0000 -0.0064 -0.0031 0.0197 0.0264 0.0415 46 F :dxx 0.1297 0.0001 -0.0989 -0.0129 0.3378 0.4555 0.8064 47 F :dyy 0.1297 -0.0001 -0.0989 -0.0129 0.3378 0.4555 0.8064 48 F :dzz 0.0683 -0.0000 -0.1119 -0.0531 0.2108 0.4408 0.8257 52 F :fxxz -0.0648 0.0005 -0.0167 -0.0138 -0.1354 0.0047 0.0431 53 F :fyyz -0.0648 -0.0005 -0.0167 -0.0138 -0.1354 0.0047 0.0431 54 F :fzzz -0.0658 -0.0000 -0.0181 -0.0139 -0.1374 0.0020 0.0451 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.1203 0.0017 0.0258 0.0156 -0.0527 -0.0053 -0.0000 2 Li :px 0.1290 -0.0095 0.0044 0.2645 -0.3754 2.2108 -0.0000 3 Li :px -0.0102 0.7281 2.3795 -1.1345 2.5410 0.1323 -0.0000 4 Li :px 0.0017 -1.3931 -1.2374 0.4579 -0.8069 -0.0342 0.0000 5 Li :dxz -0.0346 0.0958 -0.1376 -0.9035 -0.3242 0.9633 -0.0000 6 Li :dxz 0.0352 -0.2514 1.0629 3.9503 2.7399 -3.1778 0.0000 7 Li :dxz -0.0150 0.1300 -0.5942 -1.7890 -0.6757 0.7655 -0.0000 8 Li :fxxx -0.0124 0.0026 0.0065 0.0003 0.0299 0.0798 0.0854 9 Li :fxyy -0.0124 0.0026 0.0065 0.0003 0.0299 0.0798 -0.2561 10 Li :fxzz -0.0215 0.0276 0.0688 -0.0577 0.1659 -0.0883 0.0000 11 Li :fxxx -0.0129 -0.0428 -0.1255 0.0404 -0.3439 -0.4126 -0.2652 12 Li :fxyy -0.0129 -0.0428 -0.1255 0.0404 -0.3439 -0.4126 0.7956 13 Li :fxzz -0.0090 -0.0371 -0.1051 0.1393 -0.2197 0.9188 0.0000 14 Li :g500 -0.0025 0.0211 -0.0770 -0.2944 -0.1855 0.3568 0.0052 15 Li :g500 -0.0025 0.0211 -0.0770 -0.2944 -0.1855 0.3568 -0.0155 16 Li :g500 -0.0042 0.0286 -0.0581 -0.3025 -0.1378 0.4280 -0.0000 17 F :px -0.9059 0.0463 -0.1191 0.1065 0.2063 0.0380 -0.0000 18 F :px -0.0050 0.0244 0.0493 -0.0855 0.0923 -0.3735 -0.0000 19 F :px 0.0371 -0.1076 -0.2121 0.3884 -0.3862 1.5747 0.0000 20 F :px -0.0195 -0.0809 -0.2943 -0.0815 -0.6889 -2.8670 0.0000 23 F :dxz 0.0262 0.0050 0.0262 -0.0060 0.0520 -0.0468 -0.0000 27 F :fxxx -0.0047 0.0105 0.0191 -0.0391 0.0358 -0.1497 -0.0023 28 F :fxyy -0.0047 0.0105 0.0191 -0.0391 0.0358 -0.1497 0.0068 29 F :fxzz -0.0122 0.0114 0.0192 -0.0386 0.0407 -0.1468 0.0000 Orbital 8 9 10 11 1 Li :px 0.1006 -0.2883 -0.0272 -0.0157 2 Li :px -1.5435 -5.2145 11.9373 7.4784 3 Li :px 1.2707 -1.9292 0.0644 -0.2235 4 Li :px -0.3526 0.5007 0.0064 0.0681 5 Li :dxz 1.8395 0.3439 3.1370 -1.0195 6 Li :dxz -8.4440 -5.1668 -3.9030 9.6461 7 Li :dxz 1.4965 0.6706 0.6996 -0.9844 8 Li :fxxx 0.0120 0.0025 -0.3334 -0.4958 9 Li :fxyy 0.0120 0.0025 -0.3334 -0.4958 10 Li :fxzz 0.2012 -0.4129 0.5576 0.6714 11 Li :fxxx -0.0305 0.8635 -0.9705 -0.4188 12 Li :fxyy -0.0305 0.8635 -0.9705 -0.4188 13 Li :fxzz -0.6320 0.3394 0.1668 -0.3135 14 Li :g500 0.5836 0.3096 0.7834 -0.6847 15 Li :g500 0.5836 0.3096 0.7834 -0.6847 16 Li :g500 0.5900 0.1684 1.0069 -0.7099 17 F :px 0.2349 0.2870 0.0649 0.3218 18 F :px 0.3693 -0.0636 -0.3695 -0.0816 19 F :px -1.5988 0.2677 1.6290 0.5451 20 F :px 1.5315 3.9224 -10.3443 -5.4619 21 F :dxz -0.0016 0.0069 -0.0091 -0.0123 22 F :dxz -0.0077 -0.0026 0.0079 0.0389 23 F :dxz -0.0179 -0.1324 0.2364 0.4562 27 F :fxxx 0.1588 -0.0144 -0.1702 -0.0726 28 F :fxyy 0.1588 -0.0144 -0.1702 -0.0726 29 F :fxzz 0.1625 -0.0189 -0.1738 -0.0875 30 F :g500 0.0001 0.0047 -0.0073 -0.0122 31 F :g500 0.0001 0.0047 -0.0073 -0.0122 32 F :g500 -0.0000 0.0045 -0.0071 -0.0126 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.1203 0.0017 0.0258 0.0156 -0.0527 -0.0053 -0.0000 2 Li :py 0.1290 -0.0095 0.0044 0.2645 -0.3754 2.2108 -0.0000 3 Li :py -0.0102 0.7281 2.3795 -1.1345 2.5410 0.1323 0.0000 4 Li :py 0.0017 -1.3931 -1.2374 0.4579 -0.8069 -0.0342 0.0000 5 Li :dyz -0.0346 0.0958 -0.1376 -0.9035 -0.3242 0.9633 -0.0000 6 Li :dyz 0.0352 -0.2514 1.0629 3.9503 2.7399 -3.1778 0.0000 7 Li :dyz -0.0150 0.1300 -0.5942 -1.7890 -0.6757 0.7655 -0.0000 8 Li :fxxy -0.0124 0.0026 0.0065 0.0003 0.0299 0.0798 -0.2561 9 Li :fyyy -0.0124 0.0026 0.0065 0.0003 0.0299 0.0798 0.0854 10 Li :fyzz -0.0215 0.0276 0.0688 -0.0577 0.1659 -0.0883 0.0000 11 Li :fxxy -0.0129 -0.0428 -0.1255 0.0404 -0.3439 -0.4126 0.7956 12 Li :fyyy -0.0129 -0.0428 -0.1255 0.0404 -0.3439 -0.4126 -0.2652 13 Li :fyzz -0.0090 -0.0371 -0.1051 0.1393 -0.2197 0.9188 0.0000 14 Li :g500 -0.0025 0.0211 -0.0770 -0.2944 -0.1855 0.3568 -0.0155 15 Li :g500 -0.0025 0.0211 -0.0770 -0.2944 -0.1855 0.3568 0.0052 16 Li :g500 -0.0042 0.0286 -0.0581 -0.3025 -0.1378 0.4280 -0.0000 17 F :py -0.9059 0.0463 -0.1191 0.1065 0.2063 0.0380 -0.0000 18 F :py -0.0050 0.0244 0.0493 -0.0855 0.0923 -0.3735 0.0000 19 F :py 0.0371 -0.1076 -0.2121 0.3884 -0.3862 1.5747 0.0000 20 F :py -0.0195 -0.0809 -0.2943 -0.0815 -0.6889 -2.8670 0.0000 23 F :dyz 0.0262 0.0050 0.0262 -0.0060 0.0520 -0.0468 -0.0000 27 F :fxxy -0.0047 0.0105 0.0191 -0.0391 0.0358 -0.1497 0.0068 28 F :fyyy -0.0047 0.0105 0.0191 -0.0391 0.0358 -0.1497 -0.0023 29 F :fyzz -0.0122 0.0114 0.0192 -0.0386 0.0407 -0.1468 0.0000 Orbital 8 9 10 11 1 Li :py 0.1006 -0.2883 -0.0272 -0.0157 2 Li :py -1.5435 -5.2145 11.9373 7.4784 3 Li :py 1.2707 -1.9292 0.0644 -0.2235 4 Li :py -0.3526 0.5007 0.0064 0.0681 5 Li :dyz 1.8395 0.3439 3.1370 -1.0195 6 Li :dyz -8.4440 -5.1668 -3.9030 9.6461 7 Li :dyz 1.4965 0.6706 0.6996 -0.9844 8 Li :fxxy 0.0120 0.0025 -0.3334 -0.4958 9 Li :fyyy 0.0120 0.0025 -0.3334 -0.4958 10 Li :fyzz 0.2012 -0.4129 0.5576 0.6714 11 Li :fxxy -0.0305 0.8635 -0.9705 -0.4188 12 Li :fyyy -0.0305 0.8635 -0.9705 -0.4188 13 Li :fyzz -0.6320 0.3394 0.1668 -0.3135 14 Li :g500 0.5836 0.3096 0.7834 -0.6847 15 Li :g500 0.5836 0.3096 0.7834 -0.6847 16 Li :g500 0.5900 0.1684 1.0069 -0.7099 17 F :py 0.2349 0.2870 0.0649 0.3218 18 F :py 0.3693 -0.0636 -0.3695 -0.0816 19 F :py -1.5988 0.2677 1.6290 0.5451 20 F :py 1.5315 3.9224 -10.3443 -5.4619 21 F :dyz -0.0016 0.0069 -0.0091 -0.0123 22 F :dyz -0.0077 -0.0026 0.0079 0.0389 23 F :dyz -0.0179 -0.1324 0.2364 0.4562 27 F :fxxy 0.1588 -0.0144 -0.1702 -0.0726 28 F :fyyy 0.1588 -0.0144 -0.1702 -0.0726 29 F :fyzz 0.1625 -0.0189 -0.1738 -0.0875 30 F :g500 0.0001 0.0047 -0.0073 -0.0122 31 F :g500 0.0001 0.0047 -0.0073 -0.0122 32 F :g500 -0.0000 0.0045 -0.0071 -0.0126 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8469 1.7014 -0.8503 -3.0570 -0.0194 0.0000 0.0248 2 Li :dxy 3.8024 -7.9516 3.7091 11.4370 0.9247 -0.0000 0.3509 3 Li :dxy -1.8486 1.6395 -0.7353 -1.4241 -0.1049 0.0000 -0.0367 4 Li :fxyz -0.0216 -0.2217 -0.4666 0.0008 0.7117 0.0000 1.5801 5 Li :fxyz 0.0548 0.6074 1.1911 0.0220 -0.3436 -0.0000 -1.0037 6 Li :g500 -0.2887 0.6066 -0.2682 -1.0655 -0.2106 -0.2887 -0.0100 7 Li :g500 -0.2887 0.6066 -0.2682 -1.0655 -0.2106 0.2887 -0.0100 8 Li :g500 -0.2900 0.5795 -0.3277 -1.1039 0.6080 0.0000 -0.2205 9 F :dxy -0.0005 -0.0025 -0.0008 -0.0047 0.0165 0.0000 0.0100 10 F :dxy -0.0008 0.0033 0.0156 -0.0092 -0.0259 0.0000 -0.0009 11 F :dxy 0.0001 0.0399 0.1270 -0.0232 -0.3752 -0.0000 -0.0851 13 F :fxyz 0.0010 -0.0083 -0.0153 0.0132 0.0206 -0.0000 0.0291 14 F :g500 -0.0002 -0.0015 -0.0030 -0.0012 0.0128 0.0003 0.0048 15 F :g500 -0.0002 -0.0015 -0.0030 -0.0012 0.0128 -0.0003 0.0048 16 F :g500 -0.0002 -0.0018 -0.0026 -0.0020 0.0135 -0.0000 0.0048 Orbital 8 9 10 1 Li :dxy -0.9067 -0.9067 0.1208 2 Li :dxy 9.8569 -0.8602 2.0639 3 Li :dxy -0.9513 0.0757 -0.1864 4 Li :fxyz -0.1978 -1.3220 0.2288 5 Li :fxyz 0.0827 0.4649 -0.1677 6 Li :g500 -1.0808 0.1705 -0.2354 7 Li :g500 -1.0808 0.1705 -0.2354 8 Li :g500 -1.1370 -0.2795 -0.2896 9 F :dxy 0.0055 -0.0070 -0.0421 10 F :dxy 0.0280 0.1905 -0.0020 11 F :dxy 0.1776 1.8934 -0.0486 12 F :fxyz -0.0057 0.0026 -0.0904 13 F :fxyz 0.0102 -0.0068 1.0936 14 F :g500 -0.0026 -0.0360 -0.0271 15 F :g500 -0.0026 -0.0360 -0.0271 16 F :g500 -0.0020 -0.0337 -0.0334 Total CPU time used in SIRIUS : 3.14 seconds Total wall time used in SIRIUS : 1.13 seconds Date and time (Linux) : Wed Jan 22 22:16:37 2020 Host name : cribbar001 NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster MP2 energy : -106.8306660682232945 Iter. 1: Coupled cluster CC2 energy : -106.8305463173622343 Iter. 2: Coupled cluster CC2 energy : -106.8335442981664016 Iter. 3: Coupled cluster CC2 energy : -106.8345012041017412 Iter. 4: Coupled cluster CC2 energy : -106.8344854858779911 Iter. 5: Coupled cluster CC2 energy : -106.8344865320778752 Iter. 6: Coupled cluster CC2 energy : -106.8345734519285060 Iter. 7: Coupled cluster CC2 energy : -106.8345828717957744 Iter. 8: Coupled cluster CC2 energy : -106.8345780593783729 Iter. 9: Coupled cluster CC2 energy : -106.8345778687556162 Iter. 10: Coupled cluster CC2 energy : -106.8345776142298718 Iter. 11: Coupled cluster CC2 energy : -106.8345774227312148 Iter. 12: Coupled cluster CC2 energy : -106.8345774817575915 Iter. 13: Coupled cluster CC2 energy : -106.8345774842137672 CC2 energy converged to within 0.10D-07 is -106.834577484214 Final 2-norm of the CC vector function: 1.43687827D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.4544367606 Total MP2 energy: -106.8306660682 Total CC2 energy: -106.8345774842 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87940 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.170 Start vector guessed from diagonal ... selected element no.171 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1928317365 5.2472184698 2 0.2700590186 7.3486797139 3 0.2994730756 8.1490769198 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.641745747714594 @@ 1 2 -106.564518465635103 @@ 1 3 -106.535104408648166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4617 % Double Excitation Contribution : 7.5383 % ||T1||/||T2|| : 3.5022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.718549 | | 1 1 | 3 4 | 171 | | -0.554214 | | 1 1 | 7 4 | 175 | | -0.194820 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.085182 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.070951 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.059390 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.055604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.192314 Printed all double excitations greater than 0.054912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3525 % Double Excitation Contribution : 7.6475 % ||T1||/||T2|| : 3.4751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.837282 | | 1 1 | 4 4 | 172 | | 0.399201 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.078465 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.074093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.192200 Printed all double excitations greater than 0.055308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3001 % Double Excitation Contribution : 7.6999 % ||T1||/||T2|| : 3.4622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.630619 | | 1 1 | 3 4 | 171 | | 0.635815 | | 1 1 | 6 4 | 174 | | -0.230113 | | 1 1 | 7 4 | 175 | | 0.217121 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.058349 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.070572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.192146 Printed all double excitations greater than 0.055498 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.170 Start vector guessed from diagonal ... selected element no.171 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1896820221 5.1615103803 2 0.2679296770 7.2907373829 3 0.2984108730 8.1201729173 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.644895462142486 @@ 1 2 -106.566647807185021 @@ 1 3 -106.536166611225866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7169 % Double Excitation Contribution (+/-): 0.7562 % / 1.5270 % ||T1||/||T2|| : 6.5421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.723029 | | 1 1 | 3 4 | 171 | | -0.573933 | | 1 1 | 7 4 | 175 | | -0.229780 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | -0.008200 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.009340 | | 1 1 1 1 | 30 1 4 3 | 198 113 | (+) 19616 | -0.006268 | | 1 1 1 1 | 8 3 4 3 | 176 115 | (+) 15515 | 0.006167 | | 1 1 1 1 | 14 3 4 3 | 182 115 | (+) 16586 | -0.007148 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.009479 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.007114 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.010544 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.008021 | | 1 1 1 1 | 1 15 4 3 | 169 127 | (-) 14323 | 0.006179 | | 1 1 1 1 | 1 25 4 3 | 169 137 | (-) 14333 | 0.006527 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.006113 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.007402 | | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.008729 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.011721 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.025803 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.029270 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.015760 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.014904 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.006728 | | 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.008284 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.011260 | | 1 1 1 1 | 33 1 4 4 | 201 169 | (-) 20269 | -0.006097 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | 0.009407 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.016618 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.021315 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.012000 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.011474 | | 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | 0.007019 | | 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | -0.008635 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.006752 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.006636 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.007685 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.009171 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.015995 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.019093 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.013307 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.014628 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.020765 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.024192 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.017354 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.019084 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.015180 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.017217 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.013049 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.014326 | | 2 1 2 1 | 12 1 1 4 | 236 169 | (+) 27899 | -0.010420 | | 2 1 2 1 | 12 1 1 4 | 236 169 | (-) 27899 | -0.011866 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.006425 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.006573 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.007187 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.006624 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.011010 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.014250 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.009186 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.010252 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.015301 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.018797 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.012226 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.013585 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.012108 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.014001 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.009845 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.010895 | | 2 1 2 1 | 12 3 1 4 | 236 171 | (+) 27901 | 0.007624 | | 2 1 2 1 | 12 3 1 4 | 236 171 | (-) 27901 | 0.008803 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.006264 | | 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | 0.006419 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.007685 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.009171 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.015995 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.019093 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.013307 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.014628 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.020765 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.024192 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.017354 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.019084 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.015180 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.017217 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.013049 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.014326 | | 3 1 3 1 | 12 1 1 4 | 267 169 | (+) 35680 | -0.010420 | | 3 1 3 1 | 12 1 1 4 | 267 169 | (-) 35680 | -0.011866 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.006425 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.006573 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.007187 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.006624 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.011010 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.014250 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.009186 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.010252 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.015301 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.018797 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.012226 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.013585 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.012108 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.014001 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.009845 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.010895 | | 3 1 3 1 | 12 3 1 4 | 267 171 | (+) 35682 | 0.007624 | | 3 1 3 1 | 12 3 1 4 | 267 171 | (-) 35682 | 0.008803 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.006264 | | 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | 0.006419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.197704 Printed all double excitations greater than 0.006044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2933 % Double Excitation Contribution (+/-): 0.8508 % / 1.8560 % ||T1||/||T2|| : 5.9954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.840495 | | 1 1 | 4 4 | 172 | | 0.419546 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.035855 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.036816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.197275 Printed all double excitations greater than 0.032904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9536 % Double Excitation Contribution (+/-): 0.9425 % / 2.1038 % ||T1||/||T2|| : 5.6415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.657540 | | 1 1 | 3 4 | 171 | | 0.639027 | | 1 1 | 6 4 | 174 | | -0.232497 | | 1 1 | 7 4 | 175 | | 0.233386 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.047819 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.038949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196930 Printed all double excitations greater than 0.034908 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 Start vector guessed from diagonal ... selected element no.125 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2647502603 7.2042210517 2 0.3335560206 9.0765210323 3 0.3515706416 9.5667238043 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.569827223951464 @@ 2 2 -106.501021463605412 @@ 2 3 -106.483006842658355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4928 % Double Excitation Contribution : 7.5072 % ||T1||/||T2|| : 3.5101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.819350 | | 2 1 | 2 4 | 95 | | -0.457220 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.056189 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.059600 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.073516 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.070832 | | 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | -0.055134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.192346 Printed all double excitations greater than 0.054799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2967 % Double Excitation Contribution : 7.7033 % ||T1||/||T2|| : 3.4614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.466612 | | 2 1 | 2 4 | 95 | | 0.788612 | | 2 1 | 4 4 | 97 | | -0.263835 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.058729 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.069494 | | 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.065623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.192142 Printed all double excitations greater than 0.055510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0990 % Double Excitation Contribution : 6.9010 % ||T1||/||T2|| : 3.6730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | 0.722881 | | 1 2 | 3 1 | 127 | | -0.548468 | | 1 2 | 7 1 | 131 | | -0.198755 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | -0.057452 | | 1 1 2 1 | 39 14 1 4 | 163 182 | 35639 | -0.055399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.192976 Printed all double excitations greater than 0.052540 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 Start vector guessed from diagonal ... selected element no.125 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2638575807 7.1799300057 2 0.3326983785 9.0531834021 3 0.3490950450 9.4993593952 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.570719903494691 @@ 2 2 -106.501879105762129 @@ 2 3 -106.485482439216227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2835 % Double Excitation Contribution (+/-): 0.8175 % / 1.8989 % ||T1||/||T2|| : 5.9844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.832134 | | 2 1 | 2 4 | 95 | | -0.476669 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.037268 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.036021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.197265 Printed all double excitations greater than 0.032963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1492 % Double Excitation Contribution (+/-): 0.8703 % / 1.9805 % ||T1||/||T2|| : 5.8377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.491482 | | 2 1 | 2 4 | 95 | | 0.798656 | | 2 1 | 4 4 | 97 | | -0.278207 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.034236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197129 Printed all double excitations greater than 0.033768 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7094 % Double Excitation Contribution (+/-): 0.6963 % / 1.5943 % ||T1||/||T2|| : 6.5312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | 0.726116 | | 1 2 | 3 1 | 127 | | -0.561670 | | 1 2 | 7 1 | 131 | | -0.219191 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | -0.009186 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | 0.010169 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.009844 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.020205 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.016438 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.026337 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.021067 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | 0.019096 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | 0.015631 | | 2 1 1 1 | 28 15 1 4 | 28 183 | (-) 35700 | 0.011548 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.007503 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008216 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.007782 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.009182 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.016253 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.018994 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.013180 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.014478 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | -0.021163 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | 0.024083 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.016972 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.018428 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | -0.015461 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | 0.017046 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | -0.012751 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | 0.013782 | | 2 1 1 1 | 28 15 2 4 | 59 183 | (+) 35731 | -0.009897 | | 2 1 1 1 | 28 15 2 4 | 59 183 | (-) 35731 | 0.010511 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | -0.006096 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | 0.006469 | | 2 1 1 1 | 2 15 3 4 | 64 183 | (+) 35736 | -0.006741 | | 2 1 1 1 | 2 15 3 4 | 64 183 | (-) 35736 | 0.007240 | | 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | 0.006775 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | -0.007558 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.006493 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.013697 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.011140 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | -0.019005 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.014594 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | -0.014764 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | -0.011531 | | 2 1 1 1 | 12 18 1 4 | 12 186 | (-) 36272 | -0.008264 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.006433 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.010872 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.013773 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.008780 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.009839 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | 0.015209 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | -0.018236 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.011566 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.012704 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | 0.012055 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | -0.013569 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | 0.009368 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | -0.010209 | | 2 1 1 1 | 12 18 2 4 | 43 186 | (+) 36303 | 0.007021 | | 2 1 1 1 | 12 18 2 4 | 43 186 | (-) 36303 | -0.007538 | | 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.009116 | | 2 1 1 1 | 21 22 1 4 | 21 190 | (+) 37065 | -0.006983 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.006069 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.021324 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.013241 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.023748 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.016751 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | 0.008545 | | 2 1 1 1 | 4 33 4 4 | 97 201 | (+) 39297 | -0.006359 | | 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | -0.013233 | | 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | 0.009836 | | 2 1 1 1 | 24 51 2 4 | 55 219 | (+) 42783 | 0.007188 | | 2 1 1 1 | 26 51 2 4 | 57 219 | (+) 42785 | -0.006066 | | 2 1 1 1 | 8 54 2 4 | 39 222 | (+) 43355 | -0.009062 | | 2 1 1 1 | 10 54 2 4 | 41 222 | (+) 43357 | 0.006727 | | 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | -0.019281 | | 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | 0.008045 | | 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | 0.021947 | | 1 1 2 1 | 38 14 1 4 | 162 182 | (-) 35638 | 0.006167 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.026905 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.025657 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | -0.006061 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.014116 | | 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | 0.012500 | | 1 1 2 1 | 17 17 1 4 | 141 185 | (+) 36205 | 0.007640 | | 1 1 2 1 | 17 17 1 4 | 141 185 | (-) 36205 | 0.013015 | | 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | -0.015650 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.019116 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.018392 | | 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | 0.010545 | | 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | -0.009401 | | 1 1 2 1 | 44 17 1 4 | 168 185 | (-) 36232 | 0.006951 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | -0.007753 | | 4 1 3 1 | 2 14 1 4 | 182 182 | (-) 35658 | 0.007296 | | 4 1 3 1 | 4 14 1 4 | 184 182 | (-) 35660 | -0.009393 | | 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | 0.011859 | | 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | -0.008924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.197696 Printed all double excitations greater than 0.006054 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 Start vector guessed from diagonal ... selected element no.141 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2647502603 7.2042210517 2 0.3335560206 9.0765210323 3 0.3515706416 9.5667238043 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.569827223951449 @@ 3 2 -106.501021463605440 @@ 3 3 -106.483006842658398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4928 % Double Excitation Contribution : 7.5072 % ||T1||/||T2|| : 3.5101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.819350 | | 3 1 | 2 4 | 95 | | -0.457220 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.056189 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.059600 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.073516 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.070832 | | 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | -0.055134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.192346 Printed all double excitations greater than 0.054799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2967 % Double Excitation Contribution : 7.7033 % ||T1||/||T2|| : 3.4614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.466612 | | 3 1 | 2 4 | 95 | | 0.788612 | | 3 1 | 4 4 | 97 | | -0.263835 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.058729 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.069494 | | 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.065623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.192142 Printed all double excitations greater than 0.055510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0990 % Double Excitation Contribution : 6.9010 % ||T1||/||T2|| : 3.6730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | 0.722881 | | 1 3 | 3 1 | 143 | | -0.548468 | | 1 3 | 7 1 | 147 | | -0.198755 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 38 2 4 | 35 206 | 40215 | -0.055399 | | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | -0.057452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.192976 Printed all double excitations greater than 0.052540 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 Start vector guessed from diagonal ... selected element no.141 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2638575807 7.1799300057 2 0.3326983785 9.0531834021 3 0.3490950450 9.4993593952 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.570719903494691 @@ 3 2 -106.501879105762143 @@ 3 3 -106.485482439216270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2835 % Double Excitation Contribution (+/-): 0.8175 % / 1.8989 % ||T1||/||T2|| : 5.9844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.832134 | | 3 1 | 2 4 | 95 | | -0.476669 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.037268 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.036021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.197265 Printed all double excitations greater than 0.032963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1492 % Double Excitation Contribution (+/-): 0.8703 % / 1.9805 % ||T1||/||T2|| : 5.8377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.491482 | | 3 1 | 2 4 | 95 | | 0.798656 | | 3 1 | 4 4 | 97 | | -0.278207 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.034236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197129 Printed all double excitations greater than 0.033768 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7094 % Double Excitation Contribution (+/-): 0.6963 % / 1.5943 % ||T1||/||T2|| : 6.5312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | 0.726116 | | 1 3 | 3 1 | 143 | | -0.561670 | | 1 3 | 7 1 | 147 | | -0.219191 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | -0.019281 | | 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | 0.008045 | | 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | 0.021947 | | 3 1 1 1 | 3 38 2 4 | 34 206 | (-) 40214 | 0.006167 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.026905 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.025657 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | -0.006061 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.014116 | | 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | 0.012500 | | 3 1 1 1 | 23 38 2 4 | 54 206 | (-) 40234 | 0.007296 | | 3 1 1 1 | 25 38 2 4 | 56 206 | (-) 40236 | -0.009393 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.009182 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.018994 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.014478 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | 0.024083 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.018428 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | 0.017046 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | 0.013782 | | 3 1 1 1 | 3 38 4 4 | 96 206 | (-) 40276 | 0.010511 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | 0.006469 | | 3 1 1 1 | 8 38 4 4 | 101 206 | (-) 40281 | 0.007240 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.009844 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.020205 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.016438 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.026337 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.021067 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | 0.019096 | | 3 1 1 1 | 13 41 1 4 | 13 209 | (+) 40781 | 0.007640 | | 3 1 1 1 | 13 41 1 4 | 13 209 | (-) 40781 | 0.013015 | | 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | -0.015650 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.019116 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.018392 | | 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | 0.010545 | | 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | -0.009401 | | 3 1 1 1 | 9 41 2 4 | 40 209 | (-) 40808 | 0.006951 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.006433 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.013773 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.009839 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | -0.018236 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.012704 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | -0.013569 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | -0.010209 | | 3 1 1 1 | 18 41 3 4 | 80 209 | (-) 40848 | -0.007538 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.006493 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.013697 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.011140 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | -0.019005 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.014594 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | -0.014764 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | -0.011531 | | 3 1 1 1 | 18 41 4 4 | 111 209 | (-) 40879 | -0.008264 | | 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.009116 | | 3 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | -0.006983 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | -0.007753 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | 0.015631 | | 4 1 2 1 | 3 38 1 4 | 127 206 | (-) 40307 | 0.011548 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.007503 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008216 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.023748 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.016751 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | -0.009186 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | 0.010169 | | 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | 0.006775 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | -0.007558 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.006069 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.021324 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.013241 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | 0.008545 | | 1 1 3 1 | 25 56 1 4 | 165 224 | (+) 43873 | -0.006359 | | 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | 0.011859 | | 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | -0.008924 | | 3 2 1 2 | 30 18 4 1 | 123 242 | (+) 47359 | 0.007188 | | 3 2 1 2 | 14 21 4 1 | 107 245 | (+) 47931 | -0.009062 | | 3 2 1 2 | 16 21 4 1 | 109 245 | (+) 47933 | 0.006727 | | 4 2 2 2 | 1 18 1 1 | 125 242 | (+) 47361 | -0.006066 | | 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | -0.013233 | | 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | 0.009836 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.016253 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.010872 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | 0.021163 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | -0.015209 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.016972 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.011566 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | 0.015461 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | -0.012055 | | 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | 0.006096 | | 3 1 2 2 | 19 50 1 1 | 83 174 | (+) 77937 | 0.006741 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.007782 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.013180 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.008780 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | 0.012751 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | -0.009368 | | 2 1 3 2 | 16 42 1 1 | 111 166 | (+) 76957 | 0.009897 | | 2 1 3 2 | 18 42 1 1 | 113 166 | (+) 76959 | -0.007021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.197696 Printed all double excitations greater than 0.006054 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 96 Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3672404417 9.9931207577 2 0.4210196217 11.4565266873 3 0.4223228643 11.4919897199 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.467337042470660 @@ 4 2 -106.413557862464927 @@ 4 3 -106.412254619957395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5273 % Double Excitation Contribution : 7.4727 % ||T1||/||T2|| : 3.5188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.949439 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | 0.060887 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.065637 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.081262 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.079474 | | 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | -0.062365 | | 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | -0.062365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.192382 Printed all double excitations greater than 0.054672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9610 % Double Excitation Contribution : 7.0390 % ||T1||/||T2|| : 3.6341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.581221 | | 2 3 | 2 1 | 97 | | -0.321804 | | 3 2 | 1 1 | 65 | | 0.581221 | | 3 2 | 2 1 | 66 | | -0.321804 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.015180 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.016709 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.019193 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036534 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.029679 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.044095 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.037029 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.029841 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.025860 | | 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | -0.019643 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.011794 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013655 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.017204 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.032484 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.026348 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.038758 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.032816 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.025966 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022814 | | 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | -0.017957 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.012056 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.011540 | | 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | 0.010646 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.011125 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.019432 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.014081 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.023482 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.017577 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.016425 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.013197 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.013480 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.045656 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.043466 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.012157 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.022932 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.020381 | | 4 1 1 1 | 6 50 2 4 | 22 218 | 65780 | -0.010630 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | 0.015550 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.017204 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.032484 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.026348 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.038758 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.032816 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.025966 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022814 | | 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.017957 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.016987 | | 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | 0.019054 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.022180 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.021045 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.011540 | | 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | 0.010646 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.013197 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.034370 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.016045 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.036843 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.013480 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.045656 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.043466 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.012157 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.022932 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.017842 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.012464 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.021321 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.015503 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.014636 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.011706 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.015180 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.016709 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.012056 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.019193 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.036534 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.029679 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.044095 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.037029 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.029841 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.025860 | | 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.019643 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.017842 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.012464 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.021321 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.015503 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.014636 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.020381 | | 2 1 3 1 | 7 35 1 3 | 102 147 | 56914 | -0.010630 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.015550 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.016987 | | 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | 0.019054 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.022180 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.021045 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.034370 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.016045 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.036843 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.011794 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013655 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.011706 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.011125 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.019432 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.014081 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.023482 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.017577 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.016425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.192833 Printed all double excitations greater than 0.010612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0820 % Double Excitation Contribution : 6.9180 % ||T1||/||T2|| : 3.6681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | -0.584755 | | 2 3 | 2 1 | 97 | | 0.317635 | | 3 2 | 1 1 | 65 | | 0.584755 | | 3 2 | 2 1 | 66 | | -0.317635 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.015282 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.016821 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.017057 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.035671 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.029539 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.044120 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.037227 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.029986 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.026017 | | 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | -0.019765 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.011867 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013741 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.017057 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.032414 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.026405 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.038951 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.033078 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.026225 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.023029 | | 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | -0.018132 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.012165 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.011387 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.016919 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.013163 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.022609 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.017202 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.016107 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.012984 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.013592 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.046007 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.043779 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.012246 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.023091 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.020518 | | 4 1 1 1 | 6 50 2 4 | 22 218 | 65780 | 0.010699 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.015652 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.017057 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.032414 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.026405 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038951 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.033078 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.026225 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.023029 | | 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | 0.018132 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | 0.016794 | | 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.018845 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.021908 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.020768 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.011387 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.012984 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.034642 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.016174 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.037130 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.013592 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.046007 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.043779 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.012246 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.023091 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.016919 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.012136 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.020733 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.015371 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.014595 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.011650 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.015282 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.016821 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.012165 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.017057 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.035671 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.029539 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.044120 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.037227 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.029986 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.026017 | | 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | 0.019765 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.016919 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.012136 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.020733 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.015371 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.014595 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.020518 | | 2 1 3 1 | 7 35 1 3 | 102 147 | 56914 | -0.010699 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.015652 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.016794 | | 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | 0.018845 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.021908 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.020768 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.034642 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.016174 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.037130 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.011867 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013741 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.011650 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.016919 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.013163 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.022609 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.017202 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.016107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.192958 Printed all double excitations greater than 0.010521 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 96 Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3676077058 10.0031145210 2 0.4192201354 11.4075601720 3 0.4221212273 11.4865029002 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.466969778415262 @@ 4 2 -106.415357348848929 @@ 4 3 -106.412456256878627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1802 % Double Excitation Contribution (+/-): 0.8782 % / 1.9416 % ||T1||/||T2|| : 5.8706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.973226 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.041719 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.040827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.197160 Printed all double excitations greater than 0.033584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3787 % Double Excitation Contribution (+/-): 0.8841 % / 1.7371 % ||T1||/||T2|| : 6.0950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.583634 | | 2 3 | 2 1 | 97 | | -0.340032 | | 3 2 | 1 1 | 65 | | 0.583634 | | 3 2 | 2 1 | 66 | | -0.340032 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.007603 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | -0.006964 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.008371 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008328 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017550 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.014592 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.021891 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018519 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.014966 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012978 | | 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | 0.009863 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006856 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.007333 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.010935 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015524 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.011022 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.012925 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.017085 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.019220 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015258 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.016409 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.012106 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.013024 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.010796 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011450 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | -0.008659 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | 0.009018 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.008622 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.006928 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.011832 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.009217 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.008633 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.006976 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.006604 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.006728 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.021005 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.022841 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.020249 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.021758 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.010707 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011484 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.009566 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.010211 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | 0.007475 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | -0.007791 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.007333 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015524 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.012925 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.019220 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.016409 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.013024 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011450 | | 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.009018 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.007294 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.008902 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | 0.008479 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | -0.009985 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.010633 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.011651 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.010306 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.011064 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.006976 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.015348 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.017187 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.007279 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.008017 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.016593 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.018432 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.006604 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.006728 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.021005 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.022841 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.020249 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.021758 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.010707 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.011484 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.007777 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008247 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.010687 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.007614 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.008119 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.007226 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.007690 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.007603 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | -0.006964 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.008371 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008328 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017550 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.014592 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.021891 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.018519 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.014966 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012978 | | 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.009863 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.010935 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.007777 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.010687 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.008119 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.007690 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.009566 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.010211 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | 0.007475 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.007791 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.007294 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.008902 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | 0.008479 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | -0.009985 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.010633 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.011651 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.010306 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.011064 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.015348 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.017187 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | -0.007279 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.008017 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | -0.016593 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.018432 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006856 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.008622 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.006928 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.011832 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.009217 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.008633 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.011022 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.017085 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008247 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.015258 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.007614 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.012106 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.007226 | | 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | 0.008659 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.010796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.197361 Printed all double excitations greater than 0.006476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2717 % Double Excitation Contribution (+/-): 0.9173 % / 1.8110 % ||T1||/||T2|| : 5.9710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | -0.596930 | | 2 3 | 2 1 | 97 | | 0.325716 | | 3 2 | 1 1 | 65 | | 0.596930 | | 3 2 | 2 1 | 66 | | -0.325716 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (+) 56840 | 0.006614 | | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.007799 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | -0.007140 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.008584 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009726 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018623 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.015186 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.022621 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.019046 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.015376 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013317 | | 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | 0.010120 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.007029 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.007680 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011572 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016119 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.011564 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.013360 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.017830 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.019771 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015876 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.016832 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.012531 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.013311 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.011149 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011712 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | -0.008960 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | 0.009220 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.009472 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.007039 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.011716 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.008929 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.008384 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.006726 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.006791 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.006934 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.021606 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.023474 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.020790 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.022340 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.010984 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.011783 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.009808 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.010471 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | -0.007663 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.007988 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.007680 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016119 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.013360 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.019771 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.016832 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.013311 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011712 | | 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | -0.009220 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | 0.007027 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | -0.008606 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | -0.008207 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | 0.009657 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.010272 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.011229 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.009915 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.010646 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.006726 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.015804 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.017677 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.007499 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.008252 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.017084 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.018946 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.006791 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.006934 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.021606 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.023474 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.020790 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.022340 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.010984 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.011783 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.007871 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008350 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.010499 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.007570 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.007770 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.007240 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.007352 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (+) 65706 | -0.006614 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.007799 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | 0.007140 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.008584 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.009726 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018623 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.015186 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.022621 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.019046 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.015376 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013317 | | 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | -0.010120 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.011572 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.007871 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010499 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.007770 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007352 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.009808 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.010471 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | 0.007663 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.007988 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.007027 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.008606 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | 0.008207 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | -0.009657 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.010272 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.011229 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.009915 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.010646 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.015804 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.017677 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.007499 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.008252 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.017084 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.018946 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.007029 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.009472 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.007039 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011716 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.008929 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008384 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.011564 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.017830 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008350 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.015876 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.007570 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.012531 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007240 | | 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | -0.008960 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.011149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197253 Printed all double excitations greater than 0.006607 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster RSTAR energy : -106.8345774842137672 Iter. 1: Coupled cluster CCSD energy : -106.8278127353722908 Iter. 2: Coupled cluster CCSD energy : -106.8310535990632246 Iter. 3: Coupled cluster CCSD energy : -106.8328776595551375 Iter. 4: Coupled cluster CCSD energy : -106.8327089236340015 Iter. 5: Coupled cluster CCSD energy : -106.8325760131697137 Iter. 6: Coupled cluster CCSD energy : -106.8325553084069668 Iter. 7: Coupled cluster CCSD energy : -106.8325488667259009 Iter. 8: Coupled cluster CCSD energy : -106.8325496693551315 Iter. 9: Coupled cluster CCSD energy : -106.8325521681244368 Iter. 10: Coupled cluster CCSD energy : -106.8325521102320721 Iter. 11: Coupled cluster CCSD energy : -106.8325523176446694 Iter. 12: Coupled cluster CCSD energy : -106.8325524802500439 Iter. 13: Coupled cluster CCSD energy : -106.8325524743705301 CCSD energy converged to within 0.10D-07 is -106.832552474371 Final 2-norm of the CC vector function: 1.51235779D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.4544367606 Total RSTAR energy: -106.8345774842 Total CCSD energy: -106.8325524744 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87940 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2256265239 6.1396100290 2 0.3070255665 8.3545906513 3 0.3420991982 9.3089927211 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.606925950499615 @@ 1 2 -106.525526907906297 @@ 1 3 -106.490453276136790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4472 % Double Excitation Contribution : 4.5528 % ||T1||/||T2|| : 4.5787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.698376 | | 1 1 | 3 4 | 171 | | -0.574557 | | 1 1 | 6 4 | 174 | | 0.201557 | | 1 1 | 7 4 | 175 | | -0.222368 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.045435 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.045761 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.045636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.195394 Printed all double excitations greater than 0.042674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5308 % Double Excitation Contribution : 4.4692 % ||T1||/||T2|| : 4.6234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.813802 | | 1 1 | 4 4 | 172 | | 0.443762 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.048140 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.055695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.195480 Printed all double excitations greater than 0.042281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7091 % Double Excitation Contribution : 4.2909 % ||T1||/||T2|| : 4.7228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.677524 | | 1 1 | 3 4 | 171 | | 0.593725 | | 1 1 | 6 4 | 174 | | -0.250205 | | 1 1 | 7 4 | 175 | | 0.234432 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.045147 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.041520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.195662 Printed all double excitations greater than 0.041429 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2152300503 5.8567075917 2 0.3016822066 8.2091904330 3 0.3405349997 9.2664287128 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.617322424089281 @@ 1 2 -106.530870267774645 @@ 1 3 -106.492017474704710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5988 % Double Excitation Contribution (+/-): 0.3901 % / 1.0111 % ||T1||/||T2|| : 8.3885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.686786 | | 1 1 | 3 4 | 171 | | -0.591884 | | 1 1 | 7 4 | 175 | | -0.269928 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | -0.005672 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.006607 | | 1 1 1 1 | 30 1 4 3 | 198 113 | (+) 19616 | -0.005067 | | 1 1 1 1 | 8 3 4 3 | 176 115 | (+) 15515 | 0.004779 | | 1 1 1 1 | 14 3 4 3 | 182 115 | (+) 16586 | -0.005625 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.007500 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.006306 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.008615 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.007304 | | 1 1 1 1 | 1 15 4 3 | 169 127 | (-) 14323 | 0.005054 | | 1 1 1 1 | 1 23 4 3 | 169 135 | (-) 14331 | 0.004984 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.004847 | | 1 1 1 1 | 1 25 4 3 | 169 137 | (-) 14333 | 0.005445 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.005239 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.007720 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.014814 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.021207 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.005596 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.012784 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.012260 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.006187 | | 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.006924 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.010074 | | 1 1 1 1 | 33 1 4 4 | 201 169 | (-) 20269 | -0.005136 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | 0.007159 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.011049 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.017473 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.010755 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.010458 | | 1 1 1 1 | 24 3 4 4 | 192 171 | (-) 18507 | 0.004955 | | 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | 0.006377 | | 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | -0.008511 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.006137 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.005378 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.006724 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.005285 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.008980 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.011608 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.007775 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.009400 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.012688 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.016232 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.011316 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.013940 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.010171 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.012958 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.009151 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.011484 | | 2 1 2 1 | 12 1 1 4 | 236 169 | (+) 27899 | -0.007388 | | 2 1 2 1 | 12 1 1 4 | 236 169 | (-) 27899 | -0.009708 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.005327 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.005831 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | -0.005116 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.007216 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.010088 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.006195 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.007757 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.010678 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.014397 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.008998 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.011432 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.009137 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.011867 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.007684 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.009838 | | 2 1 2 1 | 12 3 1 4 | 236 171 | (+) 27901 | 0.005969 | | 2 1 2 1 | 12 3 1 4 | 236 171 | (-) 27901 | 0.008089 | | 2 1 2 1 | 17 3 1 4 | 241 171 | (-) 29091 | 0.004876 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.005065 | | 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | 0.006568 | | 2 1 2 1 | 8 7 1 4 | 232 175 | (-) 26971 | 0.005639 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.005285 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.008980 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.011608 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.007775 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.009400 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.012688 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.016232 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.011316 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.013940 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.010171 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.012958 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.009151 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.011484 | | 3 1 3 1 | 12 1 1 4 | 267 169 | (+) 35680 | -0.007388 | | 3 1 3 1 | 12 1 1 4 | 267 169 | (-) 35680 | -0.009708 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.005327 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.005831 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | -0.005116 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.007216 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.010088 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.006195 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.007757 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.010678 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.014397 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.008998 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.011432 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.009137 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.011867 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.007684 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.009838 | | 3 1 3 1 | 12 3 1 4 | 267 171 | (+) 35682 | 0.005969 | | 3 1 3 1 | 12 3 1 4 | 267 171 | (-) 35682 | 0.008089 | | 3 1 3 1 | 17 3 1 4 | 272 171 | (-) 37027 | 0.004876 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.005065 | | 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | 0.006568 | | 3 1 3 1 | 8 7 1 4 | 263 175 | (-) 34628 | 0.005639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.198594 Printed all double excitations greater than 0.004735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5290 % Double Excitation Contribution (+/-): 0.4021 % / 1.0689 % ||T1||/||T2|| : 8.1841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.790337 | | 1 1 | 4 4 | 172 | | 0.462714 | | 1 1 | 6 4 | 174 | | 0.238792 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.026031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.198524 Printed all double excitations greater than 0.024257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4667 % Double Excitation Contribution (+/-): 0.4164 % / 1.1169 % ||T1||/||T2|| : 8.0136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.706604 | | 1 1 | 3 4 | 171 | | 0.578585 | | 1 1 | 6 4 | 174 | | -0.245739 | | 1 1 | 7 4 | 175 | | 0.249855 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | -0.005934 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.006803 | | 1 1 1 1 | 30 1 4 3 | 198 113 | (+) 19616 | -0.005198 | | 1 1 1 1 | 14 3 4 3 | 182 115 | (+) 16586 | 0.005499 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.008182 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | -0.006334 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.009247 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.007264 | | 1 1 1 1 | 1 15 4 3 | 169 127 | (-) 14323 | 0.005087 | | 1 1 1 1 | 1 23 4 3 | 169 135 | (-) 14331 | 0.005308 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.005379 | | 1 1 1 1 | 1 25 4 3 | 169 137 | (-) 14333 | 0.005542 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.005773 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.006260 | | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.022401 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.005837 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024029 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.024208 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.007211 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.013944 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.012987 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.007225 | | 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.006425 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.010760 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.009247 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.011218 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.018177 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.005212 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.010829 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.010292 | | 1 1 1 1 | 24 3 4 4 | 192 171 | (-) 18507 | -0.005511 | | 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | -0.005571 | | 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | 0.008594 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.008223 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.007696 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | -0.007019 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.005501 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.010393 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.011643 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.009211 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.010407 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.013841 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.015647 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.013323 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.015569 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.009772 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.011743 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.009894 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.011902 | | 2 1 2 1 | 12 1 1 4 | 236 169 | (+) 27899 | -0.008448 | | 2 1 2 1 | 12 1 1 4 | 236 169 | (-) 27899 | -0.010529 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.005252 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.005191 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.006281 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | -0.005234 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.007724 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.009603 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.006676 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.008111 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.010164 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.013316 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.009822 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.012062 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.007971 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.010514 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.007694 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.009734 | | 2 1 2 1 | 12 3 1 4 | 236 171 | (+) 27901 | -0.006351 | | 2 1 2 1 | 12 3 1 4 | 236 171 | (-) 27901 | -0.008337 | | 2 1 2 1 | 17 3 1 4 | 241 171 | (-) 29091 | -0.005030 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.005882 | | 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | -0.006024 | | 2 1 2 1 | 8 7 1 4 | 232 175 | (-) 26971 | -0.004986 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.005501 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.010393 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.011643 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.009211 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.010407 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.013841 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.015647 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.013323 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.015569 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.009772 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.011743 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.009894 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.011902 | | 3 1 3 1 | 12 1 1 4 | 267 169 | (+) 35680 | -0.008448 | | 3 1 3 1 | 12 1 1 4 | 267 169 | (-) 35680 | -0.010529 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.005252 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.005191 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.006281 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | -0.005234 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.007724 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.009603 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.006676 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.008111 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.010164 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.013316 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.009822 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.012062 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.007971 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.010514 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.007694 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.009734 | | 3 1 3 1 | 12 3 1 4 | 267 171 | (+) 35682 | -0.006351 | | 3 1 3 1 | 12 3 1 4 | 267 171 | (-) 35682 | -0.008337 | | 3 1 3 1 | 17 3 1 4 | 272 171 | (-) 37027 | -0.005030 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.005882 | | 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | -0.006024 | | 3 1 3 1 | 8 7 1 4 | 263 175 | (-) 34628 | -0.004986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198461 Printed all double excitations greater than 0.004953 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2991605251 8.1405719888 2 0.3716011343 10.1117812389 3 0.3779127231 10.2835283068 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.533391949274318 @@ 2 2 -106.460951340048069 @@ 2 3 -106.454639751246233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6356 % Double Excitation Contribution : 4.3644 % ||T1||/||T2|| : 4.6811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.774623 | | 2 1 | 2 4 | 95 | | -0.526608 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.043164 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.050886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.195587 Printed all double excitations greater than 0.041782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6680 % Double Excitation Contribution : 4.3320 % ||T1||/||T2|| : 4.6994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.544362 | | 2 1 | 2 4 | 95 | | 0.702478 | | 2 1 | 4 4 | 97 | | -0.285097 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.045214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.195620 Printed all double excitations greater than 0.041627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5265 % Double Excitation Contribution : 4.4735 % ||T1||/||T2|| : 4.6210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | 0.673464 | | 1 2 | 3 1 | 127 | | -0.548487 | | 1 2 | 7 1 | 131 | | -0.222932 | | 2 1 | 2 4 | 95 | | 0.222256 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.009250 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.010493 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.011261 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.013525 | | 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.014588 | | 2 1 1 1 | 31 27 2 3 | 62 139 | 27110 | 0.009445 | | 2 1 1 1 | 2 27 3 3 | 64 139 | 27112 | -0.011531 | | 2 1 1 1 | 5 27 3 3 | 67 139 | 27115 | -0.008978 | | 2 1 1 1 | 6 27 3 3 | 68 139 | 27116 | -0.008500 | | 2 1 1 1 | 2 27 4 3 | 95 139 | 27143 | -0.009941 | | 2 1 1 1 | 5 27 4 3 | 98 139 | 27146 | -0.009041 | | 2 1 1 1 | 30 48 4 3 | 123 160 | 31287 | 0.008712 | | 2 1 1 1 | 15 14 4 4 | 108 182 | 35584 | 0.014367 | | 2 1 1 1 | 21 14 4 4 | 114 182 | 35590 | -0.016281 | | 2 1 1 1 | 30 14 4 4 | 123 182 | 35599 | -0.008678 | | 2 1 1 1 | 31 14 4 4 | 124 182 | 35600 | -0.009538 | | 2 1 1 1 | 17 15 1 4 | 17 183 | 35689 | -0.013017 | | 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | 0.029517 | | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.022817 | | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | -0.041136 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.033403 | | 2 1 1 1 | 24 15 1 4 | 24 183 | 35696 | -0.033149 | | 2 1 1 1 | 26 15 1 4 | 26 183 | 35698 | -0.028071 | | 2 1 1 1 | 28 15 1 4 | 28 183 | 35700 | -0.020768 | | 2 1 1 1 | 31 15 1 4 | 31 183 | 35703 | -0.013739 | | 2 1 1 1 | 1 15 2 4 | 32 183 | 35704 | 0.008588 | | 2 1 1 1 | 2 15 2 4 | 33 183 | 35705 | -0.015102 | | 2 1 1 1 | 17 15 2 4 | 48 183 | 35720 | -0.010238 | | 2 1 1 1 | 18 15 2 4 | 49 183 | 35721 | 0.022454 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.018004 | | 2 1 1 1 | 20 15 2 4 | 51 183 | 35723 | -0.031701 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.026014 | | 2 1 1 1 | 24 15 2 4 | 55 183 | 35727 | -0.025495 | | 2 1 1 1 | 26 15 2 4 | 57 183 | 35729 | -0.021541 | | 2 1 1 1 | 28 15 2 4 | 59 183 | 35731 | -0.016333 | | 2 1 1 1 | 31 15 2 4 | 62 183 | 35734 | -0.010505 | | 2 1 1 1 | 2 15 3 4 | 64 183 | 35736 | -0.011492 | | 2 1 1 1 | 30 17 3 4 | 92 185 | 36156 | -0.011569 | | 2 1 1 1 | 5 17 4 4 | 98 185 | 36162 | 0.013152 | | 2 1 1 1 | 1 18 1 4 | 1 186 | 36261 | 0.010826 | | 2 1 1 1 | 2 18 1 4 | 2 186 | 36262 | -0.025265 | | 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | 0.018215 | | 2 1 1 1 | 4 18 1 4 | 4 186 | 36264 | 0.035230 | | 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | 0.026385 | | 2 1 1 1 | 8 18 1 4 | 8 186 | 36268 | 0.028779 | | 2 1 1 1 | 10 18 1 4 | 10 186 | 36270 | 0.022948 | | 2 1 1 1 | 12 18 1 4 | 12 186 | 36272 | 0.016515 | | 2 1 1 1 | 15 18 1 4 | 15 186 | 36275 | 0.011395 | | 2 1 1 1 | 17 18 1 4 | 17 186 | 36277 | 0.011955 | | 2 1 1 1 | 2 18 2 4 | 33 186 | 36293 | -0.018248 | | 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | 0.013924 | | 2 1 1 1 | 4 18 2 4 | 35 186 | 36295 | 0.026391 | | 2 1 1 1 | 7 18 2 4 | 38 186 | 36298 | 0.019964 | | 2 1 1 1 | 8 18 2 4 | 39 186 | 36299 | 0.022024 | | 2 1 1 1 | 10 18 2 4 | 41 186 | 36301 | 0.017371 | | 2 1 1 1 | 12 18 2 4 | 43 186 | 36303 | 0.012697 | | 2 1 1 1 | 15 18 2 4 | 46 186 | 36306 | 0.008774 | | 2 1 1 1 | 17 18 2 4 | 48 186 | 36308 | 0.008973 | | 2 1 1 1 | 14 22 3 4 | 76 190 | 37120 | 0.008758 | | 2 1 1 1 | 16 22 3 4 | 78 190 | 37122 | -0.012941 | | 2 1 1 1 | 20 22 3 4 | 82 190 | 37126 | -0.011271 | | 2 1 1 1 | 16 22 4 4 | 109 190 | 37153 | -0.009179 | | 2 1 1 1 | 20 22 4 4 | 113 190 | 37157 | -0.008601 | | 2 1 1 1 | 16 23 4 4 | 109 191 | 37349 | -0.010177 | | 2 1 1 1 | 18 23 4 4 | 111 191 | 37351 | 0.011281 | | 2 1 1 1 | 22 23 4 4 | 115 191 | 37355 | 0.011241 | | 2 1 1 1 | 28 23 4 4 | 121 191 | 37361 | 0.010002 | | 2 1 1 1 | 3 24 1 4 | 3 192 | 37439 | 0.010359 | | 2 1 1 1 | 7 24 1 4 | 7 192 | 37443 | 0.009154 | | 2 1 1 1 | 11 55 3 4 | 73 223 | 43585 | -0.011928 | | 2 1 1 1 | 13 55 3 4 | 75 223 | 43587 | 0.009729 | | 1 1 2 1 | 1 14 1 4 | 125 182 | 35601 | -0.009088 | | 1 1 2 1 | 6 14 1 4 | 130 182 | 35606 | 0.008514 | | 1 1 2 1 | 33 14 1 4 | 157 182 | 35633 | 0.021049 | | 1 1 2 1 | 34 14 1 4 | 158 182 | 35634 | -0.009089 | | 1 1 2 1 | 35 14 1 4 | 159 182 | 35635 | -0.024723 | | 1 1 2 1 | 39 14 1 4 | 163 182 | 35639 | -0.032027 | | 1 1 2 1 | 45 14 1 4 | 169 182 | 35645 | -0.033976 | | 1 1 2 1 | 48 14 1 4 | 172 182 | 35648 | 0.008926 | | 1 1 2 1 | 50 14 1 4 | 174 182 | 35650 | 0.020277 | | 1 1 2 1 | 53 14 1 4 | 177 182 | 35653 | -0.018378 | | 1 1 2 1 | 17 17 1 4 | 141 185 | 36205 | -0.018090 | | 1 1 2 1 | 19 17 1 4 | 143 185 | 36207 | 0.021352 | | 1 1 2 1 | 23 17 1 4 | 147 185 | 36211 | 0.026061 | | 1 1 2 1 | 29 17 1 4 | 153 185 | 36217 | 0.026702 | | 1 1 2 1 | 34 17 1 4 | 158 185 | 36222 | -0.016271 | | 1 1 2 1 | 37 17 1 4 | 161 185 | 36225 | 0.014936 | | 1 1 2 1 | 42 17 1 4 | 166 185 | 36230 | 0.010103 | | 1 1 2 1 | 44 17 1 4 | 168 185 | 36232 | -0.011265 | | 1 1 2 1 | 42 23 1 4 | 166 191 | 37406 | -0.011774 | | 1 1 2 1 | 44 23 1 4 | 168 191 | 37408 | 0.015639 | | 1 1 2 1 | 47 23 1 4 | 171 191 | 37411 | 0.010262 | | 1 1 2 1 | 48 23 1 4 | 172 191 | 37412 | 0.012666 | | 1 1 2 1 | 50 23 1 4 | 174 191 | 37414 | 0.009124 | | 1 1 2 1 | 28 26 1 4 | 152 194 | 37980 | -0.010034 | | 1 1 2 1 | 32 26 1 4 | 156 194 | 37984 | -0.008646 | | 4 1 3 1 | 2 14 1 4 | 182 182 | 35658 | -0.011229 | | 4 1 3 1 | 4 14 1 4 | 184 182 | 35660 | 0.014263 | | 4 1 3 1 | 9 14 1 4 | 189 182 | 35665 | -0.009551 | | 1 3 2 3 | 53 20 1 1 | 177 275 | 53881 | 0.011928 | | 1 3 2 3 | 55 20 1 1 | 179 275 | 53883 | -0.009729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.195475 Printed all double excitations greater than 0.008460 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2969560512 8.0805852014 2 0.3699789125 10.0676383386 3 0.3723183554 10.1312978174 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.535596423215694 @@ 2 2 -106.462573561832826 @@ 2 3 -106.460234118965204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5350 % Double Excitation Contribution (+/-): 0.3798 % / 1.0852 % ||T1||/||T2|| : 8.2011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.770528 | | 2 1 | 2 4 | 95 | | -0.546231 | | 2 1 | 4 4 | 97 | | 0.214023 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.025331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198530 Printed all double excitations greater than 0.024208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5149 % Double Excitation Contribution (+/-): 0.3864 % / 1.0987 % ||T1||/||T2|| : 8.1447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | -0.340541 | | 1 2 | 3 1 | 127 | | 0.288540 | | 2 1 | 1 4 | 94 | | 0.511588 | | 2 1 | 2 4 | 95 | | 0.627601 | | 2 1 | 4 4 | 97 | | -0.269319 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.005853 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.004966 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.006648 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.007625 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.009061 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.004966 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.014321 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.017286 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.007193 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.008331 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.006677 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.007665 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.009339 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.011163 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.009805 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.011517 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.006600 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.008361 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.007143 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.008722 | | 2 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.006173 | | 2 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.007757 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.010689 | | 2 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | 0.005474 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.012214 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.017527 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.020305 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.005533 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.011897 | | 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.011273 | | 2 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.005886 | | 2 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.005999 | | 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.009294 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.006163 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.009347 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.008668 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.008918 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.008472 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.014180 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.011032 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.012909 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.008497 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.011259 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.008442 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010361 | | 2 1 1 1 | 10 27 3 3 | 72 139 | (+) 27120 | -0.007148 | | 2 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.008921 | | 2 1 1 1 | 15 27 3 3 | 77 139 | (-) 27125 | 0.005331 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.008646 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.010259 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.007373 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.008660 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.011741 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.014158 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.010659 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.012872 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.008966 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.011073 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008347 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010300 | | 2 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | -0.006892 | | 2 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.008855 | | 2 1 1 1 | 15 27 4 3 | 108 139 | (-) 27156 | 0.005314 | | 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.007864 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.006148 | | 2 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.005636 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (+) 27715 | 0.004936 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.006181 | | 2 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.005270 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | 0.007204 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.005461 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.009858 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.008238 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.008100 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.006962 | | 2 1 1 1 | 28 15 1 4 | 28 183 | (-) 35700 | -0.005138 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | 0.005753 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.006513 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.008105 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | 0.005461 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | -0.006612 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.005281 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.006511 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.005484 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.006139 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.008352 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | 0.006647 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.007062 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.005816 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.004901 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.005378 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.007052 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | 0.005315 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.005857 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.005385 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | -0.007250 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.005918 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.005564 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.010010 | | 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.009298 | | 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.005413 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.007838 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.011304 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.008793 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.006137 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.007588 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.010862 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.011255 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.009746 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.011549 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.006855 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.008354 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.007130 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.008736 | | 1 1 2 1 | 54 25 1 3 | 178 137 | (+) 26834 | -0.006121 | | 1 1 2 1 | 54 25 1 3 | 178 137 | (-) 26834 | 0.007770 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (+) 27004 | 0.005071 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.006982 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (+) 27010 | -0.005870 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.007928 | | 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | -0.006046 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.008086 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | -0.008480 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | 0.005065 | | 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.005502 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.006951 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.006886 | | 4 1 3 1 | 5 29 1 3 | 185 141 | (-) 27625 | 0.005211 | | 4 1 3 1 | 7 29 1 3 | 187 141 | (-) 27627 | -0.005727 | | 4 1 3 1 | 11 29 1 3 | 191 141 | (-) 27631 | -0.007213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.004875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6068 % Double Excitation Contribution (+/-): 0.3567 % / 1.0365 % ||T1||/||T2|| : 8.4128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | 0.597789 | | 1 2 | 3 1 | 127 | | -0.501397 | | 1 2 | 7 1 | 131 | | -0.221979 | | 2 1 | 1 4 | 94 | | 0.296222 | | 2 1 | 2 4 | 95 | | 0.371228 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.005333 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.006050 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.008664 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.010045 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.004809 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.005373 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.006433 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.005656 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.006666 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.004796 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.005043 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.005446 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.009547 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.011926 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.007011 | | 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.006645 | | 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.005406 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.004773 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.005200 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.005005 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.007678 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.006002 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.007656 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.005237 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.006436 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.005170 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.006185 | | 2 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.005215 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.005174 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.006102 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.005147 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.007023 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.008433 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.006357 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.007627 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.005371 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.006631 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.004984 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.006107 | | 2 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.005224 | | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | -0.006409 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | 0.007245 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.005525 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.011200 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.009732 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.016680 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.014404 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | 0.014017 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | 0.012162 | | 2 1 1 1 | 28 15 1 4 | 28 183 | (-) 35700 | 0.008977 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.006104 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.006613 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.008040 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.010129 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.006700 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.008061 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | -0.011492 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | 0.014264 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.009615 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.011624 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | -0.009319 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | 0.011455 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | -0.007868 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | 0.009634 | | 2 1 1 1 | 28 15 2 4 | 59 183 | (+) 35731 | -0.006050 | | 2 1 1 1 | 28 15 2 4 | 59 183 | (-) 35731 | 0.007296 | | 2 1 1 1 | 2 15 3 4 | 64 183 | (-) 35736 | 0.005122 | | 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | 0.005354 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | -0.006050 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.008843 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.007772 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | -0.013746 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.011466 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | -0.012049 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | -0.010034 | | 2 1 1 1 | 12 18 1 4 | 12 186 | (-) 36272 | -0.007191 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | -0.005217 | | 2 1 1 1 | 17 18 1 4 | 17 186 | (-) 36277 | -0.005336 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.006287 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.008567 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.005152 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.006474 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | 0.009435 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | -0.012325 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.007385 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.009256 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | 0.008166 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | -0.010241 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | 0.006432 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | -0.008047 | | 2 1 1 1 | 12 18 2 4 | 43 186 | (+) 36303 | 0.004729 | | 2 1 1 1 | 12 18 2 4 | 43 186 | (-) 36303 | -0.005881 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.009454 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.006482 | | 2 1 1 1 | 28 23 4 4 | 121 191 | (-) 37361 | -0.005135 | | 2 1 1 1 | 3 24 1 4 | 3 192 | (-) 37439 | -0.005347 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.012501 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.009773 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | 0.005223 | | 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | -0.007563 | | 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | 0.006156 | | 2 1 1 1 | 8 54 2 4 | 39 222 | (+) 43355 | -0.005530 | | 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | -0.005290 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.005805 | | 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.005394 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.006604 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.005438 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.006281 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.006801 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.005933 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.006758 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.004912 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.005066 | | 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | -0.007428 | | 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | 0.009045 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.013328 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.015131 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.009044 | | 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | 0.008219 | | 1 1 2 1 | 17 17 1 4 | 141 185 | (-) 36205 | 0.005821 | | 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | -0.007254 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.010771 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.012324 | | 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | 0.007523 | | 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | -0.006925 | | 1 1 2 1 | 44 17 1 4 | 168 185 | (-) 36232 | 0.005196 | | 1 1 2 1 | 44 23 1 4 | 168 191 | (-) 37408 | -0.005169 | | 1 1 2 1 | 48 23 1 4 | 172 191 | (-) 37412 | -0.005015 | | 4 1 3 1 | 2 14 1 4 | 182 182 | (-) 35658 | 0.005014 | | 4 1 3 1 | 4 14 1 4 | 184 182 | (-) 35660 | -0.006361 | | 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | 0.007026 | | 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | -0.005880 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | 0.005290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.198602 Printed all double excitations greater than 0.004721 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2991605251 8.1405719888 2 0.3716011343 10.1117812389 3 0.3779127231 10.2835283068 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.533391949274318 @@ 3 2 -106.460951340048084 @@ 3 3 -106.454639751246219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6356 % Double Excitation Contribution : 4.3644 % ||T1||/||T2|| : 4.6811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.774623 | | 3 1 | 2 4 | 95 | | -0.526608 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.043164 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.050886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.195587 Printed all double excitations greater than 0.041782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6680 % Double Excitation Contribution : 4.3320 % ||T1||/||T2|| : 4.6994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.544362 | | 3 1 | 2 4 | 95 | | 0.702478 | | 3 1 | 4 4 | 97 | | -0.285097 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.045214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.195620 Printed all double excitations greater than 0.041627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5265 % Double Excitation Contribution : 4.4735 % ||T1||/||T2|| : 4.6210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | 0.673464 | | 1 3 | 3 1 | 143 | | -0.548487 | | 1 3 | 7 1 | 147 | | -0.222932 | | 3 1 | 2 4 | 95 | | 0.222256 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.009250 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.010493 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.011261 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.013525 | | 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.014588 | | 3 1 1 1 | 2 27 3 3 | 64 139 | 27112 | -0.009941 | | 3 1 1 1 | 5 27 3 3 | 67 139 | 27115 | -0.009041 | | 3 1 1 1 | 31 27 3 3 | 93 139 | 27141 | 0.009445 | | 3 1 1 1 | 2 27 4 3 | 95 139 | 27143 | -0.011531 | | 3 1 1 1 | 5 27 4 3 | 98 139 | 27146 | -0.008978 | | 3 1 1 1 | 6 27 4 3 | 99 139 | 27147 | -0.008500 | | 3 1 1 1 | 30 48 4 3 | 123 160 | 31287 | 0.008712 | | 3 1 1 1 | 6 26 2 4 | 37 194 | 37865 | 0.011928 | | 3 1 1 1 | 8 26 2 4 | 39 194 | 37867 | -0.009729 | | 3 1 1 1 | 2 38 1 4 | 2 206 | 40182 | 0.008514 | | 3 1 1 1 | 29 38 1 4 | 29 206 | 40209 | 0.021049 | | 3 1 1 1 | 30 38 1 4 | 30 206 | 40210 | -0.009089 | | 3 1 1 1 | 31 38 1 4 | 31 206 | 40211 | -0.024723 | | 3 1 1 1 | 4 38 2 4 | 35 206 | 40215 | -0.032027 | | 3 1 1 1 | 10 38 2 4 | 41 206 | 40221 | -0.033976 | | 3 1 1 1 | 13 38 2 4 | 44 206 | 40224 | 0.008926 | | 3 1 1 1 | 15 38 2 4 | 46 206 | 40226 | 0.020277 | | 3 1 1 1 | 18 38 2 4 | 49 206 | 40229 | -0.018378 | | 3 1 1 1 | 23 38 2 4 | 54 206 | 40234 | -0.011229 | | 3 1 1 1 | 25 38 2 4 | 56 206 | 40236 | 0.014263 | | 3 1 1 1 | 30 38 2 4 | 61 206 | 40241 | -0.009551 | | 3 1 1 1 | 23 38 3 4 | 85 206 | 40265 | -0.010238 | | 3 1 1 1 | 24 38 3 4 | 86 206 | 40266 | 0.022454 | | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.018004 | | 3 1 1 1 | 26 38 3 4 | 88 206 | 40268 | -0.031701 | | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.026014 | | 3 1 1 1 | 30 38 3 4 | 92 206 | 40272 | -0.025495 | | 3 1 1 1 | 1 38 4 4 | 94 206 | 40274 | -0.021541 | | 3 1 1 1 | 3 38 4 4 | 96 206 | 40276 | -0.016333 | | 3 1 1 1 | 6 38 4 4 | 99 206 | 40279 | -0.010505 | | 3 1 1 1 | 8 38 4 4 | 101 206 | 40281 | -0.011492 | | 3 1 1 1 | 23 38 4 4 | 116 206 | 40296 | -0.013017 | | 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | 0.029517 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.022817 | | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | -0.041136 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.033403 | | 3 1 1 1 | 30 38 4 4 | 123 206 | 40303 | -0.033149 | | 3 1 1 1 | 13 41 1 4 | 13 209 | 40781 | -0.018090 | | 3 1 1 1 | 15 41 1 4 | 15 209 | 40783 | 0.021352 | | 3 1 1 1 | 19 41 1 4 | 19 209 | 40787 | 0.026061 | | 3 1 1 1 | 25 41 1 4 | 25 209 | 40793 | 0.026702 | | 3 1 1 1 | 30 41 1 4 | 30 209 | 40798 | -0.016271 | | 3 1 1 1 | 2 41 2 4 | 33 209 | 40801 | 0.014936 | | 3 1 1 1 | 7 41 2 4 | 38 209 | 40806 | 0.010103 | | 3 1 1 1 | 9 41 2 4 | 40 209 | 40808 | -0.011265 | | 3 1 1 1 | 8 41 3 4 | 70 209 | 40838 | -0.018248 | | 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | 0.013924 | | 3 1 1 1 | 10 41 3 4 | 72 209 | 40840 | 0.026391 | | 3 1 1 1 | 13 41 3 4 | 75 209 | 40843 | 0.019964 | | 3 1 1 1 | 14 41 3 4 | 76 209 | 40844 | 0.022024 | | 3 1 1 1 | 16 41 3 4 | 78 209 | 40846 | 0.017371 | | 3 1 1 1 | 18 41 3 4 | 80 209 | 40848 | 0.012697 | | 3 1 1 1 | 21 41 3 4 | 83 209 | 40851 | 0.008774 | | 3 1 1 1 | 23 41 3 4 | 85 209 | 40853 | 0.008973 | | 3 1 1 1 | 7 41 4 4 | 100 209 | 40868 | 0.010826 | | 3 1 1 1 | 8 41 4 4 | 101 209 | 40869 | -0.025265 | | 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | 0.018215 | | 3 1 1 1 | 10 41 4 4 | 103 209 | 40871 | 0.035230 | | 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | 0.026385 | | 3 1 1 1 | 14 41 4 4 | 107 209 | 40875 | 0.028779 | | 3 1 1 1 | 16 41 4 4 | 109 209 | 40877 | 0.022948 | | 3 1 1 1 | 18 41 4 4 | 111 209 | 40879 | 0.016515 | | 3 1 1 1 | 21 41 4 4 | 114 209 | 40882 | 0.011395 | | 3 1 1 1 | 23 41 4 4 | 116 209 | 40884 | 0.011955 | | 3 1 1 1 | 9 47 2 4 | 40 215 | 41984 | 0.010359 | | 3 1 1 1 | 13 47 2 4 | 44 215 | 41988 | 0.009154 | | 3 1 1 1 | 7 47 3 4 | 69 215 | 42013 | -0.011774 | | 3 1 1 1 | 9 47 3 4 | 71 215 | 42015 | 0.015639 | | 3 1 1 1 | 12 47 3 4 | 74 215 | 42018 | 0.010262 | | 3 1 1 1 | 13 47 3 4 | 75 215 | 42019 | 0.012666 | | 3 1 1 1 | 15 47 3 4 | 77 215 | 42021 | 0.009124 | | 3 1 1 1 | 24 50 2 4 | 55 218 | 42587 | -0.010034 | | 3 1 1 1 | 28 50 2 4 | 59 218 | 42591 | -0.008646 | | 4 1 2 1 | 1 38 1 4 | 125 206 | 40305 | -0.028071 | | 4 1 2 1 | 3 38 1 4 | 127 206 | 40307 | -0.020768 | | 4 1 2 1 | 6 38 1 4 | 130 206 | 40310 | -0.013739 | | 4 1 2 1 | 7 38 1 4 | 131 206 | 40311 | 0.008588 | | 4 1 2 1 | 8 38 1 4 | 132 206 | 40312 | -0.015102 | | 1 1 3 1 | 36 37 1 4 | 176 205 | 40160 | 0.014367 | | 1 1 3 1 | 42 37 1 4 | 182 205 | 40166 | -0.016281 | | 1 1 3 1 | 51 37 1 4 | 191 205 | 40175 | -0.008678 | | 1 1 3 1 | 52 37 1 4 | 192 205 | 40176 | -0.009538 | | 1 1 3 1 | 53 37 1 4 | 193 205 | 40177 | -0.009088 | | 1 1 3 1 | 20 40 1 4 | 160 208 | 40732 | -0.011569 | | 1 1 3 1 | 26 40 1 4 | 166 208 | 40738 | 0.013152 | | 1 1 3 1 | 6 45 1 4 | 146 213 | 41698 | -0.009179 | | 1 1 3 1 | 10 45 1 4 | 150 213 | 41702 | -0.008601 | | 1 1 3 1 | 35 45 1 4 | 175 213 | 41727 | 0.008758 | | 1 1 3 1 | 37 45 1 4 | 177 213 | 41729 | -0.012941 | | 1 1 3 1 | 41 45 1 4 | 181 213 | 41733 | -0.011271 | | 1 1 3 1 | 37 46 1 4 | 177 214 | 41925 | -0.010177 | | 1 1 3 1 | 39 46 1 4 | 179 214 | 41927 | 0.011281 | | 1 1 3 1 | 43 46 1 4 | 183 214 | 41931 | 0.011241 | | 1 1 3 1 | 49 46 1 4 | 189 214 | 41937 | 0.010002 | | 1 2 3 2 | 1 22 1 1 | 141 246 | 48161 | 0.011928 | | 1 2 3 2 | 3 22 1 1 | 143 246 | 48163 | -0.009729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.195475 Printed all double excitations greater than 0.008460 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2969560512 8.0805852014 2 0.3699789125 10.0676383386 3 0.3723183554 10.1312978174 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.535596423215694 @@ 3 2 -106.462573561832826 @@ 3 3 -106.460234118965204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5350 % Double Excitation Contribution (+/-): 0.3798 % / 1.0852 % ||T1||/||T2|| : 8.2011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.770528 | | 3 1 | 2 4 | 95 | | -0.546231 | | 3 1 | 4 4 | 97 | | 0.214023 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.025331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198530 Printed all double excitations greater than 0.024208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5149 % Double Excitation Contribution (+/-): 0.3864 % / 1.0987 % ||T1||/||T2|| : 8.1447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | -0.340541 | | 1 3 | 3 1 | 143 | | 0.288540 | | 3 1 | 1 4 | 94 | | 0.511588 | | 3 1 | 2 4 | 95 | | 0.627601 | | 3 1 | 4 4 | 97 | | -0.269319 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.005853 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.004966 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.006648 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.007625 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.009061 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.004966 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.014321 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.017286 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.011304 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.008793 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.006137 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.007588 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.010862 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.011255 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.009746 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.011549 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.006855 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.008354 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.007130 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.008736 | | 3 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.006121 | | 3 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.007770 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.010689 | | 3 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | 0.005474 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.012214 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.017527 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.020305 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.005533 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.011897 | | 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.011273 | | 3 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.005886 | | 3 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.005999 | | 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.009294 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.010259 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.008660 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.014158 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.012872 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.011073 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010300 | | 3 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.008855 | | 3 1 1 1 | 15 27 3 3 | 77 139 | (-) 27125 | 0.005314 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.006163 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.009347 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.008668 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.008918 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.008472 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.014180 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.011032 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.012909 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.008497 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.011259 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008442 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010361 | | 3 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | -0.007148 | | 3 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.008921 | | 3 1 1 1 | 15 27 4 3 | 108 139 | (-) 27156 | 0.005331 | | 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.007864 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.006181 | | 3 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.005270 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.006148 | | 3 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.005636 | | 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | -0.006046 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.008086 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | -0.008480 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | 0.005065 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | 0.005753 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.008105 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | -0.006612 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.006511 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.005484 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | 0.007204 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.005461 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.009858 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.008238 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.008100 | | 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.005502 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.006951 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.006886 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.004901 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.007052 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | 0.005315 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.005857 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.006139 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.008352 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | 0.006647 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.007062 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.005816 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.005564 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.010010 | | 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.009298 | | 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.005413 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.007838 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.006962 | | 4 1 2 1 | 3 38 1 4 | 127 206 | (-) 40307 | -0.005138 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | -0.007250 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.005918 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.008331 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.007665 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.011163 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.011517 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.008361 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.008722 | | 1 1 3 1 | 38 25 1 3 | 178 137 | (-) 26834 | 0.007757 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (+) 27004 | 0.005071 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.006982 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (+) 27010 | -0.005870 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.007928 | | 1 1 3 1 | 45 29 1 3 | 185 141 | (-) 27625 | 0.005211 | | 1 1 3 1 | 47 29 1 3 | 187 141 | (-) 27627 | -0.005727 | | 1 1 3 1 | 51 29 1 3 | 191 141 | (-) 27631 | -0.007213 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.005385 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.007193 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.006677 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.009339 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.009805 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.006600 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.007143 | | 4 2 1 1 | 1 8 4 4 | 49 101 | (+) 68705 | 0.006173 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.008646 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.007373 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.011741 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.010659 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.008966 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.008347 | | 2 2 3 1 | 24 9 1 4 | 119 102 | (+) 68901 | 0.006892 | | 2 2 3 1 | 30 12 1 4 | 125 105 | (+) 69285 | -0.004936 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.006513 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.005378 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | -0.005461 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.005281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.004875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6068 % Double Excitation Contribution (+/-): 0.3567 % / 1.0365 % ||T1||/||T2|| : 8.4128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | 0.597789 | | 1 3 | 3 1 | 143 | | -0.501397 | | 1 3 | 7 1 | 147 | | -0.221979 | | 3 1 | 1 4 | 94 | | 0.296222 | | 3 1 | 2 4 | 95 | | 0.371228 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.005333 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.006050 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.008664 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.010045 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.006604 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.005438 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.006281 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.006801 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.005933 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.006758 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.004912 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.005066 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.005446 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.009547 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.011926 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.007011 | | 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.006645 | | 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.005406 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.006102 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.005147 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.008433 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.007627 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.006631 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.006107 | | 3 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.005224 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.004773 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.005200 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.005005 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.007678 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.006002 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.007656 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.005237 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.006436 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.005170 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.006185 | | 3 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.005215 | | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | 0.005290 | | 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | -0.007428 | | 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | 0.009045 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.013328 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.015131 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.009044 | | 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | 0.008219 | | 3 1 1 1 | 23 38 2 4 | 54 206 | (-) 40234 | 0.005014 | | 3 1 1 1 | 25 38 2 4 | 56 206 | (-) 40236 | -0.006361 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.010129 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.008061 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | 0.014264 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.011624 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | 0.011455 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | 0.009634 | | 3 1 1 1 | 3 38 4 4 | 96 206 | (-) 40276 | 0.007296 | | 3 1 1 1 | 8 38 4 4 | 101 206 | (-) 40281 | 0.005122 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.005525 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.011200 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.009732 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.016680 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.014404 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | 0.014017 | | 3 1 1 1 | 13 41 1 4 | 13 209 | (-) 40781 | 0.005821 | | 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | -0.007254 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.010771 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.012324 | | 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | 0.007523 | | 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | -0.006925 | | 3 1 1 1 | 9 41 2 4 | 40 209 | (-) 40808 | 0.005196 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.008567 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.006474 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | -0.012325 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.009256 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | -0.010241 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | -0.008047 | | 3 1 1 1 | 18 41 3 4 | 80 209 | (-) 40848 | -0.005881 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.008843 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.007772 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | -0.013746 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.011466 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | -0.012049 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | -0.010034 | | 3 1 1 1 | 18 41 4 4 | 111 209 | (-) 40879 | -0.007191 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | -0.005217 | | 3 1 1 1 | 23 41 4 4 | 116 209 | (-) 40884 | -0.005336 | | 3 1 1 1 | 9 47 2 4 | 40 215 | (-) 41984 | -0.005347 | | 3 1 1 1 | 9 47 3 4 | 71 215 | (-) 42015 | -0.005169 | | 3 1 1 1 | 13 47 3 4 | 75 215 | (-) 42019 | -0.005015 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.005805 | | 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.005394 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | 0.012162 | | 4 1 2 1 | 3 38 1 4 | 127 206 | (-) 40307 | 0.008977 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.006104 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.006613 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.012501 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.009773 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.004809 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.006433 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.006666 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.004796 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.005043 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | -0.006409 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | 0.007245 | | 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | 0.005354 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | -0.006050 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.009454 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.006482 | | 1 1 3 1 | 49 46 1 4 | 189 214 | (-) 41937 | -0.005135 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | 0.005223 | | 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | 0.007026 | | 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | -0.005880 | | 3 2 1 2 | 14 21 4 1 | 107 245 | (+) 47931 | -0.005530 | | 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | -0.007563 | | 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | 0.006156 | | 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | 0.005290 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.005373 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.005656 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.005174 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.007023 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.006357 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.005371 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.004984 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.008040 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.006287 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | 0.011492 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | -0.009435 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.009615 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.007385 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | 0.009319 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | -0.008166 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.006700 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.005152 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | 0.007868 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | -0.006432 | | 2 1 3 2 | 16 42 1 1 | 111 166 | (+) 76957 | 0.006050 | | 2 1 3 2 | 18 42 1 1 | 113 166 | (+) 76959 | -0.004729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.198602 Printed all double excitations greater than 0.004721 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4035759692 10.9818607552 2 0.4515461607 12.2871960676 3 0.4531043618 12.3295968748 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.428976505192097 @@ 4 2 -106.381006313660549 @@ 4 3 -106.379448112619585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6118 % Double Excitation Contribution : 4.3882 % ||T1||/||T2|| : 4.6678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.961488 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.052810 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.062695 | | 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | -0.043168 | | 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | -0.043168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.195563 Printed all double excitations greater than 0.041896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7472 % Double Excitation Contribution : 4.2528 % ||T1||/||T2|| : 4.7449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.549365 | | 2 3 | 2 1 | 97 | | -0.369722 | | 3 2 | 1 1 | 65 | | 0.549365 | | 3 2 | 2 1 | 66 | | -0.369722 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.009746 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.009677 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.009677 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.009746 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.011753 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.013271 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.011091 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.022725 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.019110 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.031267 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.028045 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.024742 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.022594 | | 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | -0.017221 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.010854 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012558 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.009604 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.019052 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.015945 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.025363 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.022859 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.019323 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.017774 | | 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | -0.014042 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.008255 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.009722 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.010616 | | 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | 0.009842 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.008739 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.016355 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.012673 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.021904 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.017916 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.017552 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014877 | | 4 1 1 1 | 4 38 4 3 | 52 150 | 57242 | 0.010946 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.025347 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.028463 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.009026 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.016533 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.014867 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | 0.011918 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.009604 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.019052 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.015945 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.025363 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.022859 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.019323 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.017774 | | 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.014042 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.010113 | | 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | 0.012153 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.016617 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.018070 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.010616 | | 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | 0.009842 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.014877 | | 4 1 1 1 | 3 53 1 4 | 3 221 | 66139 | 0.010946 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.014869 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.017482 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.025347 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.028463 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.009026 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.016533 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.008748 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.014317 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.010634 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.018419 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.014503 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.014288 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.011809 | | 3 1 2 1 | 19 38 1 3 | 83 150 | 57273 | 0.008925 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.011753 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013271 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.008255 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.009722 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.011091 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.022725 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.019110 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.031267 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.028045 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.024742 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.022594 | | 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.017221 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.014317 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.010634 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.018419 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.014503 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.014288 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.014867 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.011918 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.010113 | | 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | 0.012153 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.016617 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.018070 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.008551 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.014869 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.017482 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.010854 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012558 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.008748 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.011809 | | 2 1 3 1 | 3 52 1 4 | 98 220 | 66108 | 0.008925 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.008739 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.016355 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.012673 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.021904 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.017916 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.017552 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.008551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.195701 Printed all double excitations greater than 0.008249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9016 % Double Excitation Contribution : 4.0984 % ||T1||/||T2|| : 4.8374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | -0.552858 | | 2 3 | 2 1 | 97 | | 0.366767 | | 3 2 | 1 1 | 65 | | 0.552858 | | 3 2 | 2 1 | 66 | | -0.366767 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.009826 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.009826 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.009826 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | -0.009826 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.011798 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.013339 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.009531 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.021748 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.018789 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.031008 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.028052 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.024721 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.022643 | | 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | -0.017263 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.010881 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012602 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.009531 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.018981 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.015932 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.025405 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.022961 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.019433 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.017894 | | 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | -0.014144 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.008332 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.009802 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.010534 | | 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | 0.009761 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.013767 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.011566 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.020776 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.017396 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.017071 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014571 | | 4 1 1 1 | 4 38 4 3 | 52 150 | 57242 | 0.010722 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.025528 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.028648 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.009090 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.016639 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.014956 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.011989 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.009531 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.018981 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.015932 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.025405 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.022961 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.019433 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.017894 | | 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | 0.014144 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | 0.010089 | | 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.012129 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.016538 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.017935 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.010534 | | 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.009761 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.014571 | | 4 1 1 1 | 3 53 1 4 | 3 221 | 66139 | -0.010722 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.014983 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.017617 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.025528 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.028648 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.009090 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.016639 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.008645 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.013767 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.010348 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.017967 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.014319 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.014148 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.011734 | | 3 1 2 1 | 19 38 1 3 | 83 150 | 57273 | 0.008903 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011798 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.013339 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.008332 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.009802 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.009531 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.021748 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.018789 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.031008 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.028052 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.024721 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.022643 | | 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | 0.017263 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.013767 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.010348 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.017967 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.014319 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.014148 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.014956 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.011989 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.010089 | | 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | 0.012129 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.016538 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.017935 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.014983 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.017617 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.010881 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012602 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.008645 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.011734 | | 2 1 3 1 | 3 52 1 4 | 98 220 | 66108 | -0.008903 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.013767 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.011566 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.020776 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.017396 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.017071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.195859 Printed all double excitations greater than 0.008098 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4037277116 10.9859898775 2 0.4479326356 12.1888670486 3 0.4526569107 12.3174211120 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.428824762735630 @@ 4 2 -106.384619838730828 @@ 4 3 -106.379895563681799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4582 % Double Excitation Contribution (+/-): 0.4189 % / 1.1230 % ||T1||/||T2|| : 7.9911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.975857 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.026760 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.031778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6166 % Double Excitation Contribution (+/-): 0.3684 % / 1.0150 % ||T1||/||T2|| : 8.4430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.538833 | | 2 3 | 2 1 | 97 | | -0.387783 | | 3 2 | 1 1 | 65 | | 0.538833 | | 3 2 | 2 1 | 66 | | -0.387783 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.004722 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.004783 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.004783 | | 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | 0.004722 | | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.005754 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | -0.004719 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006503 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.010512 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.009102 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.015076 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.013663 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.012077 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011063 | | 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | 0.008438 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.005331 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006162 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.005200 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008587 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.005724 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.007499 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.009592 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.012129 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.009343 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.011096 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.007682 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.009398 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007249 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008684 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | -0.005879 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | 0.006869 | | 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.004762 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.004779 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.005589 | | 4 1 1 1 | 5 38 1 3 | 5 150 | (-) 57195 | -0.005184 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.007098 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.006058 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.010850 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.009224 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.009041 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007768 | | 4 1 1 1 | 4 38 4 3 | 52 150 | (-) 57242 | -0.005747 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.010843 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.012472 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.012088 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.013974 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.006928 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.008111 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.006285 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.007298 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | 0.005077 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | -0.005844 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.008587 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.007499 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.012129 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.011096 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.009398 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008684 | | 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.006869 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.005428 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | 0.005392 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | -0.006502 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.007541 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.008816 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.008180 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.009535 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.004779 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.005589 | | 4 1 1 1 | 3 52 4 4 | 51 220 | (-) 66061 | -0.005184 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007768 | | 4 1 1 1 | 3 53 1 4 | 3 221 | (-) 66139 | -0.005747 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.006344 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.007354 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.007466 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.008637 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.010843 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.012472 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.012088 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.013974 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.006928 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.008111 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.005728 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.004847 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.005786 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.008903 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.005923 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.007368 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.005775 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.007280 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.005084 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006118 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.005754 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | -0.004719 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.006503 | | 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | 0.004762 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.010512 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.009102 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.015076 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.013663 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.012077 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011063 | | 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.008438 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.005200 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.005728 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.004847 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.008903 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.007368 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.007280 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006285 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007298 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | 0.005077 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.005844 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.005428 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | 0.005392 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | -0.006502 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.007541 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.008816 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008180 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.009535 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.006344 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.007354 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | -0.007466 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.008637 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.005331 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006162 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006118 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.007098 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.006058 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.010850 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.009224 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.009041 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.005724 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.009592 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.005786 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.009343 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.005923 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.007682 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.005775 | | 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | 0.005879 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007249 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.005084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.198612 Printed all double excitations greater than 0.004705 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5573 % Double Excitation Contribution (+/-): 0.3809 % / 1.0618 % ||T1||/||T2|| : 8.2652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | -0.558507 | | 2 3 | 2 1 | 97 | | 0.373418 | | 3 2 | 1 1 | 65 | | 0.558507 | | 3 2 | 2 1 | 66 | | -0.373418 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.004917 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.004917 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | -0.004917 | | 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | -0.004917 | | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.005974 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | -0.004894 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006742 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.005582 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.011475 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.009669 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.015850 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.014247 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.012582 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.011499 | | 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | 0.008767 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.005535 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006399 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.005634 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.009003 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.006120 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.007836 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.010205 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.012613 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.009900 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.011515 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.008115 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.009710 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007640 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008975 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | -0.006215 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | 0.007097 | | 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.004919 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.005362 | | 4 1 1 1 | 5 38 1 3 | 5 150 | (-) 57195 | -0.004976 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.008073 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.006327 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.010936 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.009042 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.008865 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007545 | | 4 1 1 1 | 4 38 4 3 | 52 150 | (-) 57242 | -0.005568 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.011229 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.012902 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.012517 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.014472 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007176 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008404 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.006506 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.007557 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | -0.005261 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.006056 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.009003 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.007836 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.012613 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.011515 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.009710 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.008975 | | 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | -0.007097 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | -0.005190 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | -0.005170 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | 0.006217 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007219 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.008432 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.007819 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.009136 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.005362 | | 4 1 1 1 | 3 52 4 4 | 51 220 | (-) 66061 | 0.004976 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007545 | | 4 1 1 1 | 3 53 1 4 | 3 221 | (-) 66139 | 0.005568 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.006570 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.007599 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.007733 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.008922 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.011229 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.012902 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.012517 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.014472 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.007176 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.008404 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.005722 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.005913 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.008727 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.005954 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.007089 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.005874 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.007003 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.005103 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.005848 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.005974 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | 0.004894 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006742 | | 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | -0.004919 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.005582 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.011475 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.009669 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.015850 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.014247 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.012582 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.011499 | | 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | -0.008767 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.005634 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.005722 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.008727 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.007089 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007003 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006506 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007557 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | 0.005261 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.006056 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.005190 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | 0.005170 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | -0.006217 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.007219 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.008432 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.007819 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.009136 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.006570 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.007599 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.007733 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.008922 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.005535 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006399 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.005848 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.008073 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.006327 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.010936 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.009042 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008865 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.006120 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.010205 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.005913 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.009900 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.005954 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.008115 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.005874 | | 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | -0.006215 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007640 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.005103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.198552 Printed all double excitations greater than 0.004805 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster RSTAR energy : -106.8325524743705301 Iter. 1: Coupled cluster CC3 energy : -106.8429583535150442 Iter. 2: Coupled cluster CC3 energy : -106.8424332039542435 Iter. 3: Coupled cluster CC3 energy : -106.8425349368086188 Iter. 4: Coupled cluster CC3 energy : -106.8425984366045043 Iter. 5: Coupled cluster CC3 energy : -106.8426133535540998 Iter. 6: Coupled cluster CC3 energy : -106.8426055899637106 Iter. 7: Coupled cluster CC3 energy : -106.8426086805964133 Iter. 8: Coupled cluster CC3 energy : -106.8426099610967697 Iter. 9: Coupled cluster CC3 energy : -106.8426094424751085 Iter. 10: Coupled cluster CC3 energy : -106.8426095517291117 Iter. 11: Coupled cluster CC3 energy : -106.8426095589773723 CC3 energy converged to within 0.10D-07 is -106.842609558977 Final 2-norm of the CC vector function: 1.30485309D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.4544367606 Total RSTAR energy: -106.8325524744 Total CC3 energy: -106.8426095590 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87940 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.342099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2229476468 6.0667140761 2 0.3051978030 8.3048546785 3 0.3405925165 9.2679938262 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.619661912167402 @@ 1 2 -106.537411755937995 @@ 1 3 -106.502017042451882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4855 % Double Excitation Contribution : 8.5145 % ||T1||/||T2|| : 3.2779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.683157 | | 1 1 | 3 4 | 171 | | -0.564908 | | 1 1 | 6 4 | 174 | | 0.198483 | | 1 1 | 7 4 | 175 | | -0.218836 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.086330 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.077577 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.062742 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.066850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.191296 Printed all double excitations greater than 0.058359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9503 % Double Excitation Contribution : 8.0497 % ||T1||/||T2|| : 3.3798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.796071 | | 1 1 | 4 4 | 172 | | 0.439969 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.078625 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.076188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9161 Printed all single excitations greater than 0.191781 Printed all double excitations greater than 0.056744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2440 % Double Excitation Contribution : 7.7560 % ||T1||/||T2|| : 3.4487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.665153 | | 1 1 | 3 4 | 171 | | 0.581988 | | 1 1 | 6 4 | 174 | | -0.245986 | | 1 1 | 7 4 | 175 | | 0.232232 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.063622 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.069370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.192088 Printed all double excitations greater than 0.055699 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= 0.340593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222948 6.066712 2 0.305201 8.304933 3 0.340589 9.267902 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.502020410020464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4855 % Double Excitation Contribution : 8.5145 % ||T1||/||T2|| : 3.2779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.683157 | | 1 1 | 3 4 | 171 | | -0.564907 | | 1 1 | 6 4 | 174 | | 0.198481 | | 1 1 | 7 4 | 175 | | -0.218837 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.086330 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.077577 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.062742 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.066849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.191296 Printed all double excitations greater than 0.058359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9543 % Double Excitation Contribution : 8.0457 % ||T1||/||T2|| : 3.3807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.796095 | | 1 1 | 4 4 | 172 | | 0.439966 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.078598 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.076174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9161 Printed all single excitations greater than 0.191786 Printed all double excitations greater than 0.056730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2440 % Double Excitation Contribution : 7.7560 % ||T1||/||T2|| : 3.4487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.665151 | | 1 1 | 3 4 | 171 | | 0.581989 | | 1 1 | 6 4 | 174 | | -0.245986 | | 1 1 | 7 4 | 175 | | 0.232232 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.063622 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.069371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.192088 Printed all double excitations greater than 0.055699 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= 0.305201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222992 6.067916 2 0.305217 8.305379 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.537392485349685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5966 % Double Excitation Contribution : 8.4034 % ||T1||/||T2|| : 3.3015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.683585 | | 1 1 | 3 4 | 171 | | -0.565203 | | 1 1 | 6 4 | 174 | | 0.198544 | | 1 1 | 7 4 | 175 | | -0.218950 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.085124 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.076743 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.062412 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.066181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.191412 Printed all double excitations greater than 0.057977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0435 % Double Excitation Contribution : 7.9565 % ||T1||/||T2|| : 3.4012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.796516 | | 1 1 | 4 4 | 172 | | 0.440102 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.077862 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.075801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9165 Printed all single excitations greater than 0.191879 Printed all double excitations greater than 0.056414 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223074 6.070142 Converged root to diff. -0.000082 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.619535936845537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8218 % Double Excitation Contribution : 8.1782 % ||T1||/||T2|| : 3.3508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.684344 | | 1 1 | 3 4 | 171 | | -0.565829 | | 1 1 | 6 4 | 174 | | 0.198841 | | 1 1 | 7 4 | 175 | | -0.219254 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.082670 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.075030 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | -0.061707 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.064819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.191647 Printed all double excitations greater than 0.057195 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.340535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2158873447 5.8745934818 2 0.3012211806 8.1966452763 3 0.3392516534 9.2315070844 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.626722214310604 @@ 1 2 -106.541388378421587 @@ 1 3 -106.503357905581424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5336 % Double Excitation Contribution (+/-): 0.7337 % / 1.7328 % ||T1||/||T2|| : 6.2884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.685496 | | 1 1 | 3 4 | 171 | | -0.588159 | | 1 1 | 7 4 | 175 | | -0.265610 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | -0.007512 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.008033 | | 1 1 1 1 | 14 3 4 3 | 182 115 | (+) 16586 | -0.006754 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.009346 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.007739 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.010025 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.008394 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.007154 | | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.006835 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.012927 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024914 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.030002 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.006558 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.015711 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.014629 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.006829 | | 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.007672 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.010420 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | 0.012082 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.018204 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.024369 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.013080 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.012361 | | 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | 0.007073 | | 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | -0.008776 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.010164 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.007602 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.008968 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.007952 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.009460 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.016287 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.019638 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.013299 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.015095 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.020414 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.024723 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.016149 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.019038 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.014113 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.017358 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.010940 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.013476 | | 2 1 2 1 | 12 1 1 4 | 236 169 | (+) 27899 | -0.008443 | | 2 1 2 1 | 12 1 1 4 | 236 169 | (-) 27899 | -0.010977 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.007841 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.012737 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.016554 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.010354 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.012134 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.016714 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.021316 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.012562 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.015253 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.012440 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.015608 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.009075 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.011404 | | 2 1 2 1 | 12 3 1 4 | 236 171 | (+) 27901 | 0.006722 | | 2 1 2 1 | 12 3 1 4 | 236 171 | (-) 27901 | 0.009016 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.007533 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.006702 | | 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | 0.008921 | | 2 1 2 1 | 8 7 1 4 | 232 175 | (-) 26971 | 0.006972 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.007952 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.009460 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.016287 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.019638 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.013299 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.015095 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.020414 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.024723 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.016149 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.019038 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.014113 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.017358 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.010940 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.013476 | | 3 1 3 1 | 12 1 1 4 | 267 169 | (+) 35680 | -0.008443 | | 3 1 3 1 | 12 1 1 4 | 267 169 | (-) 35680 | -0.010977 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.007841 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.012737 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.016554 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.010354 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.012134 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.016714 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.021316 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.012562 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.015253 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.012440 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.015608 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.009075 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.011404 | | 3 1 3 1 | 12 3 1 4 | 267 171 | (+) 35682 | 0.006722 | | 3 1 3 1 | 12 3 1 4 | 267 171 | (-) 35682 | 0.009016 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.007533 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.006702 | | 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | 0.008921 | | 3 1 3 1 | 8 7 1 4 | 263 175 | (-) 34628 | 0.006972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.197518 Printed all double excitations greater than 0.006282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2638 % Double Excitation Contribution (+/-): 0.7807 % / 1.9556 % ||T1||/||T2|| : 5.9621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.789159 | | 1 1 | 4 4 | 172 | | 0.461559 | | 1 1 | 6 4 | 174 | | 0.229446 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.034877 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.036513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.197245 Printed all double excitations greater than 0.033083 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0437 % Double Excitation Contribution (+/-): 0.8393 % / 2.1171 % ||T1||/||T2|| : 5.7294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.697021 | | 1 1 | 3 4 | 171 | | 0.578395 | | 1 1 | 6 4 | 174 | | -0.245590 | | 1 1 | 7 4 | 175 | | 0.249706 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.043586 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.041731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197022 Printed all double excitations greater than 0.034388 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= 0.339252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215875 5.874270 2 0.301209 8.196311 3 0.339238 9.231149 Converged root to diff. 0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.503371073486150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5335 % Double Excitation Contribution (+/-): 0.7337 % / 1.7328 % ||T1||/||T2|| : 6.2884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.685502 | | 1 1 | 3 4 | 171 | | -0.588156 | | 1 1 | 7 4 | 175 | | -0.265607 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | -0.007512 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.008033 | | 1 1 1 1 | 14 3 4 3 | 182 115 | (+) 16586 | -0.006754 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.009346 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.007739 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.010025 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.008394 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.007155 | | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.006836 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.012927 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024915 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.030002 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.006558 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.015711 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.014629 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.006829 | | 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.007672 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.010420 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | 0.012082 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.018204 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.024369 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.013080 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.012361 | | 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | 0.007073 | | 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | -0.008776 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.010164 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.007602 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.008968 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.007952 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.009460 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.016287 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.019638 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.013300 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.015095 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.020414 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.024723 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.016149 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.019038 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.014113 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.017359 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.010940 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.013476 | | 2 1 2 1 | 12 1 1 4 | 236 169 | (+) 27899 | -0.008444 | | 2 1 2 1 | 12 1 1 4 | 236 169 | (-) 27899 | -0.010977 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.007841 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.012737 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.016554 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.010354 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.012134 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.016714 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.021316 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.012562 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.015252 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.012440 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.015608 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.009075 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.011404 | | 2 1 2 1 | 12 3 1 4 | 236 171 | (+) 27901 | 0.006722 | | 2 1 2 1 | 12 3 1 4 | 236 171 | (-) 27901 | 0.009016 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.007533 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.006702 | | 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | 0.008921 | | 2 1 2 1 | 8 7 1 4 | 232 175 | (-) 26971 | 0.006972 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.007952 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.009460 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.016287 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.019638 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.013300 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.015095 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.020414 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.024723 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.016149 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.019038 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.014113 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.017359 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.010940 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.013476 | | 3 1 3 1 | 12 1 1 4 | 267 169 | (+) 35680 | -0.008444 | | 3 1 3 1 | 12 1 1 4 | 267 169 | (-) 35680 | -0.010977 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.007841 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.012737 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.016554 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.010354 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.012134 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.016714 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.021316 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.012562 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.015252 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.012440 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.015608 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.009075 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.011404 | | 3 1 3 1 | 12 3 1 4 | 267 171 | (+) 35682 | 0.006722 | | 3 1 3 1 | 12 3 1 4 | 267 171 | (-) 35682 | 0.009016 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.007533 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.006702 | | 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | 0.008921 | | 3 1 3 1 | 8 7 1 4 | 263 175 | (-) 34628 | 0.006972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.197518 Printed all double excitations greater than 0.006282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2638 % Double Excitation Contribution (+/-): 0.7807 % / 1.9556 % ||T1||/||T2|| : 5.9621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.789160 | | 1 1 | 4 4 | 172 | | 0.461560 | | 1 1 | 6 4 | 174 | | 0.229445 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.034877 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.036513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.197245 Printed all double excitations greater than 0.033083 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0437 % Double Excitation Contribution (+/-): 0.8393 % / 2.1171 % ||T1||/||T2|| : 5.7294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.697014 | | 1 1 | 3 4 | 171 | | 0.578400 | | 1 1 | 6 4 | 174 | | -0.245591 | | 1 1 | 7 4 | 175 | | 0.249709 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.043586 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.041730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197022 Printed all double excitations greater than 0.034388 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= 0.301209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215840 5.873315 2 0.301208 8.196300 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.541401062078393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5611 % Double Excitation Contribution (+/-): 0.7242 % / 1.7147 % ||T1||/||T2|| : 6.3247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.685596 | | 1 1 | 3 4 | 171 | | -0.588230 | | 1 1 | 7 4 | 175 | | -0.265627 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | -0.007481 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.008014 | | 1 1 1 1 | 14 3 4 3 | 182 115 | (+) 16586 | -0.006741 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.009316 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.007717 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.010007 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.008381 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.007044 | | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.006737 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.012784 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024639 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.029813 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.006544 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.015664 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.014597 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.006824 | | 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.007666 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.010426 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | 0.011945 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.018018 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.024226 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.013044 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.012335 | | 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | 0.007067 | | 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | -0.008780 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.010057 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.007555 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.008922 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.007832 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.009341 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.016078 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.019426 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.013151 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.014951 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.020226 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.024531 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.016047 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.018937 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.014037 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.017280 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.010916 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.013452 | | 2 1 2 1 | 12 1 1 4 | 236 169 | (+) 27899 | -0.008433 | | 2 1 2 1 | 12 1 1 4 | 236 169 | (-) 27899 | -0.010965 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.007750 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.012584 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.016393 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.010244 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.012028 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.016572 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.021168 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.012488 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.015180 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.012379 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.015546 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.009057 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.011386 | | 2 1 2 1 | 12 3 1 4 | 236 171 | (+) 27901 | 0.006715 | | 2 1 2 1 | 12 3 1 4 | 236 171 | (-) 27901 | 0.009009 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.007482 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.006653 | | 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | 0.008877 | | 2 1 2 1 | 8 7 1 4 | 232 175 | (-) 26971 | 0.006952 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.007832 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.009341 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.016078 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.019426 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.013151 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.014951 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.020226 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.024531 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.016047 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.018937 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.014037 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.017280 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.010916 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.013452 | | 3 1 3 1 | 12 1 1 4 | 267 169 | (+) 35680 | -0.008433 | | 3 1 3 1 | 12 1 1 4 | 267 169 | (-) 35680 | -0.010965 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.007750 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.012584 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.016393 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.010244 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.012028 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.016572 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.021168 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.012488 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.015180 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.012379 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.015546 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.009057 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.011386 | | 3 1 3 1 | 12 3 1 4 | 267 171 | (+) 35682 | 0.006715 | | 3 1 3 1 | 12 3 1 4 | 267 171 | (-) 35682 | 0.009009 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.007482 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.006653 | | 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | 0.008877 | | 3 1 3 1 | 8 7 1 4 | 263 175 | (-) 34628 | 0.006952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.197546 Printed all double excitations greater than 0.006247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2995 % Double Excitation Contribution (+/-): 0.7700 % / 1.9305 % ||T1||/||T2|| : 6.0025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.789295 | | 1 1 | 4 4 | 172 | | 0.461557 | | 1 1 | 6 4 | 174 | | 0.229533 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.034485 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.036298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.197281 Printed all double excitations greater than 0.032866 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215750 5.870856 Converged root to diff. 0.000090 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.626859576866565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6160 % Double Excitation Contribution (+/-): 0.7056 % / 1.6784 % ||T1||/||T2|| : 6.3990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.685768 | | 1 1 | 3 4 | 171 | | -0.588415 | | 1 1 | 7 4 | 175 | | -0.265702 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | -0.007420 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007979 | | 1 1 1 1 | 14 3 4 3 | 182 115 | (+) 16586 | -0.006713 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.009256 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.007672 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.009971 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.008355 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.006834 | | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.006546 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.012500 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024091 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.029434 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | 0.006512 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.015569 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.014528 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.006811 | | 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.007654 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.010433 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | 0.011678 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.017643 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.023938 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.012972 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.012283 | | 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | 0.007056 | | 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | -0.008787 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.009848 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.007465 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.008833 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.007597 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.009104 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.015663 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.019002 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.012852 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.014660 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.019847 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.024142 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.015840 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.018731 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.013882 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.017118 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.010867 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.013400 | | 2 1 2 1 | 12 1 1 4 | 236 169 | (+) 27899 | -0.008412 | | 2 1 2 1 | 12 1 1 4 | 236 169 | (-) 27899 | -0.010940 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.007568 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.012279 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.016067 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.010025 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.011811 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.016289 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.020869 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.012339 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.015030 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.012257 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.015416 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.009021 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.011347 | | 2 1 2 1 | 12 3 1 4 | 236 171 | (+) 27901 | 0.006701 | | 2 1 2 1 | 12 3 1 4 | 236 171 | (-) 27901 | 0.008992 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.007381 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.006553 | | 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | 0.008789 | | 2 1 2 1 | 8 7 1 4 | 232 175 | (-) 26971 | 0.006913 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.007597 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.009104 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.015663 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.019002 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.012852 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.014660 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.019847 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.024142 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.015840 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.018731 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.013882 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.017118 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.010867 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.013400 | | 3 1 3 1 | 12 1 1 4 | 267 169 | (+) 35680 | -0.008412 | | 3 1 3 1 | 12 1 1 4 | 267 169 | (-) 35680 | -0.010940 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.007568 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.012279 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.016067 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.010025 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.011811 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.016289 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.020869 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.012339 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.015030 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.012257 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.015416 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.009021 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.011347 | | 3 1 3 1 | 12 3 1 4 | 267 171 | (+) 35682 | 0.006701 | | 3 1 3 1 | 12 3 1 4 | 267 171 | (-) 35682 | 0.008992 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.007381 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | -0.006553 | | 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | 0.008789 | | 3 1 3 1 | 8 7 1 4 | 263 175 | (-) 34628 | 0.006913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.197602 Printed all double excitations greater than 0.006176 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.377913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2980492559 8.1103328150 2 0.3703673928 10.0782094234 3 0.3768755303 10.2553048534 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.544560303106479 @@ 2 2 -106.472242166212752 @@ 2 3 -106.465734028710955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1090 % Double Excitation Contribution : 7.8910 % ||T1||/||T2|| : 3.4165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.760243 | | 2 1 | 2 4 | 95 | | -0.517635 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.072549 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.070709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9253 Printed all single excitations greater than 0.191947 Printed all double excitations greater than 0.056182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1474 % Double Excitation Contribution : 7.8526 % ||T1||/||T2|| : 3.4256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.536135 | | 2 1 | 2 4 | 95 | | 0.700772 | | 2 1 | 4 4 | 97 | | -0.284577 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.064350 | | 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.062706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9314 Printed all single excitations greater than 0.191987 Printed all double excitations greater than 0.056045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4074 % Double Excitation Contribution : 7.5926 % ||T1||/||T2|| : 3.4887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | 0.671740 | | 1 2 | 3 1 | 127 | | -0.548542 | | 1 2 | 7 1 | 131 | | -0.223548 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | -0.055541 | | 1 1 2 1 | 39 14 1 4 | 163 182 | 35639 | -0.056679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8991 Printed all single excitations greater than 0.192258 Printed all double excitations greater than 0.055109 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= 0.376876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298048 8.110309 2 0.370370 10.078268 3 0.376874 10.255276 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.465735096075363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1091 % Double Excitation Contribution : 7.8909 % ||T1||/||T2|| : 3.4165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.760243 | | 2 1 | 2 4 | 95 | | -0.517635 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.072548 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.070709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9253 Printed all single excitations greater than 0.191947 Printed all double excitations greater than 0.056182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1502 % Double Excitation Contribution : 7.8498 % ||T1||/||T2|| : 3.4262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.536145 | | 2 1 | 2 4 | 95 | | 0.700773 | | 2 1 | 4 4 | 97 | | -0.284589 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.064334 | | 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.062695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9314 Printed all single excitations greater than 0.191990 Printed all double excitations greater than 0.056035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4074 % Double Excitation Contribution : 7.5926 % ||T1||/||T2|| : 3.4887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | 0.671740 | | 1 2 | 3 1 | 127 | | -0.548543 | | 1 2 | 7 1 | 131 | | -0.223548 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | -0.055540 | | 1 1 2 1 | 39 14 1 4 | 163 182 | 35639 | -0.056679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8991 Printed all single excitations greater than 0.192258 Printed all double excitations greater than 0.055109 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= 0.370370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298052 8.110407 2 0.370370 10.078289 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.472239234256989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1284 % Double Excitation Contribution : 7.8716 % ||T1||/||T2|| : 3.4211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.760328 | | 2 1 | 2 4 | 95 | | -0.517692 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.072394 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.070629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9254 Printed all single excitations greater than 0.191967 Printed all double excitations greater than 0.056113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1667 % Double Excitation Contribution : 7.8333 % ||T1||/||T2|| : 3.4302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.536210 | | 2 1 | 2 4 | 95 | | 0.700827 | | 2 1 | 4 4 | 97 | | -0.284612 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.064227 | | 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.062639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9315 Printed all single excitations greater than 0.192007 Printed all double excitations greater than 0.055976 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298076 8.111048 Converged root to diff. -0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.544534011025362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3043 % Double Excitation Contribution : 7.6957 % ||T1||/||T2|| : 3.4633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.761165 | | 2 1 | 2 4 | 95 | | -0.518059 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.070946 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.069892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9261 Printed all single excitations greater than 0.192150 Printed all double excitations greater than 0.055482 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.372318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2963113407 8.0630417385 2 0.3689838865 10.0405623028 3 0.3727254496 10.1423754141 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.546298218243919 @@ 2 2 -106.473625672479287 @@ 2 3 -106.469884109371463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2744 % Double Excitation Contribution (+/-): 0.7167 % / 2.0089 % ||T1||/||T2|| : 5.9740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.767869 | | 2 1 | 2 4 | 95 | | -0.541275 | | 2 1 | 4 4 | 97 | | 0.211266 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.036416 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.035692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197256 Printed all double excitations greater than 0.033019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1823 % Double Excitation Contribution (+/-): 0.7749 % / 2.0428 % ||T1||/||T2|| : 5.8728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | -0.238342 | | 1 2 | 3 1 | 127 | | 0.202610 | | 2 1 | 1 4 | 94 | | 0.544695 | | 2 1 | 2 4 | 95 | | 0.676205 | | 2 1 | 4 4 | 97 | | -0.288903 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007919 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008357 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.017331 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.009224 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.019646 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.007699 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.026709 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.026384 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.007370 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.007883 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.014417 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.015713 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.012481 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.013528 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.016621 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.018851 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.015307 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.017269 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.009918 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.012112 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.009189 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.011028 | | 2 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.007649 | | 2 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.009510 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.020926 | | 2 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | 0.010286 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.023756 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007406 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.031037 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.030326 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.006977 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.015606 | | 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.014430 | | 2 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.006920 | | 2 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.007124 | | 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.010352 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.010408 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.017083 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.015818 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.014998 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.014276 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.022795 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.016901 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.018869 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.012564 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.016024 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.010968 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.013072 | | 2 1 1 1 | 10 27 3 3 | 72 139 | (+) 27120 | -0.008860 | | 2 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.010880 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.008248 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.008954 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.016615 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.018457 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.013324 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.014782 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.020227 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.023092 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.016278 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.018884 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.013373 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.015925 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.010754 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.013021 | | 2 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | -0.008515 | | 2 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.010827 | | 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.011152 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.008854 | | 2 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.007448 | | 2 1 1 1 | 15 30 3 3 | 77 142 | (-) 27713 | 0.007049 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (+) 27715 | 0.007938 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.009365 | | 2 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.007234 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | 0.007085 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.009310 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.007308 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.006962 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.007012 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.008274 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.007807 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.007078 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.007218 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | -0.007913 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.007174 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.013211 | | 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.011900 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.008626 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.007355 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.022711 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.016344 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.011318 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.013494 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.019537 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.019094 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.015172 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.017353 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.010369 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.012159 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.009145 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.011063 | | 1 1 2 1 | 54 25 1 3 | 178 137 | (+) 26834 | -0.007573 | | 1 1 2 1 | 54 25 1 3 | 178 137 | (-) 26834 | 0.009540 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (+) 27004 | 0.007217 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.009352 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (+) 27010 | -0.007681 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.009953 | | 1 1 2 1 | 30 28 1 3 | 154 140 | (+) 27398 | -0.007221 | | 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.007428 | | 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | -0.009141 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.010398 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | -0.008593 | | 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.008358 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.008899 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.006826 | | 4 1 3 1 | 5 29 1 3 | 185 141 | (-) 27625 | 0.008541 | | 4 1 3 1 | 7 29 1 3 | 187 141 | (-) 27627 | -0.009570 | | 4 1 3 1 | 11 29 1 3 | 191 141 | (-) 27631 | -0.011724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197162 Printed all double excitations greater than 0.006714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5423 % Double Excitation Contribution (+/-): 0.6588 % / 1.7989 % ||T1||/||T2|| : 6.2999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | 0.646066 | | 1 2 | 3 1 | 127 | | -0.540221 | | 1 2 | 7 1 | 131 | | -0.237458 | | 2 1 | 1 4 | 94 | | 0.200147 | | 2 1 | 2 4 | 95 | | 0.264684 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.007306 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.008101 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.010321 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.009792 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.006936 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.006384 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.007390 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.011131 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.011703 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.008382 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.007409 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.006493 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.007193 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.007919 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.009028 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.006383 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.007355 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.006277 | | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | -0.008486 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | 0.009016 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.008859 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.018533 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.015061 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.024808 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.019702 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | 0.018672 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | 0.014748 | | 2 1 1 1 | 28 15 1 4 | 28 183 | (-) 35700 | 0.010523 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.006998 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.007053 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.007171 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.008455 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.014890 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.017570 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.011814 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.013454 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | -0.019040 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | 0.022446 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.014380 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.016729 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | -0.013452 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | 0.015980 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | -0.009972 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | 0.011995 | | 2 1 1 1 | 28 15 2 4 | 59 183 | (+) 35731 | -0.007355 | | 2 1 1 1 | 28 15 2 4 | 59 183 | (-) 35731 | 0.008738 | | 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | 0.006990 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | -0.007450 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.006934 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.014553 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.011789 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | -0.020166 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.015437 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | -0.015917 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | -0.012085 | | 2 1 1 1 | 12 18 1 4 | 12 186 | (-) 36272 | -0.008358 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.006832 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.011383 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.014448 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.008897 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.010539 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | 0.015281 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | -0.018914 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.010824 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.013029 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | 0.011624 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | -0.014083 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | 0.008075 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | -0.009919 | | 2 1 1 1 | 12 18 2 4 | 43 186 | (-) 36303 | -0.006952 | | 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.008645 | | 2 1 1 1 | 21 22 1 4 | 21 190 | (+) 37065 | -0.007923 | | 2 1 1 1 | 25 22 1 4 | 25 190 | (-) 37069 | 0.006468 | | 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.006398 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.006734 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.019447 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.013179 | | 2 1 1 1 | 21 23 4 4 | 114 191 | (+) 37354 | 0.006310 | | 2 1 1 1 | 22 23 4 4 | 115 191 | (-) 37355 | -0.006851 | | 2 1 1 1 | 28 23 4 4 | 121 191 | (-) 37361 | -0.007068 | | 2 1 1 1 | 3 24 1 4 | 3 192 | (-) 37439 | -0.007587 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.020893 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.016101 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | 0.006751 | | 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | -0.010637 | | 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | 0.008559 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.008521 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.006291 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.007112 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.007263 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.006472 | | 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | -0.018006 | | 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | 0.008163 | | 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | 0.020720 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.026078 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.023758 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.012262 | | 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | 0.010677 | | 1 1 2 1 | 17 17 1 4 | 141 185 | (+) 36205 | 0.006340 | | 1 1 2 1 | 17 17 1 4 | 141 185 | (-) 36205 | 0.014075 | | 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | -0.016370 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.020529 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.018834 | | 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | 0.010004 | | 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | -0.008880 | | 1 1 2 1 | 44 23 1 4 | 168 191 | (-) 37408 | -0.007308 | | 1 1 2 1 | 48 23 1 4 | 172 191 | (-) 37412 | -0.006415 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | -0.006524 | | 4 1 3 1 | 4 14 1 4 | 184 182 | (-) 35660 | -0.007013 | | 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | 0.009375 | | 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | -0.007760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.197527 Printed all double excitations greater than 0.006271 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= 0.372725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296315 8.063145 2 0.368988 10.040667 3 0.372729 10.142466 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.469880788083529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2744 % Double Excitation Contribution (+/-): 0.7167 % / 2.0089 % ||T1||/||T2|| : 5.9740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.767865 | | 2 1 | 2 4 | 95 | | -0.541280 | | 2 1 | 4 4 | 97 | | 0.211267 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.036416 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.035692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197256 Printed all double excitations greater than 0.033019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1823 % Double Excitation Contribution (+/-): 0.7749 % / 2.0428 % ||T1||/||T2|| : 5.8728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | -0.238384 | | 1 2 | 3 1 | 127 | | 0.202645 | | 2 1 | 1 4 | 94 | | 0.544687 | | 2 1 | 2 4 | 95 | | 0.676184 | | 2 1 | 4 4 | 97 | | -0.288895 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007919 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008357 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.017331 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.009224 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.019646 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.007698 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.026709 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.026384 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.007370 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.007882 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.014416 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.015712 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.012480 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.013528 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.016620 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.018851 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.015307 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.017269 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.009917 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.012112 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.009189 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.011027 | | 2 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.007649 | | 2 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.009510 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.020925 | | 2 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | 0.010286 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.023756 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007405 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.031036 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.030325 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.006977 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.015605 | | 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.014429 | | 2 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.006920 | | 2 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.007124 | | 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.010352 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.010408 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.017082 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.015818 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.014998 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.014276 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.022795 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.016900 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.018869 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.012564 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.016024 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.010968 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.013072 | | 2 1 1 1 | 10 27 3 3 | 72 139 | (+) 27120 | -0.008860 | | 2 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.010880 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.008248 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.008953 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.016614 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.018457 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.013323 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.014782 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.020226 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.023092 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.016277 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.018883 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.013373 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.015924 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.010753 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.013020 | | 2 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | -0.008515 | | 2 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.010826 | | 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.011151 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.008854 | | 2 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.007448 | | 2 1 1 1 | 15 30 3 3 | 77 142 | (-) 27713 | 0.007049 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (+) 27715 | 0.007938 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.009364 | | 2 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.007234 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | 0.007086 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.009312 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.007309 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.006964 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.007013 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.008276 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.007809 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.007079 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.007219 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | -0.007914 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.007174 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.013210 | | 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.011900 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.008626 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.007355 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.022711 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.016344 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.011318 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.013493 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.019536 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.019094 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.015172 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.017353 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.010369 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.012158 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.009145 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.011063 | | 1 1 2 1 | 54 25 1 3 | 178 137 | (+) 26834 | -0.007573 | | 1 1 2 1 | 54 25 1 3 | 178 137 | (-) 26834 | 0.009540 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (+) 27004 | 0.007216 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.009352 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (+) 27010 | -0.007680 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.009952 | | 1 1 2 1 | 30 28 1 3 | 154 140 | (+) 27398 | -0.007221 | | 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.007430 | | 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | -0.009142 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.010400 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | -0.008594 | | 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.008359 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.008900 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.006828 | | 4 1 3 1 | 5 29 1 3 | 185 141 | (-) 27625 | 0.008541 | | 4 1 3 1 | 7 29 1 3 | 187 141 | (-) 27627 | -0.009570 | | 4 1 3 1 | 11 29 1 3 | 191 141 | (-) 27631 | -0.011724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197162 Printed all double excitations greater than 0.006714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5423 % Double Excitation Contribution (+/-): 0.6588 % / 1.7989 % ||T1||/||T2|| : 6.2999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | 0.646051 | | 1 2 | 3 1 | 127 | | -0.540208 | | 1 2 | 7 1 | 131 | | -0.237452 | | 2 1 | 1 4 | 94 | | 0.200185 | | 2 1 | 2 4 | 95 | | 0.264727 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.007307 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.008102 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.010323 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.009794 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.006937 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.006385 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.007392 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.011133 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.011705 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.008383 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.007410 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.006494 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.007194 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.007920 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.009030 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.006384 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.007356 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.006279 | | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | -0.008486 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | 0.009016 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.008859 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.018533 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.015060 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.024808 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.019701 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | 0.018672 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | 0.014748 | | 2 1 1 1 | 28 15 1 4 | 28 183 | (-) 35700 | 0.010523 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | 0.006998 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.007053 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.007171 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.008455 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.014890 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.017569 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.011814 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.013454 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | -0.019039 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | 0.022446 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.014379 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.016729 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | -0.013452 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | 0.015979 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | -0.009972 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | 0.011995 | | 2 1 1 1 | 28 15 2 4 | 59 183 | (+) 35731 | -0.007355 | | 2 1 1 1 | 28 15 2 4 | 59 183 | (-) 35731 | 0.008737 | | 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | 0.006989 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | -0.007450 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.006934 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.014553 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.011789 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | -0.020166 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.015437 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | -0.015917 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | -0.012085 | | 2 1 1 1 | 12 18 1 4 | 12 186 | (-) 36272 | -0.008357 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.006832 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.011383 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.014447 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.008897 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.010539 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | 0.015280 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | -0.018913 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.010824 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.013028 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | 0.011624 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | -0.014082 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | 0.008075 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | -0.009919 | | 2 1 1 1 | 12 18 2 4 | 43 186 | (-) 36303 | -0.006951 | | 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.008645 | | 2 1 1 1 | 21 22 1 4 | 21 190 | (+) 37065 | -0.007923 | | 2 1 1 1 | 25 22 1 4 | 25 190 | (-) 37069 | 0.006468 | | 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.006398 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.006734 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.019447 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.013178 | | 2 1 1 1 | 21 23 4 4 | 114 191 | (+) 37354 | 0.006310 | | 2 1 1 1 | 22 23 4 4 | 115 191 | (-) 37355 | -0.006851 | | 2 1 1 1 | 28 23 4 4 | 121 191 | (-) 37361 | -0.007068 | | 2 1 1 1 | 3 24 1 4 | 3 192 | (-) 37439 | -0.007587 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.020893 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.016101 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | 0.006751 | | 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | -0.010636 | | 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | 0.008559 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.008523 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.006292 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.007113 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.007264 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.006473 | | 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | -0.018006 | | 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | 0.008163 | | 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | 0.020719 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.026077 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.023758 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.012261 | | 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | 0.010677 | | 1 1 2 1 | 17 17 1 4 | 141 185 | (+) 36205 | 0.006340 | | 1 1 2 1 | 17 17 1 4 | 141 185 | (-) 36205 | 0.014074 | | 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | -0.016369 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.020528 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.018834 | | 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | 0.010004 | | 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | -0.008880 | | 1 1 2 1 | 44 23 1 4 | 168 191 | (-) 37408 | -0.007308 | | 1 1 2 1 | 48 23 1 4 | 172 191 | (-) 37412 | -0.006415 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | -0.006524 | | 4 1 3 1 | 4 14 1 4 | 184 182 | (-) 35660 | -0.007013 | | 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | 0.009375 | | 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | -0.007759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.197527 Printed all double excitations greater than 0.006271 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= 0.368988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296315 8.063135 2 0.368988 10.040665 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.473621891355890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2774 % Double Excitation Contribution (+/-): 0.7159 % / 2.0067 % ||T1||/||T2|| : 5.9774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.767869 | | 2 1 | 2 4 | 95 | | -0.541304 | | 2 1 | 4 4 | 97 | | 0.211274 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.036383 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.035673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197259 Printed all double excitations greater than 0.033001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1854 % Double Excitation Contribution (+/-): 0.7740 % / 2.0406 % ||T1||/||T2|| : 5.8762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 125 | | -0.238371 | | 1 2 | 3 1 | 127 | | 0.202656 | | 2 1 | 1 4 | 94 | | 0.544735 | | 2 1 | 2 4 | 95 | | 0.676172 | | 2 1 | 4 4 | 97 | | -0.288894 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007917 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008356 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.017308 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.009212 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.019621 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.007691 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.026685 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.026370 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.007360 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.007873 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.014401 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.015697 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.012468 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.013516 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.016608 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.018838 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.015299 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.017261 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.009914 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.012108 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.009188 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.011026 | | 2 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.007648 | | 2 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.009509 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.020899 | | 2 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | 0.010276 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.023731 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007397 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.031011 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.030309 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.006976 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.015601 | | 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.014426 | | 2 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.006919 | | 2 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.007122 | | 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.010353 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.010399 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.017066 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.015806 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.014986 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.014266 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.022779 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.016892 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.018859 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.012560 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.016017 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.010966 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.013069 | | 2 1 1 1 | 10 27 3 3 | 72 139 | (+) 27120 | -0.008859 | | 2 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.010878 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.008239 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.008944 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.016599 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.018440 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.013312 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.014771 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.020211 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.023076 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.016268 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.018874 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.013367 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.015918 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.010751 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.013018 | | 2 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | -0.008513 | | 2 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.010825 | | 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.011147 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.008848 | | 2 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.007445 | | 2 1 1 1 | 15 30 3 3 | 77 142 | (-) 27713 | 0.007044 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (+) 27715 | 0.007933 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.009360 | | 2 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.007231 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | 0.007079 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.009308 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.007305 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.006961 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.007008 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.008271 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.007805 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.007077 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.007210 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | -0.007908 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.007172 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.013207 | | 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.011898 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.008626 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.007346 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.022687 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.016328 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.011305 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.013481 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | -0.019521 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | 0.019081 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.015163 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.017345 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.010364 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.012155 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.009143 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.011062 | | 1 1 2 1 | 54 25 1 3 | 178 137 | (+) 26834 | -0.007572 | | 1 1 2 1 | 54 25 1 3 | 178 137 | (-) 26834 | 0.009539 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (+) 27004 | 0.007212 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.009348 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (+) 27010 | -0.007677 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.009949 | | 1 1 2 1 | 30 28 1 3 | 154 140 | (+) 27398 | -0.007217 | | 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.007420 | | 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | -0.009132 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.010391 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | -0.008589 | | 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.008352 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.008895 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.006826 | | 4 1 3 1 | 5 29 1 3 | 185 141 | (-) 27625 | 0.008537 | | 4 1 3 1 | 7 29 1 3 | 187 141 | (-) 27627 | -0.009563 | | 4 1 3 1 | 11 29 1 3 | 191 141 | (-) 27631 | -0.011719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197165 Printed all double excitations greater than 0.006711 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.296315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296304 8.062854 Converged root to diff. 0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.546305106988086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3418 % Double Excitation Contribution (+/-): 0.6994 % / 1.9588 % ||T1||/||T2|| : 6.0514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.768222 | | 2 1 | 2 4 | 95 | | -0.541391 | | 2 1 | 4 4 | 97 | | 0.211264 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.035628 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.035280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.197324 Printed all double excitations greater than 0.032608 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.377913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2980492559 8.1103328150 2 0.3703673928 10.0782094234 3 0.3768755303 10.2553048534 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.544560303106465 @@ 3 2 -106.472242166212752 @@ 3 3 -106.465734028710969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1090 % Double Excitation Contribution : 7.8910 % ||T1||/||T2|| : 3.4165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.760243 | | 3 1 | 2 4 | 95 | | -0.517635 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.072549 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.070709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9253 Printed all single excitations greater than 0.191947 Printed all double excitations greater than 0.056182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1474 % Double Excitation Contribution : 7.8526 % ||T1||/||T2|| : 3.4256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.536135 | | 3 1 | 2 4 | 95 | | 0.700772 | | 3 1 | 4 4 | 97 | | -0.284577 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.064350 | | 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.062706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9314 Printed all single excitations greater than 0.191987 Printed all double excitations greater than 0.056045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4074 % Double Excitation Contribution : 7.5926 % ||T1||/||T2|| : 3.4887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | 0.671740 | | 1 3 | 3 1 | 143 | | -0.548542 | | 1 3 | 7 1 | 147 | | -0.223548 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 38 2 4 | 35 206 | 40215 | -0.056679 | | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | -0.055541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8991 Printed all single excitations greater than 0.192258 Printed all double excitations greater than 0.055109 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= 0.376876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298048 8.110309 2 0.370370 10.078268 3 0.376874 10.255276 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.465735096075377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1091 % Double Excitation Contribution : 7.8909 % ||T1||/||T2|| : 3.4165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.760243 | | 3 1 | 2 4 | 95 | | -0.517635 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.072548 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.070709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9253 Printed all single excitations greater than 0.191947 Printed all double excitations greater than 0.056182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1502 % Double Excitation Contribution : 7.8498 % ||T1||/||T2|| : 3.4262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.536145 | | 3 1 | 2 4 | 95 | | 0.700773 | | 3 1 | 4 4 | 97 | | -0.284589 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.064334 | | 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.062695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9314 Printed all single excitations greater than 0.191990 Printed all double excitations greater than 0.056035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4074 % Double Excitation Contribution : 7.5926 % ||T1||/||T2|| : 3.4887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | 0.671740 | | 1 3 | 3 1 | 143 | | -0.548543 | | 1 3 | 7 1 | 147 | | -0.223548 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 38 2 4 | 35 206 | 40215 | -0.056679 | | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | -0.055540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8991 Printed all single excitations greater than 0.192258 Printed all double excitations greater than 0.055109 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= 0.370370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298052 8.110407 2 0.370370 10.078289 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.472239234257003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1284 % Double Excitation Contribution : 7.8716 % ||T1||/||T2|| : 3.4211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.760328 | | 3 1 | 2 4 | 95 | | -0.517692 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.072394 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.070629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9254 Printed all single excitations greater than 0.191967 Printed all double excitations greater than 0.056113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1667 % Double Excitation Contribution : 7.8333 % ||T1||/||T2|| : 3.4302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.536210 | | 3 1 | 2 4 | 95 | | 0.700827 | | 3 1 | 4 4 | 97 | | -0.284612 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.064227 | | 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | -0.062639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9315 Printed all single excitations greater than 0.192007 Printed all double excitations greater than 0.055976 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298076 8.111048 Converged root to diff. -0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.544534011025362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3043 % Double Excitation Contribution : 7.6957 % ||T1||/||T2|| : 3.4633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.761165 | | 3 1 | 2 4 | 95 | | -0.518059 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.070946 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | -0.069892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9261 Printed all single excitations greater than 0.192150 Printed all double excitations greater than 0.055482 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.372318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2963113407 8.0630417385 2 0.3689838865 10.0405623028 3 0.3727254496 10.1423754141 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.546298218243919 @@ 3 2 -106.473625672479287 @@ 3 3 -106.469884109371478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2744 % Double Excitation Contribution (+/-): 0.7167 % / 2.0089 % ||T1||/||T2|| : 5.9740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.767869 | | 3 1 | 2 4 | 95 | | -0.541275 | | 3 1 | 4 4 | 97 | | 0.211266 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.036416 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.035692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197256 Printed all double excitations greater than 0.033019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1823 % Double Excitation Contribution (+/-): 0.7749 % / 2.0428 % ||T1||/||T2|| : 5.8728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | -0.238342 | | 1 3 | 3 1 | 143 | | 0.202610 | | 3 1 | 1 4 | 94 | | 0.544695 | | 3 1 | 2 4 | 95 | | 0.676205 | | 3 1 | 4 4 | 97 | | -0.288903 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007919 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008357 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.017331 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.009224 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.019646 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.007699 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.026709 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.026384 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.007355 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.022711 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.016344 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.011318 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.013494 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.019537 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.019094 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.015172 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.017353 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.010369 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.012159 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.009145 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.011063 | | 3 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.007573 | | 3 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.009540 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.020926 | | 3 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | 0.010286 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.023756 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007406 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.031037 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.030326 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.006977 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.015606 | | 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.014430 | | 3 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.006920 | | 3 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.007124 | | 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.010352 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.008954 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.018457 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.014782 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.023092 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.018884 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.015925 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.013021 | | 3 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.010827 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.010408 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.017083 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.015818 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.014998 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.014276 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.022795 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.016901 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.018869 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.012564 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.016024 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.010968 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.013072 | | 3 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | -0.008860 | | 3 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.010880 | | 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.011152 | | 3 1 1 1 | 15 30 2 3 | 46 142 | (-) 27682 | 0.007049 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.009365 | | 3 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.007234 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.008854 | | 3 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.007448 | | 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.007428 | | 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | -0.009141 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.010398 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | -0.008593 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.008274 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | 0.007085 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.009310 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.007308 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.006962 | | 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.008358 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.008899 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.006826 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.007078 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.007807 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.007174 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.013211 | | 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.011900 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.008626 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | -0.007913 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.007883 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.015713 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.013528 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.018851 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.017269 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.012112 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.011028 | | 1 1 3 1 | 38 25 1 3 | 178 137 | (-) 26834 | 0.009510 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (+) 27004 | 0.007217 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.009352 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (+) 27010 | -0.007681 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.009953 | | 1 1 3 1 | 45 28 1 3 | 185 140 | (+) 27429 | -0.007221 | | 1 1 3 1 | 45 29 1 3 | 185 141 | (-) 27625 | 0.008541 | | 1 1 3 1 | 47 29 1 3 | 187 141 | (-) 27627 | -0.009570 | | 1 1 3 1 | 51 29 1 3 | 191 141 | (-) 27631 | -0.011724 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.007218 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.007370 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.014417 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.012481 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.016621 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.015307 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.009918 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.009189 | | 4 2 1 1 | 1 8 4 4 | 49 101 | (+) 68705 | 0.007649 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.008248 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.016615 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.013324 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.020227 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.016278 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.013373 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.010754 | | 2 2 3 1 | 24 9 1 4 | 119 102 | (+) 68901 | 0.008515 | | 2 2 3 1 | 30 12 1 4 | 125 105 | (+) 69285 | -0.007938 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.007012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197162 Printed all double excitations greater than 0.006714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5423 % Double Excitation Contribution (+/-): 0.6588 % / 1.7989 % ||T1||/||T2|| : 6.2999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | 0.646066 | | 1 3 | 3 1 | 143 | | -0.540221 | | 1 3 | 7 1 | 147 | | -0.237458 | | 3 1 | 1 4 | 94 | | 0.200147 | | 3 1 | 2 4 | 95 | | 0.264684 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.007306 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.008101 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.010321 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.009792 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.008521 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.006291 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.007112 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.007263 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.006472 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.007390 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.011131 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.011703 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.007193 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.009028 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.007355 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.006277 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.008382 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.007409 | | 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | -0.018006 | | 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | 0.008163 | | 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | 0.020720 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.026078 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.023758 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.012262 | | 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | 0.010677 | | 3 1 1 1 | 25 38 2 4 | 56 206 | (-) 40236 | -0.007013 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.008455 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.017570 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.013454 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | 0.022446 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.016729 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | 0.015980 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | 0.011995 | | 3 1 1 1 | 3 38 4 4 | 96 206 | (-) 40276 | 0.008738 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.008859 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.018533 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.015061 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.024808 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.019702 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | 0.018672 | | 3 1 1 1 | 13 41 1 4 | 13 209 | (+) 40781 | 0.006340 | | 3 1 1 1 | 13 41 1 4 | 13 209 | (-) 40781 | 0.014075 | | 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | -0.016370 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.020529 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.018834 | | 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | 0.010004 | | 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | -0.008880 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.006832 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.014448 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.010539 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | -0.018914 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.013029 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | -0.014083 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | -0.009919 | | 3 1 1 1 | 18 41 3 4 | 80 209 | (-) 40848 | -0.006952 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.006934 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.014553 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.011789 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | -0.020166 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.015437 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | -0.015917 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | -0.012085 | | 3 1 1 1 | 18 41 4 4 | 111 209 | (-) 40879 | -0.008358 | | 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.008645 | | 3 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | -0.007923 | | 3 1 1 1 | 31 45 3 4 | 93 213 | (-) 41645 | 0.006468 | | 3 1 1 1 | 9 47 2 4 | 40 215 | (-) 41984 | -0.007587 | | 3 1 1 1 | 9 47 3 4 | 71 215 | (-) 42015 | -0.007308 | | 3 1 1 1 | 13 47 3 4 | 75 215 | (-) 42019 | -0.006415 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | -0.006524 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | 0.014748 | | 4 1 2 1 | 3 38 1 4 | 127 206 | (-) 40307 | 0.010523 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.006998 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.007053 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.020893 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.016101 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.006936 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.006384 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | -0.008486 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | 0.009016 | | 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | 0.006990 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | -0.007450 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.006734 | | 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.006398 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.019447 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.013179 | | 1 1 3 1 | 42 46 1 4 | 182 214 | (+) 41930 | 0.006310 | | 1 1 3 1 | 43 46 1 4 | 183 214 | (-) 41931 | -0.006851 | | 1 1 3 1 | 49 46 1 4 | 189 214 | (-) 41937 | -0.007068 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | 0.006751 | | 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | 0.009375 | | 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | -0.007760 | | 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | -0.010637 | | 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | 0.008559 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.006493 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.007919 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.006383 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.014890 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.011383 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | 0.019040 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | -0.015281 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.014380 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.010824 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | 0.013452 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | -0.011624 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.007171 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.011814 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.008897 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | 0.009972 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | -0.008075 | | 2 1 3 2 | 16 42 1 1 | 111 166 | (+) 76957 | 0.007355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.197527 Printed all double excitations greater than 0.006271 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= 0.372725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296315 8.063145 2 0.368988 10.040667 3 0.372729 10.142466 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.469880788083529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2744 % Double Excitation Contribution (+/-): 0.7167 % / 2.0089 % ||T1||/||T2|| : 5.9740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.767865 | | 3 1 | 2 4 | 95 | | -0.541280 | | 3 1 | 4 4 | 97 | | 0.211267 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.036416 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.035692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197256 Printed all double excitations greater than 0.033019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1823 % Double Excitation Contribution (+/-): 0.7749 % / 2.0428 % ||T1||/||T2|| : 5.8728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | -0.238384 | | 1 3 | 3 1 | 143 | | 0.202645 | | 3 1 | 1 4 | 94 | | 0.544687 | | 3 1 | 2 4 | 95 | | 0.676184 | | 3 1 | 4 4 | 97 | | -0.288895 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007919 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008357 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.017331 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.009224 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.019646 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.007698 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.026709 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.026384 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.007355 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.022711 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.016344 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.011318 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.013493 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.019536 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.019094 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.015172 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.017353 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.010369 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.012158 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.009145 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.011063 | | 3 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.007573 | | 3 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.009540 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.020925 | | 3 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | 0.010286 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.023756 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007405 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.031036 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.030325 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.006977 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.015605 | | 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.014429 | | 3 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.006920 | | 3 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.007124 | | 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.010352 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.008953 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.018457 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.014782 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.023092 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.018883 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.015924 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.013020 | | 3 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.010826 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.010408 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.017082 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.015818 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.014998 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.014276 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.022795 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.016900 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.018869 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.012564 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.016024 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.010968 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.013072 | | 3 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | -0.008860 | | 3 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.010880 | | 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.011151 | | 3 1 1 1 | 15 30 2 3 | 46 142 | (-) 27682 | 0.007049 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.009364 | | 3 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.007234 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.008854 | | 3 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.007448 | | 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.007430 | | 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | -0.009142 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.010400 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | -0.008594 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.008276 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | 0.007086 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.009312 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.007309 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.006964 | | 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.008359 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.008900 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.006828 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.007079 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.007809 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.007174 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.013210 | | 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.011900 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.008626 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | -0.007914 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.007882 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.015712 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.013528 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.018851 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.017269 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.012112 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.011027 | | 1 1 3 1 | 38 25 1 3 | 178 137 | (-) 26834 | 0.009510 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (+) 27004 | 0.007216 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.009352 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (+) 27010 | -0.007680 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.009952 | | 1 1 3 1 | 45 28 1 3 | 185 140 | (+) 27429 | -0.007221 | | 1 1 3 1 | 45 29 1 3 | 185 141 | (-) 27625 | 0.008541 | | 1 1 3 1 | 47 29 1 3 | 187 141 | (-) 27627 | -0.009570 | | 1 1 3 1 | 51 29 1 3 | 191 141 | (-) 27631 | -0.011724 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.007219 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.007370 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.014416 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.012480 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.016620 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.015307 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.009917 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.009189 | | 4 2 1 1 | 1 8 4 4 | 49 101 | (+) 68705 | 0.007649 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.008248 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.016614 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.013323 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.020226 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.016277 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.013373 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.010753 | | 2 2 3 1 | 24 9 1 4 | 119 102 | (+) 68901 | 0.008515 | | 2 2 3 1 | 30 12 1 4 | 125 105 | (+) 69285 | -0.007938 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.007013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197162 Printed all double excitations greater than 0.006714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5423 % Double Excitation Contribution (+/-): 0.6588 % / 1.7989 % ||T1||/||T2|| : 6.2999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | 0.646051 | | 1 3 | 3 1 | 143 | | -0.540208 | | 1 3 | 7 1 | 147 | | -0.237452 | | 3 1 | 1 4 | 94 | | 0.200185 | | 3 1 | 2 4 | 95 | | 0.264727 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.007307 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.008102 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.010323 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.009794 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.008523 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.006292 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.007113 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.007264 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.006473 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.007392 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.011133 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.011705 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.007194 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.009030 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.007356 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.006279 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.008383 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.007410 | | 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | -0.018006 | | 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | 0.008163 | | 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | 0.020719 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.026077 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.023758 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.012261 | | 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | 0.010677 | | 3 1 1 1 | 25 38 2 4 | 56 206 | (-) 40236 | -0.007013 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.008455 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.017569 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.013454 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | 0.022446 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.016729 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | 0.015979 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | 0.011995 | | 3 1 1 1 | 3 38 4 4 | 96 206 | (-) 40276 | 0.008737 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.008859 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.018533 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.015060 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.024808 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.019701 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | 0.018672 | | 3 1 1 1 | 13 41 1 4 | 13 209 | (+) 40781 | 0.006340 | | 3 1 1 1 | 13 41 1 4 | 13 209 | (-) 40781 | 0.014074 | | 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | -0.016369 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.020528 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.018834 | | 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | 0.010004 | | 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | -0.008880 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.006832 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.014447 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.010539 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | -0.018913 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.013028 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | -0.014082 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | -0.009919 | | 3 1 1 1 | 18 41 3 4 | 80 209 | (-) 40848 | -0.006951 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.006934 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.014553 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.011789 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | -0.020166 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.015437 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | -0.015917 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | -0.012085 | | 3 1 1 1 | 18 41 4 4 | 111 209 | (-) 40879 | -0.008357 | | 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.008645 | | 3 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | -0.007923 | | 3 1 1 1 | 31 45 3 4 | 93 213 | (-) 41645 | 0.006468 | | 3 1 1 1 | 9 47 2 4 | 40 215 | (-) 41984 | -0.007587 | | 3 1 1 1 | 9 47 3 4 | 71 215 | (-) 42015 | -0.007308 | | 3 1 1 1 | 13 47 3 4 | 75 215 | (-) 42019 | -0.006415 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | -0.006524 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | 0.014748 | | 4 1 2 1 | 3 38 1 4 | 127 206 | (-) 40307 | 0.010523 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | 0.006998 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.007053 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.020893 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.016101 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.006937 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.006385 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | -0.008486 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | 0.009016 | | 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | 0.006989 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | -0.007450 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.006734 | | 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.006398 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.019447 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.013178 | | 1 1 3 1 | 42 46 1 4 | 182 214 | (+) 41930 | 0.006310 | | 1 1 3 1 | 43 46 1 4 | 183 214 | (-) 41931 | -0.006851 | | 1 1 3 1 | 49 46 1 4 | 189 214 | (-) 41937 | -0.007068 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | 0.006751 | | 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | 0.009375 | | 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | -0.007759 | | 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | -0.010636 | | 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | 0.008559 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.006494 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.007920 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.006384 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.014890 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.011383 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | 0.019039 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | -0.015280 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.014379 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.010824 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | 0.013452 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | -0.011624 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.007171 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.011814 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.008897 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | 0.009972 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | -0.008075 | | 2 1 3 2 | 16 42 1 1 | 111 166 | (+) 76957 | 0.007355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.197527 Printed all double excitations greater than 0.006271 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= 0.368988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296315 8.063135 2 0.368988 10.040665 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.473621891355890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2774 % Double Excitation Contribution (+/-): 0.7159 % / 2.0067 % ||T1||/||T2|| : 5.9774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.767869 | | 3 1 | 2 4 | 95 | | -0.541304 | | 3 1 | 4 4 | 97 | | 0.211274 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.036383 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.035673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197259 Printed all double excitations greater than 0.033001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1854 % Double Excitation Contribution (+/-): 0.7740 % / 2.0406 % ||T1||/||T2|| : 5.8762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 141 | | -0.238371 | | 1 3 | 3 1 | 143 | | 0.202656 | | 3 1 | 1 4 | 94 | | 0.544735 | | 3 1 | 2 4 | 95 | | 0.676172 | | 3 1 | 4 4 | 97 | | -0.288894 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007917 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008356 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.017308 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.009212 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.019621 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.007691 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.026685 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.026370 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.007346 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.022687 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.016328 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.011305 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.013481 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | -0.019521 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | 0.019081 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.015163 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.017345 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.010364 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.012155 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.009143 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.011062 | | 3 1 1 1 | 13 26 1 3 | 13 138 | (+) 26865 | -0.007572 | | 3 1 1 1 | 13 26 1 3 | 13 138 | (-) 26865 | 0.009539 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.020899 | | 3 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | 0.010276 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.023731 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007397 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.031011 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.030309 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.006976 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.015601 | | 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.014426 | | 3 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.006919 | | 3 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.007122 | | 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | -0.010353 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.008944 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.018440 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.014771 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.023076 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.018874 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.015918 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.013018 | | 3 1 1 1 | 10 27 3 3 | 72 139 | (-) 27120 | 0.010825 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.010399 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.017066 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.015806 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.014986 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.014266 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.022779 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.016892 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.018859 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.012560 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.016017 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.010966 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.013069 | | 3 1 1 1 | 10 27 4 3 | 103 139 | (+) 27151 | -0.008859 | | 3 1 1 1 | 10 27 4 3 | 103 139 | (-) 27151 | 0.010878 | | 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.011147 | | 3 1 1 1 | 15 30 2 3 | 46 142 | (-) 27682 | 0.007044 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.009360 | | 3 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.007231 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.008848 | | 3 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.007445 | | 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.007420 | | 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | -0.009132 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.010391 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | -0.008589 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.008271 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | 0.007079 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.009308 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.007305 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.006961 | | 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.008352 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.008895 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.006826 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.007077 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.007805 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | -0.007172 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.013207 | | 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | 0.011898 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | -0.008626 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | -0.007908 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.007873 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.015697 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.013516 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | 0.018838 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.017261 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.012108 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.011026 | | 1 1 3 1 | 38 25 1 3 | 178 137 | (-) 26834 | 0.009509 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (+) 27004 | 0.007212 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.009348 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (+) 27010 | -0.007677 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.009949 | | 1 1 3 1 | 45 28 1 3 | 185 140 | (+) 27429 | -0.007217 | | 1 1 3 1 | 45 29 1 3 | 185 141 | (-) 27625 | 0.008537 | | 1 1 3 1 | 47 29 1 3 | 187 141 | (-) 27627 | -0.009563 | | 1 1 3 1 | 51 29 1 3 | 191 141 | (-) 27631 | -0.011719 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.007210 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.007360 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.014401 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.012468 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | 0.016608 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.015299 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.009914 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.009188 | | 4 2 1 1 | 1 8 4 4 | 49 101 | (+) 68705 | 0.007648 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.008239 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.016599 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.013312 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.020211 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.016268 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.013367 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.010751 | | 2 2 3 1 | 24 9 1 4 | 119 102 | (+) 68901 | 0.008513 | | 2 2 3 1 | 30 12 1 4 | 125 105 | (+) 69285 | -0.007933 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.007008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197165 Printed all double excitations greater than 0.006711 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.296315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296304 8.062854 Converged root to diff. 0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.546305106988086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3418 % Double Excitation Contribution (+/-): 0.6994 % / 1.9588 % ||T1||/||T2|| : 6.0514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.768222 | | 3 1 | 2 4 | 95 | | -0.541391 | | 3 1 | 4 4 | 97 | | 0.211264 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.035628 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.035280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.197324 Printed all double excitations greater than 0.032608 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.453104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4020855925 10.9413055416 2 0.4508053397 12.2670373027 3 0.4524102122 12.3107081049 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.440523966522491 @@ 4 2 -106.391804219267911 @@ 4 3 -106.390199346767901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9551 % Double Excitation Contribution : 8.0449 % ||T1||/||T2|| : 3.3809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.942846 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | 0.058499 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.066471 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.088388 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.086894 | | 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | -0.065314 | | 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | -0.065314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.191786 Printed all double excitations greater than 0.056727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6148 % Double Excitation Contribution : 7.3852 % ||T1||/||T2|| : 3.5413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.540265 | | 2 3 | 2 1 | 97 | | -0.364270 | | 3 2 | 1 1 | 65 | | 0.540265 | | 3 2 | 2 1 | 66 | | -0.364270 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.014310 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.015119 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.016451 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.033262 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.027174 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.042365 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.035266 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.029967 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.024960 | | 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | -0.018446 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.011241 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012142 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.015581 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.030332 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.024486 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.036940 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.030424 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.024697 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.020250 | | 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | -0.015471 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.013183 | | 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | 0.011634 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.011490 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.022408 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.017242 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028646 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.021975 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.021007 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016316 | | 4 1 1 1 | 4 38 4 3 | 52 150 | 57242 | 0.011633 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.046274 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.041843 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.011298 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.020784 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.017731 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | 0.011938 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.015581 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.030332 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.024486 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.036940 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.030424 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.024697 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.020250 | | 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.015471 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.020510 | | 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | 0.023638 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.029029 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.025862 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.013183 | | 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | 0.011634 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.016316 | | 4 1 1 1 | 3 53 1 4 | 3 221 | 66139 | 0.011633 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.032152 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.015548 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.036456 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.046274 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.041843 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.011298 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.020784 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011633 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.021025 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.015497 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.025513 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.018682 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.017932 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013318 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.014310 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.015119 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.016451 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.033262 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.027174 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.042365 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.035266 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.029967 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.024960 | | 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.018446 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.011633 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.021025 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.015497 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.025513 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.018682 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.017932 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.017731 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.011938 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.020510 | | 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | 0.023638 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.029029 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.025862 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.032152 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.015548 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.036456 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.011241 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012142 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.013318 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.011490 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.022408 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.017242 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028646 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.021975 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.021007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.192473 Printed all double excitations greater than 0.010870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7544 % Double Excitation Contribution : 7.2456 % ||T1||/||T2|| : 3.5779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | -0.544140 | | 2 3 | 2 1 | 97 | | 0.360943 | | 3 2 | 1 1 | 65 | | 0.544140 | | 3 2 | 2 1 | 66 | | -0.360943 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.014388 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.015212 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.015605 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.032794 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.027071 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.042342 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.035387 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.030036 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.025062 | | 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | -0.018523 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.011286 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012199 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.015605 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.030439 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.024600 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.037161 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.030643 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.024889 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.020416 | | 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | -0.015601 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.013042 | | 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | 0.011507 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.020508 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.016310 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.027657 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.021426 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.020526 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.015997 | | 4 1 1 1 | 4 38 4 3 | 52 150 | 57242 | 0.011399 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.046636 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.042141 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.011386 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.020928 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.017847 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.012014 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.015605 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.030439 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.024600 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037161 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.030643 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.024889 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.020416 | | 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | 0.015601 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | 0.020388 | | 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.023496 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.028778 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.025583 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.013042 | | 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.011507 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.015997 | | 4 1 1 1 | 3 53 1 4 | 3 221 | 66139 | -0.011399 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.032427 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.015669 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.036766 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.046636 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.042141 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.011386 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.020928 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011330 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.020508 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.015217 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.025093 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.018502 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.017789 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013240 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.014388 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.015212 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.015605 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.032794 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.027071 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.042342 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.035387 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.030036 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.025062 | | 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | 0.018523 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.011330 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.020508 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.015217 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.025093 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.018502 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.017789 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.017847 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.012014 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.020388 | | 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | 0.023496 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.028778 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.025583 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.032427 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.015669 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.036766 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.011286 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012199 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013240 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.020508 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.016310 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.027657 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.021426 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.020526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.192618 Printed all double excitations greater than 0.010767 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= 0.452410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402085 10.941280 2 0.450804 12.267008 3 0.452409 12.310677 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.390200498076069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9551 % Double Excitation Contribution : 8.0449 % ||T1||/||T2|| : 3.3809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.942846 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | 0.058499 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.066471 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.088388 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.086894 | | 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | -0.065314 | | 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | -0.065314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.191786 Printed all double excitations greater than 0.056727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6148 % Double Excitation Contribution : 7.3852 % ||T1||/||T2|| : 3.5413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.540265 | | 2 3 | 2 1 | 97 | | -0.364270 | | 3 2 | 1 1 | 65 | | 0.540265 | | 3 2 | 2 1 | 66 | | -0.364270 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.014310 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.015119 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.016451 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.033262 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.027174 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.042365 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.035266 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.029967 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.024960 | | 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | -0.018446 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.011241 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012142 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.015581 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.030332 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.024486 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.036940 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.030424 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.024697 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.020250 | | 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | -0.015471 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.013183 | | 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | 0.011634 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.011490 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.022408 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.017242 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028646 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.021975 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.021007 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016316 | | 4 1 1 1 | 4 38 4 3 | 52 150 | 57242 | 0.011633 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.046274 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.041843 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.011298 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.020784 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.017731 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | 0.011938 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.015581 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.030332 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.024486 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.036940 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.030424 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.024697 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.020250 | | 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.015471 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.020510 | | 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | 0.023638 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.029029 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.025862 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.013183 | | 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | 0.011634 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.016316 | | 4 1 1 1 | 3 53 1 4 | 3 221 | 66139 | 0.011633 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.032152 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.015548 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.036456 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.046274 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.041843 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.011298 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.020784 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011633 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.021025 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.015497 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.025513 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.018682 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.017932 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013318 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.014310 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.015119 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.016451 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.033262 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.027174 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.042365 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.035266 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.029967 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.024960 | | 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.018446 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.011633 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.021025 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.015497 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.025513 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.018682 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.017932 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.017731 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.011938 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.020510 | | 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | 0.023638 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.029029 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.025862 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.032152 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.015548 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.036456 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.011241 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012142 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.013318 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.011490 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.022408 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.017242 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028646 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.021975 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.021007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.192473 Printed all double excitations greater than 0.010870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7544 % Double Excitation Contribution : 7.2456 % ||T1||/||T2|| : 3.5779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | -0.544140 | | 2 3 | 2 1 | 97 | | 0.360943 | | 3 2 | 1 1 | 65 | | 0.544140 | | 3 2 | 2 1 | 66 | | -0.360943 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.014388 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.015212 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.015605 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.032794 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.027071 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.042342 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.035387 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.030036 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.025062 | | 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | -0.018523 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.011286 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012199 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.015605 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.030439 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.024600 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.037161 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.030643 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.024889 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.020416 | | 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | -0.015601 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.013042 | | 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | 0.011507 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.020508 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.016310 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.027657 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.021426 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.020526 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.015997 | | 4 1 1 1 | 4 38 4 3 | 52 150 | 57242 | 0.011399 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.046636 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.042141 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.011386 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.020928 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.017847 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.012014 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.015605 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.030439 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.024600 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037161 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.030643 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.024889 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.020416 | | 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | 0.015601 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | 0.020388 | | 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.023496 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.028778 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.025583 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.013042 | | 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.011507 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.015997 | | 4 1 1 1 | 3 53 1 4 | 3 221 | 66139 | -0.011399 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.032427 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.015669 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.036766 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.046636 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.042141 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.011386 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.020928 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011330 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.020508 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.015217 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.025093 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.018502 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.017789 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013240 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.014388 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.015212 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.015605 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.032794 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.027071 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.042342 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.035387 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.030036 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.025062 | | 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | 0.018523 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.011330 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.020508 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.015217 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.025093 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.018502 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.017789 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.017847 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.012014 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.020388 | | 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | 0.023496 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.028778 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.025583 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.032427 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.015669 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.036766 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.011286 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012199 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013240 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.020508 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.016310 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.027657 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.021426 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.020526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.192618 Printed all double excitations greater than 0.010767 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= 0.450804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402090 10.941418 2 0.450808 12.267116 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.391801328232646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9612 % Double Excitation Contribution : 8.0388 % ||T1||/||T2|| : 3.3823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.942880 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | 0.058453 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.066423 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.088339 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.086865 | | 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | -0.065285 | | 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | -0.065285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.191793 Printed all double excitations greater than 0.056706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6202 % Double Excitation Contribution : 7.3798 % ||T1||/||T2|| : 3.5427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.540292 | | 2 3 | 2 1 | 97 | | -0.364267 | | 3 2 | 1 1 | 65 | | 0.540292 | | 3 2 | 2 1 | 66 | | -0.364267 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.014307 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.015117 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.016441 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.033243 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.027160 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.042350 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.035256 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.029961 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.024958 | | 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | -0.018445 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.011241 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012141 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.015571 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.030314 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.024472 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.036924 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.030414 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.024692 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.020248 | | 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | -0.015470 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.013180 | | 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | 0.011632 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.011484 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.022399 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.017235 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028637 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.021969 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.021002 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016314 | | 4 1 1 1 | 4 38 4 3 | 52 150 | 57242 | 0.011632 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.046243 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.041826 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.011296 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.020780 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.017729 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | 0.011938 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.015571 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.030314 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.024472 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.036924 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.030414 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.024692 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.020248 | | 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.015470 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.020495 | | 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | 0.023622 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.029013 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.025852 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.013180 | | 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | 0.011632 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.016314 | | 4 1 1 1 | 3 53 1 4 | 3 221 | 66139 | 0.011632 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.032123 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.015536 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.036426 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.046243 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.041826 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.011296 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.020780 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011627 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.021015 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.015490 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.025503 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.018676 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.017928 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013317 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.014307 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.015117 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.016441 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.033243 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.027160 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.042350 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.035256 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.029961 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.024958 | | 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.018445 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.011627 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.021015 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.015490 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.025503 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.018676 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.017928 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.017729 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.011938 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.020495 | | 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | 0.023622 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.029013 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.025852 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.032123 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.015536 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.036426 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.011241 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012141 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.013317 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.011484 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.022399 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.017235 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028637 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.021969 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.021002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.192479 Printed all double excitations greater than 0.010866 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.402090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402105 10.941829 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.440504715515218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0877 % Double Excitation Contribution : 7.9123 % ||T1||/||T2|| : 3.4115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.943537 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | 0.057329 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.065245 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.087157 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | -0.086260 | | 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | -0.064663 | | 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | -0.064663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.191925 Printed all double excitations greater than 0.056258 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.452657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4023282329 10.9479081243 2 0.4478114092 12.1855683094 3 0.4520547760 12.3010361950 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.440281326064195 @@ 4 2 -106.394798149773678 @@ 4 3 -106.390554782927779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0469 % Double Excitation Contribution (+/-): 0.8336 % / 2.1195 % ||T1||/||T2|| : 5.7326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.968848 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.045368 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.044584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.197025 Printed all double excitations greater than 0.034369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3441 % Double Excitation Contribution (+/-): 0.8304 % / 1.8255 % ||T1||/||T2|| : 6.0540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.537601 | | 2 3 | 2 1 | 97 | | -0.384054 | | 3 2 | 1 1 | 65 | | 0.537601 | | 3 2 | 2 1 | 66 | | -0.384054 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.007097 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007507 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.007650 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.016107 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.013311 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.020870 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.017459 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.014862 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012406 | | 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | 0.009173 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.006735 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009044 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014302 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.009520 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.011823 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.014935 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.018019 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.013153 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.014985 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.010310 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.012181 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008541 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010029 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | -0.006676 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | 0.007671 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.006931 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010734 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.008627 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014589 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.011438 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.010933 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008581 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.021465 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.022986 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.018817 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.020768 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009058 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010322 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.007767 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.008814 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.006735 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014302 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.011823 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018019 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.014985 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.012181 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010029 | | 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.007671 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.010116 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.010856 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | 0.011596 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | -0.012503 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.014050 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.015275 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.012184 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.013585 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.006931 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008581 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.015337 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.016005 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.007353 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.007727 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.017240 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.018146 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.021465 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.022986 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.018817 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.020768 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009058 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010322 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009235 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.007351 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008626 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012622 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.008112 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009550 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.007596 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.009185 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006924 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.007097 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007507 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.007650 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.016107 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.013311 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.020870 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.017459 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.014862 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012406 | | 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.009173 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009044 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009235 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.007351 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012622 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.009550 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.009185 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.007767 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.008814 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.010116 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.010856 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | 0.011596 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | -0.012503 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.014050 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.015275 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.012184 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.013585 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.015337 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.016005 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | -0.007353 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.007727 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | -0.017240 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.018146 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006924 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010734 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.008627 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.014589 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.011438 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.010933 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.009520 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.014935 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008626 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.013153 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.008112 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.010310 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.007596 | | 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | 0.006676 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.197326 Printed all double excitations greater than 0.006519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2362 % Double Excitation Contribution (+/-): 0.8661 % / 1.8977 % ||T1||/||T2|| : 5.9314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | -0.555400 | | 2 3 | 2 1 | 97 | | 0.371013 | | 3 2 | 1 1 | 65 | | 0.555400 | | 3 2 | 2 1 | 66 | | -0.371013 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.007354 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007766 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008422 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017056 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.013951 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.021768 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018143 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.015424 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012854 | | 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | 0.009501 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.007031 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009719 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014896 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.010116 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.012304 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.015804 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.018680 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.013881 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.015524 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.010859 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.012565 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008983 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010344 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | -0.007045 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | 0.007909 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.006707 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011283 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.008748 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014525 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.011227 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.010733 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008363 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.022272 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.023816 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.019495 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.021508 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009374 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010681 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.008030 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.009111 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.007031 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.014896 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.012304 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018680 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.015524 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.012565 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010344 | | 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | -0.007909 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | 0.009864 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | -0.010528 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | -0.011307 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | 0.012126 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.013660 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.014813 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.011799 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.013158 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.006707 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008363 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.015929 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.016582 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.007639 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.008013 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.017902 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.018796 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.022272 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.023816 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.019495 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.021508 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009374 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010681 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009133 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.007192 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008798 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012358 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.008177 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009233 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.007750 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.008889 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006654 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.007354 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007766 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.008422 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.017056 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.013951 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.021768 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.018143 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.015424 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012854 | | 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | -0.009501 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009719 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.009133 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.007192 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.012358 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.009233 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.008889 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.008030 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.009111 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.009864 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.010528 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | 0.011307 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | -0.012126 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.013660 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.014813 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.011799 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.013158 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.015929 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.016582 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.007639 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.008013 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.017902 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.018796 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006654 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.011283 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.008748 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014525 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.011227 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010733 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.010116 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.015804 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008798 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.013881 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008177 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.010859 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007750 | | 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | -0.007045 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.197217 Printed all double excitations greater than 0.006650 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= 0.452055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402322 10.947741 2 0.447806 12.185430 3 0.452050 12.300896 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.390559943531898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0469 % Double Excitation Contribution (+/-): 0.8336 % / 2.1195 % ||T1||/||T2|| : 5.7326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.968848 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.045368 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.044584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.197025 Printed all double excitations greater than 0.034369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3441 % Double Excitation Contribution (+/-): 0.8304 % / 1.8255 % ||T1||/||T2|| : 6.0540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.537601 | | 2 3 | 2 1 | 97 | | -0.384054 | | 3 2 | 1 1 | 65 | | 0.537601 | | 3 2 | 2 1 | 66 | | -0.384054 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.007097 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007507 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.007650 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.016107 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.013311 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.020870 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.017459 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.014862 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012406 | | 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | 0.009173 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.006735 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009044 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014302 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.009520 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.011823 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.014935 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.018019 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.013153 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.014985 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.010310 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.012181 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008541 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010029 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | -0.006676 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | 0.007671 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.006931 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010734 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.008627 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014589 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.011438 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.010933 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008581 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.021465 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.022986 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.018817 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.020768 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009058 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010322 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.007767 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.008814 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.006735 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014302 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.011823 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018019 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.014985 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.012181 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010029 | | 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.007671 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.010116 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.010856 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | 0.011596 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | -0.012503 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.014050 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.015275 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.012184 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.013585 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.006931 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008581 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.015337 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.016005 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.007353 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.007727 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.017240 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.018146 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.021465 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.022986 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.018817 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.020768 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009058 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010322 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009235 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.007351 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008626 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012622 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.008112 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009550 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.007596 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.009185 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006924 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.007097 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007507 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.007650 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.016107 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.013311 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.020870 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.017459 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.014862 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012406 | | 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.009173 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009044 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009235 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.007351 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012622 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.009550 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.009185 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.007767 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.008814 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.010116 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.010856 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | 0.011596 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | -0.012503 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.014050 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.015275 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.012184 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.013585 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.015337 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.016005 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | -0.007353 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.007727 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | -0.017240 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.018146 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006924 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010734 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.008627 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.014589 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.011438 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.010933 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.009520 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.014935 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008626 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.013153 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.008112 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.010310 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.007596 | | 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | 0.006676 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.197326 Printed all double excitations greater than 0.006519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2362 % Double Excitation Contribution (+/-): 0.8661 % / 1.8977 % ||T1||/||T2|| : 5.9314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | -0.555400 | | 2 3 | 2 1 | 97 | | 0.371013 | | 3 2 | 1 1 | 65 | | 0.555400 | | 3 2 | 2 1 | 66 | | -0.371013 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.007354 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007766 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008422 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017056 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.013951 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.021768 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018143 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.015424 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012854 | | 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | 0.009501 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.007031 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009719 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014896 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.010116 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.012304 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.015804 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.018680 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.013881 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.015524 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.010859 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.012565 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008983 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010344 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | -0.007045 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | 0.007909 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.006707 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011283 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.008748 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014525 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.011227 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.010733 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008363 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.022272 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.023816 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.019495 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.021508 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009374 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010681 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.008030 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.009111 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.007031 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.014896 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.012304 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018680 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.015524 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.012565 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010344 | | 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | -0.007909 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | 0.009864 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | -0.010528 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | -0.011307 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | 0.012126 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.013660 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.014813 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.011799 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.013158 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.006707 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008363 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.015929 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.016582 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.007639 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.008013 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.017902 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.018796 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.022272 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.023816 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.019495 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.021508 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009374 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010681 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009133 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.007192 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008798 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012358 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.008177 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009233 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.007750 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.008889 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006654 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.007354 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007766 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.008422 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.017056 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.013951 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.021768 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.018143 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.015424 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012854 | | 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | -0.009501 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009719 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.009133 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.007192 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.012358 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.009233 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.008889 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.008030 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.009111 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.009864 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.010528 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | 0.011307 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | -0.012126 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.013660 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.014813 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.011799 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.013158 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.015929 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.016582 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.007639 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.008013 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.017902 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.018796 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006654 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.011283 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.008748 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014525 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.011227 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010733 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.010116 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.015804 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008798 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.013881 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008177 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.010859 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007750 | | 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | -0.007045 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.197217 Printed all double excitations greater than 0.006650 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= 0.447806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402338 10.948175 2 0.447819 12.185780 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.394790383831833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0520 % Double Excitation Contribution (+/-): 0.8321 % / 2.1159 % ||T1||/||T2|| : 5.7377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.968876 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.045311 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.044551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.197030 Printed all double excitations greater than 0.034340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3489 % Double Excitation Contribution (+/-): 0.8286 % / 1.8225 % ||T1||/||T2|| : 6.0597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.537631 | | 2 3 | 2 1 | 97 | | -0.384051 | | 3 2 | 1 1 | 65 | | 0.537631 | | 3 2 | 2 1 | 66 | | -0.384051 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.007094 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007505 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.007638 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.016087 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.013296 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.020851 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.017448 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.014855 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012403 | | 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | 0.009172 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.006723 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009029 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014281 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.009505 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.011808 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.014917 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.018000 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.013141 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.014974 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.010303 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.012174 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008538 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.010026 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | -0.006674 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | 0.007669 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.006928 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010723 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.008619 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014579 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.011433 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.010929 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008580 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.021429 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.022950 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.018799 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.020749 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009054 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.010318 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.007764 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.008811 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.006723 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014281 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.011808 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018000 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.014974 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.012174 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010026 | | 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.007669 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.010100 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.010837 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | 0.011579 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | -0.012483 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.014034 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.015255 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.012174 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.013574 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.006928 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008580 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.015303 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.015971 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.007339 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.007713 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.017205 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.018111 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.021429 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.022950 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.018799 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.020749 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009054 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010318 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009224 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.007344 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008617 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012612 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.008106 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009544 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.007591 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.009181 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.006923 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.007094 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007505 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.007638 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.016087 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.013296 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.020851 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.017448 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.014855 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012403 | | 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.009172 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009029 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009224 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.007344 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012612 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.009544 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.009181 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.007764 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.008811 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.010100 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.010837 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | 0.011579 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | -0.012483 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.014034 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.015255 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.012174 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.013574 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.015303 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.015971 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | -0.007339 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.007713 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | -0.017205 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.018111 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006923 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010723 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.008619 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.014579 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.011433 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.010929 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.009505 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.014917 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008617 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.013141 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.008106 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.010303 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.007591 | | 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | 0.006674 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.197331 Printed all double excitations greater than 0.006513 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.402338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402344 10.948344 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.440265295990798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0986 % Double Excitation Contribution (+/-): 0.8185 % / 2.0828 % ||T1||/||T2|| : 5.7850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.969109 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.044724 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | 0.044245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.197077 Printed all double excitations greater than 0.034067 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.4544367606 Total MP2 energy: -106.8306660682 Total CC2 energy: -106.8345774842 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1928317 | 5.24722 | 42321.674 | 92.46 | | ^1A1 | 2 | 0.2700590 | 7.34868 | 59271.103 | 92.35 | | ^1A1 | 3 | 0.2994731 | 8.14908 | 65726.742 | 92.30 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1896820 | 5.16151 | 41630.391 | 97.72 | | ^3A1 | 2 | 0.2679297 | 7.29074 | 58803.767 | 97.29 | | ^3A1 | 3 | 0.2984109 | 8.12017 | 65493.616 | 96.95 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2647503 | 7.20422 | 58105.965 | 92.49 | | ^1B1 | 2 | 0.3335560 | 9.07652 | 73207.084 | 92.30 | | ^1B1 | 3 | 0.3515706 | 9.56672 | 77160.836 | 93.10 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2638576 | 7.17993 | 57910.045 | 97.28 | | ^3B1 | 2 | 0.3326984 | 9.05318 | 73018.853 | 97.15 | | ^3B1 | 3 | 0.3490950 | 9.49936 | 76617.506 | 97.71 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2647503 | 7.20422 | 58105.965 | 92.49 | | ^1B2 | 2 | 0.3335560 | 9.07652 | 73207.084 | 92.30 | | ^1B2 | 3 | 0.3515706 | 9.56672 | 77160.836 | 93.10 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2638576 | 7.17993 | 57910.045 | 97.28 | | ^3B2 | 2 | 0.3326984 | 9.05318 | 73018.853 | 97.15 | | ^3B2 | 3 | 0.3490950 | 9.49936 | 76617.506 | 97.71 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3672404 | 9.99312 | 80599.960 | 92.53 | | ^1A2 | 2 | 0.4210196 | 11.45653 | 92403.125 | 92.96 | | ^1A2 | 3 | 0.4223229 | 11.49199 | 92689.154 | 93.08 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3676077 | 10.00311 | 80680.565 | 97.18 | | ^3A2 | 2 | 0.4192201 | 11.40756 | 92008.184 | 97.38 | | ^3A2 | 3 | 0.4221212 | 11.48650 | 92644.900 | 97.27 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.6417457477 2 ^1A1 -106.5645184656 3 ^1A1 -106.5351044086 1 ^3A1 -106.6448954621 2 ^3A1 -106.5666478072 3 ^3A1 -106.5361666112 1 ^1B1 -106.5698272240 2 ^1B1 -106.5010214636 3 ^1B1 -106.4830068427 1 ^3B1 -106.5707199035 2 ^3B1 -106.5018791058 3 ^3B1 -106.4854824392 1 ^1B2 -106.5698272240 2 ^1B2 -106.5010214636 3 ^1B2 -106.4830068427 1 ^3B2 -106.5707199035 2 ^3B2 -106.5018791058 3 ^3B2 -106.4854824392 1 ^1A2 -106.4673370425 2 ^1A2 -106.4135578625 3 ^1A2 -106.4122546200 1 ^3A2 -106.4669697784 2 ^3A2 -106.4153573488 3 ^3A2 -106.4124562569 Total SCF energy: -106.4544367606 Total RSTAR energy: -106.8345774842 Total CCSD energy: -106.8325524744 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2256265 | 6.13961 | 49519.298 | 95.45 | | ^1A1 | 2 | 0.3070256 | 8.35459 | 67384.322 | 95.53 | | ^1A1 | 3 | 0.3420992 | 9.30899 | 75082.095 | 95.71 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2152301 | 5.85671 | 47237.536 | 98.60 | | ^3A1 | 2 | 0.3016822 | 8.20919 | 66211.590 | 98.53 | | ^3A1 | 3 | 0.3405350 | 9.26643 | 74738.793 | 98.47 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2991605 | 8.14057 | 65658.145 | 95.64 | | ^1B1 | 2 | 0.3716011 | 10.11178 | 81557.021 | 95.67 | | ^1B1 | 3 | 0.3779127 | 10.28353 | 82942.255 | 95.53 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2969561 | 8.08059 | 65174.319 | 98.53 | | ^3B1 | 2 | 0.3699789 | 10.06764 | 81200.985 | 98.51 | | ^3B1 | 3 | 0.3723184 | 10.13130 | 81714.433 | 98.61 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2991605 | 8.14057 | 65658.145 | 95.64 | | ^1B2 | 2 | 0.3716011 | 10.11178 | 81557.021 | 95.67 | | ^1B2 | 3 | 0.3779127 | 10.28353 | 82942.255 | 95.53 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2969561 | 8.08059 | 65174.319 | 98.53 | | ^3B2 | 2 | 0.3699789 | 10.06764 | 81200.985 | 98.51 | | ^3B2 | 3 | 0.3723184 | 10.13130 | 81714.433 | 98.61 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4035760 | 10.98186 | 88574.686 | 95.61 | | ^1A2 | 2 | 0.4515462 | 12.28720 | 99102.926 | 95.75 | | ^1A2 | 3 | 0.4531044 | 12.32960 | 99444.912 | 95.90 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4037277 | 10.98599 | 88607.990 | 98.46 | | ^3A2 | 2 | 0.4479326 | 12.18887 | 98309.849 | 98.62 | | ^3A2 | 3 | 0.4526569 | 12.31742 | 99346.708 | 98.56 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.6069259505 2 ^1A1 -106.5255269079 3 ^1A1 -106.4904532761 1 ^3A1 -106.6173224241 2 ^3A1 -106.5308702678 3 ^3A1 -106.4920174747 1 ^1B1 -106.5333919493 2 ^1B1 -106.4609513400 3 ^1B1 -106.4546397512 1 ^3B1 -106.5355964232 2 ^3B1 -106.4625735618 3 ^3B1 -106.4602341190 1 ^1B2 -106.5333919493 2 ^1B2 -106.4609513400 3 ^1B2 -106.4546397512 1 ^3B2 -106.5355964232 2 ^3B2 -106.4625735618 3 ^3B2 -106.4602341190 1 ^1A2 -106.4289765052 2 ^1A2 -106.3810063137 3 ^1A2 -106.3794481126 1 ^3A2 -106.4288247627 2 ^3A2 -106.3846198387 3 ^3A2 -106.3798955637 Total SCF energy: -106.4544367606 Total RSTAR energy: -106.8325524744 Total CC3 energy: -106.8426095590 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2230736 | 6.07014 | 48959.001 | 91.82 | | ^1A1 | 2 | 0.3052171 | 8.30538 | 66987.404 | 92.04 | | ^1A1 | 3 | 0.3405891 | 9.26790 | 74750.677 | 92.24 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2157500 | 5.87086 | 47351.647 | 97.62 | | ^3A1 | 2 | 0.3012085 | 8.19630 | 66107.623 | 97.30 | | ^3A1 | 3 | 0.3392385 | 9.23115 | 74454.241 | 97.04 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2980755 | 8.11105 | 65420.020 | 92.30 | | ^1B1 | 2 | 0.3703703 | 10.07829 | 81286.890 | 92.17 | | ^1B1 | 3 | 0.3768745 | 10.25528 | 82714.383 | 92.41 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2963045 | 8.06285 | 65031.310 | 97.34 | | ^3B1 | 2 | 0.3689877 | 10.04067 | 80983.432 | 97.19 | | ^3B1 | 3 | 0.3727288 | 10.14247 | 81804.509 | 97.54 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2980755 | 8.11105 | 65420.020 | 92.30 | | ^1B2 | 2 | 0.3703703 | 10.07829 | 81286.890 | 92.17 | | ^1B2 | 3 | 0.3768745 | 10.25528 | 82714.383 | 92.41 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2963045 | 8.06285 | 65031.310 | 97.34 | | ^3B2 | 2 | 0.3689877 | 10.04067 | 80983.432 | 97.19 | | ^3B2 | 3 | 0.3727288 | 10.14247 | 81804.509 | 97.54 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4021048 | 10.94183 | 88251.811 | 92.09 | | ^1A2 | 2 | 0.4508082 | 12.26712 | 98940.969 | 92.62 | | ^1A2 | 3 | 0.4524091 | 12.31068 | 99292.311 | 92.75 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4023443 | 10.94834 | 88304.358 | 97.10 | | ^3A2 | 2 | 0.4478192 | 12.18578 | 98284.947 | 97.35 | | ^3A2 | 3 | 0.4520496 | 12.30090 | 99213.422 | 97.24 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.6195359368 2 ^1A1 -106.5373924853 3 ^1A1 -106.5020204100 1 ^3A1 -106.6268595769 2 ^3A1 -106.5414010621 3 ^3A1 -106.5033710735 1 ^1B1 -106.5445340110 2 ^1B1 -106.4722392343 3 ^1B1 -106.4657350961 1 ^3B1 -106.5463051070 2 ^3B1 -106.4736218914 3 ^3B1 -106.4698807881 1 ^1B2 -106.5445340110 2 ^1B2 -106.4722392343 3 ^1B2 -106.4657350961 1 ^3B2 -106.5463051070 2 ^3B2 -106.4736218914 3 ^3B2 -106.4698807881 1 ^1A2 -106.4405047155 2 ^1A2 -106.3918013282 3 ^1A2 -106.3902004981 1 ^3A2 -106.4402652960 2 ^3A2 -106.3947903838 3 ^3A2 -106.3905599435 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 84054.688 21142.437 Date and time (Linux) : Thu Jan 23 04:08:59 2020 Host name : cribbar001 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 23 hours 21 minutes 3 seconds Total wall time used in DALTON: 5 hours 52 minutes 25 seconds Date and time (Linux) : Thu Jan 23 04:08:59 2020 Host name : cribbar001