************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Thu Jan 23 07:32:34 2020 Host name : nazare089.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 3.500 ******************************************************************* *********** 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 0.94393912 Isotope 1 3 : 0.00000000 0.00000000 -2.55606088 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 12.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.5560608760 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9439391240 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 1.852120 0.000000 Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.852120 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 17.576459 0.000000 1.000000 0.000000 IC 17.576459 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 28753.17 MHz ( 0.959103 cm-1) @ Nuclear repulsion energy : 7.714285714286 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 0.82726949 2.10270917 7.01388281 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.43 seconds Total CPU time used in HERMIT: 4.74 seconds Total wall time used in HERMIT: 1.20 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 -26.382997 -2.483467 -1.598781 -0.729630 -0.183903 -0.110422 Huckel EWMO eigenvalues for symmetry : 2 -0.734036 -0.125964 Huckel EWMO eigenvalues for symmetry : 3 -0.734036 -0.125964 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 23 07:32:35 2020 Host name : nazare089.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.20 seconds WALL time used in FORMSUP is 0.62 seconds @ 1 -106.865714705 1.83D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.975075 @ MULPOP Li 0.91; F -0.91; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.944412604 9.94D-01 -7.87D-02 4 1 1 0 Virial theorem: -V/T = 2.017951 @ MULPOP Li 0.64; F -0.64; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.972973608 8.20D-02 -2.86D-02 4 1 1 0 Virial theorem: -V/T = 2.002598 @ MULPOP Li 0.65; F -0.65; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.973565384 2.22D-02 -5.92D-04 4 1 1 0 Virial theorem: -V/T = 2.001354 @ MULPOP Li 0.64; F -0.64; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -106.973619078 4.26D-03 -5.37D-05 4 1 1 0 Virial theorem: -V/T = 2.001554 @ MULPOP Li 0.64; F -0.64; ----------------------------------------------------------------------------- @ 6 -106.973623009 1.05D-03 -3.93D-06 4 1 1 0 Virial theorem: -V/T = 2.001541 @ MULPOP Li 0.64; F -0.64; ----------------------------------------------------------------------------- @ 7 -106.973623212 2.35D-04 -2.03D-07 4 1 1 0 Virial theorem: -V/T = 2.001539 @ MULPOP Li 0.64; F -0.64; ----------------------------------------------------------------------------- @ 8 -106.973623220 6.47D-05 -8.49D-09 4 1 1 0 Virial theorem: -V/T = 2.001542 @ MULPOP Li 0.64; F -0.64; ----------------------------------------------------------------------------- @ 9 -106.973623221 8.67D-06 -8.86D-10 4 1 1 0 Virial theorem: -V/T = 2.001541 @ MULPOP Li 0.64; F -0.64; ----------------------------------------------------------------------------- @ 10 -106.973623221 1.17D-06 -1.80D-11 4 1 1 0 Virial theorem: -V/T = 2.001541 @ MULPOP Li 0.64; F -0.64; ----------------------------------------------------------------------------- @ 11 -106.973623221 3.69D-07 -3.41D-13 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.973623220915 3.69D-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 -26.09157895 -2.47634710 -1.34502332 -0.46206203 -0.01610850 0.04521663 0.05464599 0.12907761 0.16122117 0.17417349 0.22884630 0.32734153 0.40529924 0.44483337 0.48465109 0.50011334 0.62340930 0.66036759 0.79933710 0.83121420 0.97697862 1.07958223 1.21556884 1.22203531 2 B1 -0.44654759 0.02824598 0.09665098 0.19719853 0.27193450 0.45178330 0.47664929 0.57960458 0.64648212 0.90985128 0.98864155 1.22914973 1.32629901 1.34081875 1.43183453 1.44324520 1.96580731 2.42054591 2.65539159 4.27851113 4.73804182 3 B2 -0.44654759 0.02824598 0.09665098 0.19719853 0.27193450 0.45178330 0.47664929 0.57960458 0.64648212 0.90985128 0.98864155 1.22914973 1.32629901 1.34081875 1.43183453 1.44324520 1.96580731 2.42054591 2.65539159 4.27851113 4.73804182 4 A2 0.16122117 0.44483337 0.50011334 0.97697862 1.21556884 1.22203531 1.33445646 1.94830827 2.02423601 4.82184404 5.65107094 12.16249981 12.16506384 15.21456483 15.49794010 31.69430025 E(LUMO) : -0.01610850 au (symmetry 1) - E(HOMO) : -0.44654759 au (symmetry 2) ------------------------------------------ gap : 0.43043909 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.659 0.984 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.973623220915 @ Nuclear repulsion: 7.714285714286 @ Electronic energy: -114.687908935200 @ Final gradient norm: 0.000000368972 Date and time (Linux) : Thu Jan 23 07:32:36 2020 Host name : nazare089.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 23Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0000 1.0038 -0.0158 0.0070 -0.0036 0.0409 0.0394 2 Li :s 0.0000 0.0107 0.0239 -0.1024 -0.1354 -0.0730 0.0520 3 Li :s 0.0001 0.0238 0.0253 -0.3458 -6.5338 26.4706 24.1129 4 Li :s 0.0000 -0.0012 0.0293 0.3479 11.4366 -47.4931 -42.7273 5 Li :s -0.0000 0.0001 -0.0013 -0.0099 -1.8975 4.8236 4.6804 6 Li :pz 0.0000 -0.0217 0.0103 -0.0443 0.0281 0.0312 0.0124 7 Li :pz 0.0002 0.0417 0.0276 -0.0917 0.1113 -0.1959 0.2495 8 Li :pz -0.0000 0.0031 0.0055 0.0174 0.1128 1.0959 -0.5031 9 Li :pz 0.0000 -0.0007 -0.0007 0.0056 0.3588 -1.1099 0.9596 10 Li :dxx 0.0000 -0.0002 -0.0014 0.0013 0.0243 -0.0754 0.0071 11 Li :dyy 0.0000 -0.0002 -0.0014 0.0013 0.0243 -0.0754 0.0071 12 Li :dzz -0.0000 -0.0014 0.0033 -0.0057 -0.0099 -0.0011 -0.1633 13 Li :dxx -0.0000 -0.0052 -0.0066 0.0286 -0.1131 0.3768 -0.0144 14 Li :dyy -0.0000 -0.0052 -0.0066 0.0286 -0.1131 0.3768 -0.0144 15 Li :dzz 0.0002 -0.0070 0.0053 -0.0257 0.0377 -0.0079 0.7825 16 Li :dxx -0.0000 -0.0001 -0.0044 -0.0490 -1.2385 5.1390 4.7939 17 Li :dyy -0.0000 -0.0001 -0.0044 -0.0490 -1.2385 5.1390 4.7939 18 Li :dzz -0.0000 -0.0000 -0.0005 -0.0214 -1.3130 5.2540 4.4319 19 Li :fxxz 0.0000 -0.0027 -0.0014 0.0074 -0.0010 0.0152 -0.0104 20 Li :fyyz 0.0000 -0.0027 -0.0014 0.0074 -0.0010 0.0152 -0.0104 22 Li :fxxz -0.0000 -0.0037 -0.0017 -0.0018 0.0046 -0.0229 0.0159 23 Li :fyyz -0.0000 -0.0037 -0.0017 -0.0018 0.0046 -0.0229 0.0159 24 Li :fzzz 0.0000 -0.0036 0.0008 0.0068 0.0051 -0.0418 0.0310 25 Li :g500 0.0000 0.0002 0.0002 -0.0017 0.0059 -0.0173 0.0108 26 Li :g500 0.0000 0.0005 0.0004 -0.0034 0.0117 -0.0345 0.0216 27 Li :g500 -0.0000 0.0007 -0.0005 0.0017 0.0003 -0.0075 -0.0379 28 Li :g500 0.0000 0.0002 0.0002 -0.0017 0.0059 -0.0173 0.0108 29 Li :g500 -0.0000 0.0007 -0.0005 0.0017 0.0003 -0.0075 -0.0379 30 Li :g500 -0.0000 0.0004 0.0004 0.0016 -0.0056 0.0064 -0.0458 31 F :s 1.0018 -0.0001 -0.0082 0.0001 0.0001 0.0005 -0.0002 32 F :s 0.0068 0.0077 0.9406 0.0560 0.0204 0.0297 -0.0393 34 F :s -0.0025 -0.0011 -0.0139 -0.0007 0.0059 -0.0378 0.0330 35 F :s -0.0034 0.0018 -0.0082 0.0243 -0.0139 0.2355 -0.2023 36 F :pz -0.0021 -0.0054 -0.0156 0.9090 -0.0366 -0.0312 -0.0069 37 F :pz 0.0011 0.0016 0.0028 -0.0002 0.0047 -0.0180 0.0151 38 F :pz 0.0011 -0.0053 -0.0131 -0.0386 -0.0196 0.0819 -0.0681 39 F :pz 0.0006 0.0002 0.0104 0.0587 0.0101 -0.1100 0.0912 46 F :dxx 0.0002 -0.0002 0.0063 0.0030 0.0004 -0.0122 0.0095 47 F :dyy 0.0002 -0.0002 0.0063 0.0030 0.0004 -0.0122 0.0095 48 F :dzz 0.0002 0.0010 0.0079 -0.0034 0.0016 -0.0123 0.0085 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0418 -0.0000 0.0802 0.0051 0.0387 0.0067 0.0000 2 Li :s -0.0431 -0.0000 0.3334 -0.0471 0.0418 0.2856 0.0000 3 Li :s -27.2529 0.0000 58.7232 11.9968 43.2316 -57.5718 -0.0000 4 Li :s 47.6576 -0.0000-100.7888 -19.9508 -74.2210 101.2979 0.0000 5 Li :s -3.7093 0.0000 6.5847 1.4146 3.8930 -4.8188 -0.0000 6 Li :pz 0.0311 0.0000 -0.0361 -0.0114 0.0985 -0.0056 -0.0000 7 Li :pz -0.2655 -0.0000 -0.8385 1.6854 1.2973 1.3122 0.0000 8 Li :pz 1.5820 -0.0000 1.4028 -2.2193 -1.7091 -1.1191 0.0000 9 Li :pz -0.9304 0.0000 -0.5847 0.7126 0.5483 0.3110 -0.0000 10 Li :dxx 0.1492 -0.3908 -0.0568 0.2512 -0.1476 -0.3382 0.8420 11 Li :dyy 0.1492 0.3908 -0.0568 0.2512 -0.1476 -0.3382 -0.8420 12 Li :dzz -0.1830 0.0000 -0.0846 -0.5475 0.4948 0.0905 -0.0000 13 Li :dxx -0.6856 1.7505 0.3397 -1.1960 0.7818 1.4141 -3.9085 14 Li :dyy -0.6856 -1.7505 0.3397 -1.1960 0.7818 1.4141 3.9085 15 Li :dzz 0.7909 -0.0000 0.4141 3.0902 -2.2641 -0.0555 0.0000 16 Li :dxx -5.0998 -0.8905 11.7345 2.7131 8.8153 -12.9243 0.8452 17 Li :dyy -5.0998 0.8905 11.7345 2.7131 8.8153 -12.9243 -0.8452 18 Li :dzz -5.9867 0.0000 11.5847 1.1770 9.6087 -12.4345 -0.0000 19 Li :fxxz 0.0287 -0.0164 0.0333 -0.0304 -0.0512 -0.0246 -0.0725 20 Li :fyyz 0.0287 0.0164 0.0333 -0.0304 -0.0512 -0.0246 0.0725 21 Li :fzzz 0.0208 -0.0000 0.0239 0.0280 -0.0343 0.0077 0.0000 22 Li :fxxz -0.0763 0.0509 -0.0736 -0.0855 0.1220 -0.1018 0.2835 23 Li :fyyz -0.0763 -0.0509 -0.0736 -0.0855 0.1220 -0.1018 -0.2835 24 Li :fzzz -0.0478 0.0000 -0.0957 0.2611 0.1572 0.3206 -0.0000 25 Li :g500 0.0414 -0.1335 -0.0018 0.0896 -0.0439 -0.1247 0.2939 26 Li :g500 0.0827 0.0000 -0.0035 0.1792 -0.0879 -0.2495 -0.0000 27 Li :g500 -0.0285 -0.1328 -0.0120 -0.1224 0.1348 -0.1237 0.2896 28 Li :g500 0.0414 0.1335 -0.0018 0.0896 -0.0439 -0.1247 -0.2939 29 Li :g500 -0.0285 0.1328 -0.0120 -0.1224 0.1348 -0.1237 -0.2896 30 Li :g500 -0.0706 0.0000 -0.0154 -0.1631 0.1909 0.0489 -0.0000 31 F :s 0.0020 -0.0000 0.0013 -0.0016 -0.0054 -0.0107 0.0000 32 F :s -0.0476 -0.0000 -0.0088 0.1334 -0.1248 -0.0839 0.0000 33 F :s -0.0211 -0.0000 -0.0189 0.0626 0.0529 0.1387 -0.0000 34 F :s 0.0194 0.0000 -0.0549 0.4247 0.0309 0.3812 -0.0000 35 F :s -0.0013 0.0000 0.3608 -2.3197 -0.5926 -2.7124 -0.0000 36 F :pz 0.0828 -0.0000 0.0669 0.0362 0.1592 0.0695 -0.0000 37 F :pz 0.0220 0.0000 -0.0239 0.1079 -0.0261 0.0391 0.0000 38 F :pz -0.1040 -0.0000 0.1037 -0.5086 0.1181 -0.1852 0.0000 39 F :pz 0.0938 -0.0000 -0.1343 1.1367 0.1007 0.9058 0.0000 43 F :dxx -0.0012 -0.0003 -0.0014 0.0058 0.0038 0.0108 -0.0000 44 F :dyy -0.0012 0.0003 -0.0014 0.0058 0.0038 0.0108 0.0000 46 F :dxx -0.0084 -0.0025 -0.0212 0.1259 0.0463 0.1727 -0.0036 47 F :dyy -0.0084 0.0025 -0.0212 0.1259 0.0463 0.1727 0.0036 48 F :dzz -0.0147 -0.0000 -0.0262 0.0861 0.0472 0.1488 0.0000 52 F :fxxz 0.0092 -0.0001 -0.0099 0.0499 -0.0085 0.0198 0.0005 53 F :fyyz 0.0092 0.0001 -0.0099 0.0499 -0.0085 0.0198 -0.0005 54 F :fzzz 0.0110 0.0000 -0.0101 0.0526 -0.0120 0.0191 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.0150 -0.0192 -0.0689 -0.0322 0.1092 0.0327 -0.0000 2 Li :px -0.0350 -0.1657 0.2747 0.0147 1.6615 0.1967 0.0000 3 Li :px -0.0372 0.4382 -2.0510 -0.6384 -2.7744 -0.1895 0.0000 4 Li :px 0.0033 -1.2025 1.3253 0.2445 0.9741 0.0517 -0.0000 5 Li :dxz -0.0197 0.1231 0.1574 -0.8182 0.2034 -1.4917 0.0000 6 Li :dxz 0.0400 -0.5359 -0.6594 3.6941 -1.0453 6.8850 -0.0000 7 Li :dxz -0.0435 0.2851 0.4786 -1.7934 0.2316 -1.5456 0.0000 8 Li :fxxx 0.0004 0.0087 -0.0286 0.0009 -0.0749 -0.0374 0.0802 9 Li :fxyy 0.0004 0.0087 -0.0286 0.0009 -0.0749 -0.0374 -0.2406 10 Li :fxzz -0.0038 0.0085 -0.0253 -0.0467 -0.0776 0.1219 0.0000 11 Li :fxxx 0.0021 -0.0223 0.0631 -0.0070 0.1895 0.1287 -0.2619 12 Li :fxyy 0.0021 -0.0223 0.0631 -0.0070 0.1895 0.1287 0.7856 13 Li :fxzz -0.0065 -0.0183 0.0574 0.1144 0.1936 -0.5233 0.0000 14 Li :g500 -0.0032 0.0418 0.0512 -0.2801 0.0725 -0.5202 0.0075 15 Li :g500 -0.0032 0.0418 0.0512 -0.2801 0.0725 -0.5202 -0.0224 16 Li :g500 -0.0057 0.0423 0.0516 -0.2840 0.0737 -0.5238 0.0000 17 F :px -0.9234 0.0579 0.0724 0.1863 -0.0532 -0.0200 0.0000 18 F :px 0.0040 -0.0025 0.0009 0.0645 0.0060 0.0079 -0.0000 19 F :px 0.0208 0.0119 -0.0058 -0.3149 -0.0306 -0.0279 -0.0000 20 F :px -0.0678 0.0039 0.0132 0.1906 -0.0129 0.1257 -0.0000 23 F :dxz 0.0076 0.0022 0.0031 -0.0132 -0.0061 -0.0253 0.0000 27 F :fxxx -0.0026 -0.0012 0.0006 0.0330 0.0028 0.0035 0.0001 28 F :fxyy -0.0026 -0.0012 0.0006 0.0330 0.0028 0.0035 -0.0002 29 F :fxzz -0.0037 -0.0016 0.0008 0.0360 0.0048 0.0005 -0.0000 Orbital 8 9 10 11 1 Li :px 0.1205 -0.3214 0.0088 -0.0537 2 Li :px 0.2702 0.2829 -0.3720 -0.1270 3 Li :px 0.5820 -2.3145 -0.1947 -0.0516 4 Li :px -0.1648 0.6274 0.0505 0.0084 5 Li :dxz -1.1926 -0.1628 -0.1942 -3.1137 6 Li :dxz 5.5161 1.1266 0.2781 11.6765 7 Li :dxz -0.7333 -0.1394 -0.6417 -1.3558 8 Li :fxxx 0.0984 -0.1499 0.0207 -0.0166 9 Li :fxyy 0.0984 -0.1499 0.0207 -0.0166 10 Li :fxzz -0.2148 -0.2450 -0.1040 0.1508 11 Li :fxxx -0.3125 0.4139 0.0685 0.0379 12 Li :fxyy -0.3125 0.4139 0.0685 0.0379 13 Li :fxzz 0.7554 0.7447 -0.5175 0.0659 14 Li :g500 -0.4032 -0.0659 -0.0645 -1.0700 15 Li :g500 -0.4032 -0.0659 -0.0645 -1.0700 16 Li :g500 -0.4165 -0.0713 -0.1147 -1.0854 17 F :px -0.2593 -0.0895 -0.4197 0.1193 18 F :px -0.0935 -0.0339 0.9557 -0.1976 19 F :px 0.3803 0.1310 -4.3416 0.8819 20 F :px -0.7818 -0.3288 3.0943 -0.6161 23 F :dxz -0.0159 -0.0022 -0.0429 -0.0051 24 F :fxxx -0.0005 0.0001 0.0189 -0.0032 25 F :fxyy -0.0005 0.0001 0.0189 -0.0032 26 F :fxzz -0.0023 -0.0012 0.0171 -0.0037 27 F :fxxx -0.0388 -0.0135 0.4411 -0.0878 28 F :fxyy -0.0388 -0.0135 0.4411 -0.0878 29 F :fxzz -0.0304 -0.0090 0.4492 -0.0890 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.0150 -0.0192 -0.0689 -0.0322 0.1092 0.0327 -0.0000 2 Li :py -0.0350 -0.1657 0.2747 0.0147 1.6615 0.1967 0.0000 3 Li :py -0.0372 0.4382 -2.0510 -0.6384 -2.7744 -0.1895 0.0000 4 Li :py 0.0033 -1.2025 1.3253 0.2445 0.9741 0.0517 -0.0000 5 Li :dyz -0.0197 0.1231 0.1574 -0.8182 0.2034 -1.4917 -0.0000 6 Li :dyz 0.0400 -0.5359 -0.6594 3.6941 -1.0453 6.8850 0.0000 7 Li :dyz -0.0435 0.2851 0.4786 -1.7934 0.2316 -1.5456 0.0000 8 Li :fxxy 0.0004 0.0087 -0.0286 0.0009 -0.0749 -0.0374 -0.2406 9 Li :fyyy 0.0004 0.0087 -0.0286 0.0009 -0.0749 -0.0374 0.0802 10 Li :fyzz -0.0038 0.0085 -0.0253 -0.0467 -0.0776 0.1219 -0.0000 11 Li :fxxy 0.0021 -0.0223 0.0631 -0.0070 0.1895 0.1287 0.7856 12 Li :fyyy 0.0021 -0.0223 0.0631 -0.0070 0.1895 0.1287 -0.2619 13 Li :fyzz -0.0065 -0.0183 0.0574 0.1144 0.1936 -0.5233 -0.0000 14 Li :g500 -0.0032 0.0418 0.0512 -0.2801 0.0725 -0.5202 -0.0224 15 Li :g500 -0.0032 0.0418 0.0512 -0.2801 0.0725 -0.5202 0.0075 16 Li :g500 -0.0057 0.0423 0.0516 -0.2840 0.0737 -0.5238 -0.0000 17 F :py -0.9234 0.0579 0.0724 0.1863 -0.0532 -0.0200 0.0000 18 F :py 0.0040 -0.0025 0.0009 0.0645 0.0060 0.0079 -0.0000 19 F :py 0.0208 0.0119 -0.0058 -0.3149 -0.0306 -0.0279 0.0000 20 F :py -0.0678 0.0039 0.0132 0.1906 -0.0129 0.1257 -0.0000 23 F :dyz 0.0076 0.0022 0.0031 -0.0132 -0.0061 -0.0253 0.0000 27 F :fxxy -0.0026 -0.0012 0.0006 0.0330 0.0028 0.0035 -0.0002 28 F :fyyy -0.0026 -0.0012 0.0006 0.0330 0.0028 0.0035 0.0001 29 F :fyzz -0.0037 -0.0016 0.0008 0.0360 0.0048 0.0005 -0.0000 Orbital 8 9 10 11 1 Li :py 0.1205 -0.3214 0.0088 -0.0537 2 Li :py 0.2702 0.2829 -0.3720 -0.1270 3 Li :py 0.5820 -2.3145 -0.1947 -0.0516 4 Li :py -0.1648 0.6274 0.0505 0.0084 5 Li :dyz -1.1926 -0.1628 -0.1942 -3.1137 6 Li :dyz 5.5161 1.1266 0.2781 11.6765 7 Li :dyz -0.7333 -0.1394 -0.6417 -1.3558 8 Li :fxxy 0.0984 -0.1499 0.0207 -0.0166 9 Li :fyyy 0.0984 -0.1499 0.0207 -0.0166 10 Li :fyzz -0.2148 -0.2450 -0.1040 0.1508 11 Li :fxxy -0.3125 0.4139 0.0685 0.0379 12 Li :fyyy -0.3125 0.4139 0.0685 0.0379 13 Li :fyzz 0.7554 0.7447 -0.5175 0.0659 14 Li :g500 -0.4032 -0.0659 -0.0645 -1.0700 15 Li :g500 -0.4032 -0.0659 -0.0645 -1.0700 16 Li :g500 -0.4165 -0.0713 -0.1147 -1.0854 17 F :py -0.2593 -0.0895 -0.4197 0.1193 18 F :py -0.0935 -0.0339 0.9557 -0.1976 19 F :py 0.3803 0.1310 -4.3416 0.8819 20 F :py -0.7818 -0.3288 3.0943 -0.6161 23 F :dyz -0.0159 -0.0022 -0.0429 -0.0051 24 F :fxxy -0.0005 0.0001 0.0189 -0.0032 25 F :fyyy -0.0005 0.0001 0.0189 -0.0032 26 F :fyzz -0.0023 -0.0012 0.0171 -0.0037 27 F :fxxy -0.0388 -0.0135 0.4411 -0.0878 28 F :fyyy -0.0388 -0.0135 0.4411 -0.0878 29 F :fyzz -0.0304 -0.0090 0.4492 -0.0890 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.7816 1.6840 -0.7561 3.1056 0.0768 -0.0000 -0.2666 2 Li :dxy -3.5011 -7.8169 3.5902 -11.5378 -0.2999 0.0000 0.9669 3 Li :dxy 1.7810 1.6904 -0.6999 1.4562 0.0345 -0.0000 -0.1014 4 Li :fxyz 0.0328 -0.1450 -0.3627 -0.1559 0.3360 -0.0000 -1.5420 5 Li :fxyz -0.1017 0.5670 1.1453 0.0855 -0.2427 0.0000 1.0165 6 Li :g500 0.2670 0.5877 -0.2623 1.0740 0.1327 -0.2887 -0.0766 7 Li :g500 0.2670 0.5877 -0.2623 1.0740 0.1327 0.2887 -0.0766 8 Li :g500 0.2655 0.5793 -0.2941 1.0783 -0.5905 -0.0000 -0.1888 10 F :dxy 0.0007 -0.0000 0.0033 0.0001 -0.0075 -0.0000 -0.0116 11 F :dxy 0.0050 -0.0072 -0.0046 0.0033 -0.0885 -0.0000 -0.1221 13 F :fxyz 0.0003 0.0010 -0.0032 0.0010 -0.0203 -0.0000 -0.0012 Orbital 8 9 10 1 Li :dxy -0.8369 -0.0732 0.1032 2 Li :dxy 9.9182 1.1796 -0.4440 3 Li :dxy -0.9602 -0.1117 0.0386 4 Li :fxyz 0.0365 -0.2384 0.1843 5 Li :fxyz 0.0028 -0.0887 -0.0875 6 Li :g500 -1.0986 -0.0968 0.0335 7 Li :g500 -1.0986 -0.0968 0.0335 8 Li :g500 -1.0532 -0.4704 0.1389 9 F :dxy -0.0011 0.0035 -0.0212 10 F :dxy -0.0142 0.1117 -0.0224 11 F :dxy -0.1410 1.1521 -0.0014 12 F :fxyz 0.0010 -0.0006 -0.0940 13 F :fxyz -0.0053 0.0097 1.0531 14 F :g500 0.0029 -0.0254 -0.0147 15 F :g500 0.0029 -0.0254 -0.0147 16 F :g500 0.0032 -0.0250 -0.0154 Total CPU time used in SIRIUS : 2.76 seconds Total wall time used in SIRIUS : 1.01 seconds Date and time (Linux) : Thu Jan 23 07:32:36 2020 Host name : nazare089.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster MP2 energy : -107.3493421423934109 Iter. 1: Coupled cluster CC2 energy : -107.3491322764186719 Iter. 2: Coupled cluster CC2 energy : -107.3530859972162830 Iter. 3: Coupled cluster CC2 energy : -107.3546850569380950 Iter. 4: Coupled cluster CC2 energy : -107.3546355853124936 Iter. 5: Coupled cluster CC2 energy : -107.3546060209704507 Iter. 6: Coupled cluster CC2 energy : -107.3546728328874451 Iter. 7: Coupled cluster CC2 energy : -107.3546868123206224 Iter. 8: Coupled cluster CC2 energy : -107.3546825515773548 Iter. 9: Coupled cluster CC2 energy : -107.3546820509046711 Iter. 10: Coupled cluster CC2 energy : -107.3546815126291989 Iter. 11: Coupled cluster CC2 energy : -107.3546811704263604 Iter. 12: Coupled cluster CC2 energy : -107.3546812775283001 Iter. 13: Coupled cluster CC2 energy : -107.3546813028146261 Iter. 14: Coupled cluster CC2 energy : -107.3546812546522631 Iter. 15: Coupled cluster CC2 energy : -107.3546812477834891 CC2 energy converged to within 0.10D-07 is -107.354681247783 Final 2-norm of the CC vector function: 3.55082457D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9736232209 Total MP2 energy: -107.3493421424 Total CC2 energy: -107.3546812478 +--------------------------------------------+ ! 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.225 Start vector guessed from diagonal ... selected element no.256 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1882102773 5.1214621682 2 0.2327943628 6.3346568470 3 0.2357213906 6.4143053257 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.166470970472503 @@ 1 2 -107.121886885021681 @@ 1 3 -107.118959857197979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8981 % Double Excitation Contribution : 9.1019 % ||T1||/||T2|| : 3.1602 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 | | 0.852782 | | 1 1 | 2 4 | 170 | | 0.372094 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 176 169 | 15569 | 0.063030 | | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | 0.066771 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.083032 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.083032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.190681 Printed all double excitations greater than 0.060339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1088 % Double Excitation Contribution : 8.8912 % ||T1||/||T2|| : 3.2011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.571435 | | 2 2 | 2 1 | 226 | | 0.317399 | | 3 3 | 1 1 | 256 | | -0.571435 | | 3 3 | 2 1 | 257 | | -0.317399 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.071612 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.071612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9300 Printed all single excitations greater than 0.190902 Printed all double excitations greater than 0.059636 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9210 % Double Excitation Contribution : 10.0790 % ||T1||/||T2|| : 2.9869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.583323 | | 2 2 | 2 1 | 226 | | 0.302171 | | 3 3 | 1 1 | 256 | | 0.583323 | | 3 3 | 2 1 | 257 | | 0.302171 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.071930 | | 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.064268 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.071930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.189653 Printed all double excitations greater than 0.063495 -------------------------- 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.225 Start vector guessed from diagonal ... selected element no.256 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1868932155 5.0856230921 2 0.2299085583 6.2561301119 3 0.2323404694 6.3223057798 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.167788032323514 @@ 1 2 -107.124772689525784 @@ 1 3 -107.122340778403370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5601 % Double Excitation Contribution (+/-): 1.2279 % / 2.2119 % ||T1||/||T2|| : 5.2982 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 | | 0.868845 | | 1 1 | 2 4 | 170 | | 0.387786 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.038997 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.042161 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.038997 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.042161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.196530 Printed all double excitations greater than 0.037094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8295 % Double Excitation Contribution (+/-): 1.2891 % / 1.8814 % ||T1||/||T2|| : 5.5264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.576085 | | 2 2 | 2 1 | 226 | | 0.332012 | | 3 3 | 1 1 | 256 | | 0.576085 | | 3 3 | 2 1 | 257 | | 0.332012 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | (-) 25319 | -0.007431 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | -0.008761 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.010002 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.008448 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.012340 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.007590 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.007842 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.013946 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.014618 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | 0.007368 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.007970 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.009971 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.010693 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.017077 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.017931 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.009784 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.010315 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.018381 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.019556 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.009835 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.010448 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.011282 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.012019 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.007259 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.007639 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.013834 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.015038 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007536 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008195 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.013785 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.014697 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.007949 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.008390 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (+) 25396 | -0.007287 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | 0.007492 | | 3 1 3 1 | 1 7 1 3 | 256 119 | (-) 32759 | -0.007431 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.008761 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.010002 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.008448 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.012340 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.007590 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.007842 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.013946 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.014618 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | 0.007368 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.007970 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.009971 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.010693 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.017077 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.017931 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.009784 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.010315 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.018381 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.019556 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009835 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.010448 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.011282 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.012019 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.007259 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.007639 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.013834 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.015038 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007536 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008195 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.013785 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.014697 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.007949 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.008390 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (+) 32836 | -0.007287 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.007492 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.009317 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.029430 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.007658 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.022738 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.022959 | | 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | 0.007334 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.013577 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.012685 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.011958 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.028717 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.022389 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.008091 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.028629 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.025561 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.009102 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018260 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.019790 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.018110 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.020034 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.022389 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.008091 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.016674 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.016235 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.011766 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.010232 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.010997 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | 0.009060 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.010355 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.028629 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.025561 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.016235 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.011766 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.010174 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.009102 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018260 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.019790 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.010232 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.010997 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.018110 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.020034 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.009060 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.010355 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.009317 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.029430 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.007658 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.022738 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.022959 | | 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | 0.007334 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.013577 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.012685 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.011958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.196804 Printed all double excitations greater than 0.007122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6931 % Double Excitation Contribution (+/-): 1.0190 % / 2.2879 % ||T1||/||T2|| : 5.4074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | -0.585458 | | 2 2 | 2 1 | 226 | | -0.327435 | | 3 3 | 1 1 | 256 | | 0.585458 | | 3 3 | 2 1 | 257 | | 0.327435 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | (-) 25319 | 0.007654 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | 0.008906 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.010230 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | 0.009876 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.011203 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.007787 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.013896 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.015236 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.008233 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.010108 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.010967 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.017189 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.018501 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | -0.009450 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.010471 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.018648 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.020046 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.009637 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.010453 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.011435 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.012300 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.007655 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.014084 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.015353 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.007437 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.008141 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.014038 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.014985 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.007857 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.008321 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (+) 25396 | 0.007437 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | -0.007618 | | 3 1 3 1 | 1 7 1 3 | 256 119 | (-) 32759 | -0.007654 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.008906 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.010230 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.009876 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.011203 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.007787 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.013896 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.015236 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.008233 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.010108 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.010967 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.017189 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.018501 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.009450 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.010471 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.018648 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.020046 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.009637 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.010453 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.011435 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.012300 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.007655 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.014084 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.015353 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007437 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008141 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.014038 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.014985 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.007857 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.008321 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (+) 32836 | -0.007437 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.007618 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.009778 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.030448 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.007910 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023274 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.023423 | | 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | -0.007452 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.013782 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.012676 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.011854 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.031899 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.007924 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.024719 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.024704 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.031554 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.010043 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.018983 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.020040 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.019047 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.019902 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.007924 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.024719 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.018246 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.011180 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.017448 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.007693 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.010401 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.010893 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.009524 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.009700 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.024704 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.031554 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.011180 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.017448 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.010509 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.010043 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.007693 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018983 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.020040 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.010401 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.010893 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.019047 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.019902 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.009524 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.009700 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.009778 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.030448 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.007910 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023274 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.023423 | | 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | 0.007452 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.013782 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.012676 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.011854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.196665 Printed all double excitations greater than 0.007274 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1710900266 4.6555964478 2 0.2501782521 6.8076965385 3 0.2534355984 6.8963334411 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.183591221202931 @@ 2 2 -107.104502995697572 @@ 2 3 -107.101245649364287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6560 % Double Excitation Contribution : 9.3440 % ||T1||/||T2|| : 3.1148 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 | | 0.849990 | | 1 2 | 2 1 | 126 | | 0.368942 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.096683 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.067535 | | 2 1 1 1 | 25 15 1 4 | 25 183 | 35697 | 0.065639 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.083751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.190427 Printed all double excitations greater than 0.061136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0841 % Double Excitation Contribution : 8.9159 % ||T1||/||T2|| : 3.1962 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 | | 0.799783 | | 2 1 | 2 4 | 95 | | 0.460063 | | 2 1 | 3 4 | 96 | | 0.195088 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.063149 | | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.078618 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.080388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.190876 Printed all double excitations greater than 0.059719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0699 % Double Excitation Contribution : 8.9301 % ||T1||/||T2|| : 3.1934 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 | | 0.201210 | | 1 2 | 3 1 | 127 | | 0.821736 | | 1 2 | 4 1 | 128 | | 0.289269 | | 1 2 | 7 1 | 131 | | -0.251031 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | -0.095157 | | 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | 0.064084 | | 2 1 1 1 | 9 18 1 4 | 9 186 | 36269 | 0.067458 | | 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | -0.080982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.190861 Printed all double excitations greater than 0.059766 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1707735936 4.6469858694 2 0.2495881031 6.7916377684 3 0.2513879262 6.8406134459 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.183907654147191 @@ 2 2 -107.105093144656607 @@ 2 3 -107.103293321570405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5004 % Double Excitation Contribution (+/-): 1.1346 % / 2.3650 % ||T1||/||T2|| : 5.2511 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 | | 0.872053 | | 1 2 | 2 1 | 126 | | 0.382309 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.048586 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.039358 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.042910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.196469 Printed all double excitations greater than 0.037415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6821 % Double Excitation Contribution (+/-): 1.0936 % / 2.2243 % ||T1||/||T2|| : 5.3981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 127 | | -0.226947 | | 2 1 | 1 4 | 94 | | 0.783831 | | 2 1 | 2 4 | 95 | | 0.457228 | | 2 1 | 3 4 | 96 | | 0.200645 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.038456 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.038561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.196654 Printed all double excitations greater than 0.036430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6356 % Double Excitation Contribution (+/-): 1.1028 % / 2.2616 % ||T1||/||T2|| : 5.3594 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 | | 0.212617 | | 1 2 | 3 1 | 127 | | 0.795342 | | 1 2 | 4 1 | 128 | | 0.296195 | | 1 2 | 7 1 | 131 | | -0.270627 | | 2 1 | 1 4 | 94 | | 0.235918 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.043506 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.039024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.196607 Printed all double excitations greater than 0.036684 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.141 Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no.142 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1710900266 4.6555964478 2 0.2501782521 6.8076965385 3 0.2534355984 6.8963334411 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.183591221202931 @@ 3 2 -107.104502995697572 @@ 3 3 -107.101245649364287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6560 % Double Excitation Contribution : 9.3440 % ||T1||/||T2|| : 3.1148 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 | | 0.849990 | | 1 3 | 2 1 | 142 | | 0.368942 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.083751 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.096683 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.067535 | | 3 1 1 1 | 31 38 4 4 | 124 206 | 40304 | 0.065639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.190427 Printed all double excitations greater than 0.061136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0841 % Double Excitation Contribution : 8.9159 % ||T1||/||T2|| : 3.1962 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 | | 0.799783 | | 3 1 | 2 4 | 95 | | 0.460063 | | 3 1 | 3 4 | 96 | | 0.195088 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.063149 | | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.080388 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.078618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.190876 Printed all double excitations greater than 0.059719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0699 % Double Excitation Contribution : 8.9301 % ||T1||/||T2|| : 3.1934 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 | | 0.201210 | | 1 3 | 3 1 | 143 | | 0.821736 | | 1 3 | 4 1 | 144 | | 0.289269 | | 1 3 | 7 1 | 147 | | -0.251031 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | -0.080982 | | 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | -0.095157 | | 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | 0.064084 | | 3 1 1 1 | 15 41 4 4 | 108 209 | 40876 | 0.067458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.190861 Printed all double excitations greater than 0.059766 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.141 Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no.142 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1707735936 4.6469858694 2 0.2495881031 6.7916377684 3 0.2513879262 6.8406134459 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.183907654147177 @@ 3 2 -107.105093144656607 @@ 3 3 -107.103293321570405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5004 % Double Excitation Contribution (+/-): 1.1346 % / 2.3650 % ||T1||/||T2|| : 5.2511 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 | | 0.872053 | | 1 3 | 2 1 | 142 | | 0.382309 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.042910 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.048586 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.039358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.196469 Printed all double excitations greater than 0.037415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6821 % Double Excitation Contribution (+/-): 1.0936 % / 2.2243 % ||T1||/||T2|| : 5.3981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 143 | | -0.226947 | | 3 1 | 1 4 | 94 | | 0.783831 | | 3 1 | 2 4 | 95 | | 0.457228 | | 3 1 | 3 4 | 96 | | 0.200645 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.038561 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.038456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.196654 Printed all double excitations greater than 0.036430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6356 % Double Excitation Contribution (+/-): 1.1028 % / 2.2616 % ||T1||/||T2|| : 5.3594 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 | | 0.212617 | | 1 3 | 3 1 | 143 | | 0.795342 | | 1 3 | 4 1 | 144 | | 0.296195 | | 1 3 | 7 1 | 147 | | -0.270627 | | 3 1 | 1 4 | 94 | | 0.235918 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.039024 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.043506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.196607 Printed all double excitations greater than 0.036684 ******************************************************************************* -------------------------- 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. 65 Start vector guessed from diagonal ... selected element no. 96 Start vector guessed from diagonal ... selected element no. 66 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2327944565 6.3346593969 2 0.2340099608 6.3677349531 3 0.2999048629 8.1608264508 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.121886791314495 @@ 4 2 -107.120671286953566 @@ 4 3 -107.054776384883624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7467 % Double Excitation Contribution : 9.2533 % ||T1||/||T2|| : 3.1316 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 | | 0.570312 | | 2 3 | 2 1 | 97 | | 0.316780 | | 3 2 | 1 1 | 65 | | 0.570285 | | 3 2 | 2 1 | 66 | | 0.316765 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.065402 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.065405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9272 Printed all single excitations greater than 0.190522 Printed all double excitations greater than 0.060838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0118 % Double Excitation Contribution : 8.9882 % ||T1||/||T2|| : 3.1821 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 | | 0.573489 | | 2 3 | 2 1 | 97 | | 0.314755 | | 3 2 | 1 1 | 65 | | -0.573347 | | 3 2 | 2 1 | 66 | | -0.314677 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.064972 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.064989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9296 Printed all single excitations greater than 0.190800 Printed all double excitations greater than 0.059961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4137 % Double Excitation Contribution : 9.5863 % ||T1||/||T2|| : 3.0711 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 | | -0.338166 | | 2 3 | 2 1 | 97 | | 0.555416 | | 3 2 | 1 1 | 65 | | -0.338047 | | 3 2 | 2 1 | 66 | | 0.555216 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.063315 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.063339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9238 Printed all single excitations greater than 0.190172 Printed all double excitations greater than 0.061923 ******************************************************************************* -------------------------- 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. 65 Start vector guessed from diagonal ... selected element no. 96 Start vector guessed from diagonal ... selected element no. 66 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2323389500 6.3222644343 2 0.2338489166 6.3633527176 3 0.2999054288 8.1608418495 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.122342297824105 @@ 4 2 -107.120832331149458 @@ 4 3 -107.054775818993420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6931 % Double Excitation Contribution (+/-): 1.0191 % / 2.2879 % ||T1||/||T2|| : 5.4073 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 | | 0.585453 | | 2 3 | 2 1 | 97 | | 0.327491 | | 3 2 | 1 1 | 65 | | 0.585429 | | 3 2 | 2 1 | 66 | | 0.327478 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | -0.007653 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | -0.008904 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.010228 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.016901 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.018240 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.032896 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.009544 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.023018 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.023103 | | 4 1 1 1 | 8 36 2 3 | 24 148 | (-) 56962 | -0.007285 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014995 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.007920 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016251 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.024702 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.029100 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.008409 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.018984 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020299 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.019047 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.020222 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007859 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.008323 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007900 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.009490 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.016542 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.012463 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.011568 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.010108 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.010966 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.017190 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.018503 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.018651 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.020049 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.011436 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.012302 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.014085 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.015354 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.014038 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.014985 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | -0.007436 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.007616 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.014995 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016251 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.029101 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.008409 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020300 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.020223 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.008235 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.009453 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.010473 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.009639 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.010456 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.007657 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007439 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008143 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007859 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.008324 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.009876 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.011203 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.007786 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.013894 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.015234 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.010107 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.010966 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.017189 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.018502 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.018649 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.020048 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.011435 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.012301 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.014084 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.015353 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.014037 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.014984 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.008760 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.011185 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.014695 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010402 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.011110 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.009526 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.009992 | | 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | -0.007653 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.008905 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.010228 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.016900 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018240 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.032898 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.009545 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.023019 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.023104 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.007920 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.008760 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014695 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.011111 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.009993 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | -0.007436 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | 0.007616 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.008234 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.009452 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.010472 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.009638 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.010455 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.007656 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007439 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008143 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.009876 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.011202 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.007786 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.013894 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.015235 | | 2 1 3 1 | 6 50 1 4 | 101 218 | (-) 65859 | -0.007285 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007900 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.009491 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.016542 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.012464 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.011568 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.024704 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.011185 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018985 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010403 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.019048 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.009527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.196665 Printed all double excitations greater than 0.007274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5646 % Double Excitation Contribution (+/-): 1.0458 % / 2.3896 % ||T1||/||T2|| : 5.3018 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 | | 0.590640 | | 2 3 | 2 1 | 97 | | 0.323893 | | 3 2 | 1 1 | 65 | | -0.590588 | | 3 2 | 2 1 | 66 | | -0.323869 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | 0.007735 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | 0.008996 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.010335 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.019365 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019595 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.033737 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.009890 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.023339 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.023371 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.015512 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.008230 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016741 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.025466 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.029616 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.008558 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.019472 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020429 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.019357 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.020379 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.007791 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.008251 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.010196 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.010624 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.016898 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.012441 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.011482 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.010230 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.011091 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.017390 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.018706 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.018863 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.020271 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.011552 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.012428 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.014239 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.015522 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.014183 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.015142 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | -0.007512 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.007696 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.015512 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016742 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.029619 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.008559 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020431 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.020381 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.008179 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.009398 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.010397 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.009569 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.010370 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.007599 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008075 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007792 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.008252 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.010004 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.011338 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.007876 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.014069 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.015411 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.010229 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.011090 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.017387 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.018704 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.018861 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.020269 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.011551 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.012426 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.014238 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.015521 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.014183 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.015141 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.009186 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.011435 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.014784 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.010636 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.010933 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.009503 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.009841 | | 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | -0.007735 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.008996 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.010335 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.019365 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019596 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.033740 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.009891 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.023341 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.023373 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008229 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009187 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014785 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.010933 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.009842 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | 0.007512 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.007696 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.008178 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.009398 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.010397 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.009569 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.010369 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.007599 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008074 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.010004 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.011338 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.007876 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.014070 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.015413 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010197 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010625 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.016899 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.012441 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.011483 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.025468 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.011435 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.019474 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010636 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.019359 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.009504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.196535 Printed all double excitations greater than 0.007414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2582 % Double Excitation Contribution (+/-): 1.2314 % / 2.5104 % ||T1||/||T2|| : 5.0720 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 | | -0.352054 | | 2 3 | 2 1 | 97 | | 0.570260 | | 3 2 | 1 1 | 65 | | -0.352033 | | 3 2 | 2 1 | 66 | | 0.570219 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.011452 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.013161 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.022330 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.014522 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.015496 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.010029 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.024150 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.011510 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.019191 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.019683 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.011807 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.012704 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.012706 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.013723 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.013892 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.014816 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.018433 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.017245 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.032196 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.009314 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.022557 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.022467 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.010731 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.011214 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.012223 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.013098 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009099 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.009904 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.008591 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009247 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.010032 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.011509 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.019683 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.012705 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.013722 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.009791 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.010938 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.013589 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.014909 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | 0.009576 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.010833 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.016698 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.018270 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.018244 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.019676 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.011454 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.012388 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.013883 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.015198 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.013892 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.014815 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.009243 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.009668 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.010730 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.011212 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.012221 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.013097 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009100 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.009905 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008591 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.009247 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (+) 57131 | -0.008693 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.010015 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.016542 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.015328 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.025062 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.028446 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.008355 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.018373 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.019951 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.018315 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.019670 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.011456 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.013160 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.022330 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.014523 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.015495 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.024148 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.016540 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.015327 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.028449 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.008357 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.019956 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.019671 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.009791 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.010939 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.013589 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.014909 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | 0.009575 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.010832 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.016694 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.018265 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.018239 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.019670 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.011452 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.012385 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.013882 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.015196 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.009243 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.009667 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (+) 65997 | -0.008692 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.010013 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.018431 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.017243 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.032199 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.009316 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.022564 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.022469 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.019191 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.025064 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.011809 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.018376 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.012706 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.018316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.196223 Printed all double excitations greater than 0.007737 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster RSTAR energy : -107.3546812477834891 Iter. 1: Coupled cluster CCSD energy : -107.3411766122054445 Iter. 2: Coupled cluster CCSD energy : -107.3454249966227536 Iter. 3: Coupled cluster CCSD energy : -107.3481466566445022 Iter. 4: Coupled cluster CCSD energy : -107.3478856165195481 Iter. 5: Coupled cluster CCSD energy : -107.3477367818745449 Iter. 6: Coupled cluster CCSD energy : -107.3477031305576332 Iter. 7: Coupled cluster CCSD energy : -107.3476910052247888 Iter. 8: Coupled cluster CCSD energy : -107.3476834899662009 Iter. 9: Coupled cluster CCSD energy : -107.3476846269119989 Iter. 10: Coupled cluster CCSD energy : -107.3476847226868500 Iter. 11: Coupled cluster CCSD energy : -107.3476850000300686 Iter. 12: Coupled cluster CCSD energy : -107.3476850711955848 Iter. 13: Coupled cluster CCSD energy : -107.3476850088163985 Iter. 14: Coupled cluster CCSD energy : -107.3476849567644251 Iter. 15: Coupled cluster CCSD energy : -107.3476849497747594 CCSD energy converged to within 0.10D-07 is -107.347684949775 Final 2-norm of the CC vector function: 2.70129086D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9736232209 Total RSTAR energy: -107.3546812478 Total CCSD energy: -107.3476849498 +--------------------------------------------+ ! 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 0.2302297886 6.2648712352 2 0.2713815196 7.3846667976 3 0.2846924881 7.7468766763 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.117455161137812 @@ 1 2 -107.076303430163634 @@ 1 3 -107.062992461639794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0142 % Double Excitation Contribution : 4.9858 % ||T1||/||T2|| : 4.3654 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 | | 0.846282 | | 1 1 | 2 4 | 170 | | 0.402090 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 176 169 | 15569 | 0.044982 | | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | 0.051380 | | 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | -0.045642 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.046792 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.046792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.194950 Printed all double excitations greater than 0.044658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9960 % Double Excitation Contribution : 5.0040 % ||T1||/||T2|| : 4.3571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.548588 | | 2 2 | 2 1 | 226 | | 0.352223 | | 3 3 | 1 1 | 256 | | -0.548588 | | 3 3 | 2 1 | 257 | | -0.352223 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.044845 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.044845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9241 Printed all single excitations greater than 0.194932 Printed all double excitations greater than 0.044739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8708 % Double Excitation Contribution : 5.1292 % ||T1||/||T2|| : 4.3007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.586591 | | 2 2 | 2 1 | 226 | | 0.320812 | | 3 3 | 1 1 | 256 | | 0.586591 | | 3 3 | 2 1 | 257 | | 0.320812 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | 25319 | 0.012089 | | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.009220 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.016821 | | 2 1 2 1 | 1 23 1 3 | 225 135 | 25335 | 0.011613 | | 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.012079 | | 2 1 2 1 | 1 4 1 4 | 225 172 | 25372 | 0.015271 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.011942 | | 2 1 2 1 | 1 8 1 4 | 225 176 | 25376 | 0.022343 | | 2 1 2 1 | 2 8 1 4 | 226 176 | 25601 | 0.012345 | | 2 1 2 1 | 1 11 1 4 | 225 179 | 25379 | 0.026518 | | 2 1 2 1 | 2 11 1 4 | 226 179 | 25604 | 0.013730 | | 2 1 2 1 | 1 14 1 4 | 225 182 | 25382 | -0.017052 | | 2 1 2 1 | 2 14 1 4 | 226 182 | 25607 | -0.010417 | | 2 1 2 1 | 1 15 1 4 | 225 183 | 25383 | 0.009767 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.022467 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | -0.011734 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | -0.023281 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | -0.012948 | | 2 1 2 1 | 1 28 1 4 | 225 196 | 25396 | -0.012820 | | 2 1 2 1 | 1 30 1 4 | 225 198 | 25398 | 0.009893 | | 3 1 3 1 | 1 7 1 3 | 256 119 | 32759 | 0.012089 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | -0.009220 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | -0.016821 | | 3 1 3 1 | 1 23 1 3 | 256 135 | 32775 | 0.011613 | | 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.012079 | | 3 1 3 1 | 1 4 1 4 | 256 172 | 32812 | 0.015271 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | 0.011942 | | 3 1 3 1 | 1 8 1 4 | 256 176 | 32816 | 0.022343 | | 3 1 3 1 | 2 8 1 4 | 257 176 | 33072 | 0.012345 | | 3 1 3 1 | 1 11 1 4 | 256 179 | 32819 | 0.026518 | | 3 1 3 1 | 2 11 1 4 | 257 179 | 33075 | 0.013730 | | 3 1 3 1 | 1 14 1 4 | 256 182 | 32822 | -0.017052 | | 3 1 3 1 | 2 14 1 4 | 257 182 | 33078 | -0.010417 | | 3 1 3 1 | 1 15 1 4 | 256 183 | 32823 | 0.009767 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | -0.022467 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | -0.011734 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.023281 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.012948 | | 3 1 3 1 | 1 28 1 4 | 256 196 | 32836 | -0.012820 | | 3 1 3 1 | 1 30 1 4 | 256 198 | 32838 | 0.009893 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.018090 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.030579 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.044614 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.014841 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | 0.037152 | | 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | 0.011062 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | 0.039836 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.011038 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.011665 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | -0.012387 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | -0.014016 | | 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | 0.014216 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.011767 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.026075 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.010835 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | 0.020738 | | 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | 0.020203 | | 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.029364 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.024587 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.035167 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.011666 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | 0.028450 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | 0.030304 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | -0.009139 | | 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | -0.010472 | | 3 2 3 2 | 18 1 1 1 | 273 225 | 37353 | 0.011139 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.024587 | | 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.018905 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.020128 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | 0.015713 | | 3 2 3 2 | 9 2 1 1 | 264 226 | 34942 | 0.014916 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | -0.035167 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.020128 | | 3 2 3 2 | 3 3 1 1 | 258 227 | 33380 | -0.010636 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.011666 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.028450 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.015713 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.030304 | | 3 2 3 2 | 2 9 1 1 | 257 233 | 33129 | 0.014916 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.009139 | | 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | -0.010472 | | 3 2 3 2 | 1 18 1 1 | 256 242 | 32882 | 0.011139 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | -0.018090 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.030579 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.044614 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.014841 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.037152 | | 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.011062 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.039836 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.011038 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | 0.011665 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.012387 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.014016 | | 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | 0.014216 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | -0.011767 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.026075 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.010835 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.020738 | | 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.020203 | | 2 2 1 1 | 17 1 4 3 | 110 63 | 47099 | 0.009149 | | 1 2 2 1 | 29 1 1 3 | 153 63 | 52732 | -0.011969 | | 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.011969 | | 3 3 1 1 | 17 1 4 3 | 110 63 | 66405 | 0.009149 | | 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | 0.011969 | | 1 3 3 1 | 29 1 1 3 | 169 63 | 74606 | 0.011969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.194803 Printed all double excitations greater than 0.009059 -------------------------- 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 0.2255775401 6.1382771115 2 0.2645989722 7.2001042931 3 0.2689914723 7.3196303013 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.122107409721465 @@ 1 2 -107.083085977611049 @@ 1 3 -107.078693477497126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3410 % Double Excitation Contribution (+/-): 0.4721 % / 1.1870 % ||T1||/||T2|| : 7.6991 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 | | 0.838053 | | 1 1 | 2 4 | 170 | | 0.415133 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 4 3 | 175 113 | (+) 15338 | -0.005895 | | 1 1 1 1 | 13 1 4 3 | 181 113 | (+) 16403 | 0.008175 | | 1 1 1 1 | 21 1 4 3 | 189 113 | (-) 17879 | 0.005512 | | 1 1 1 1 | 23 1 4 3 | 191 113 | (+) 18258 | -0.005980 | | 1 1 1 1 | 30 1 4 3 | 198 113 | (-) 19616 | -0.005563 | | 1 1 1 1 | 31 1 4 3 | 199 113 | (-) 19814 | 0.005993 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | -0.008682 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.006295 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.012207 | | 1 1 1 1 | 2 13 4 3 | 170 125 | (-) 14490 | 0.006015 | | 1 1 1 1 | 1 21 4 3 | 169 133 | (-) 14329 | -0.007912 | | 1 1 1 1 | 1 23 4 3 | 169 135 | (-) 14331 | -0.007826 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | -0.007823 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.013108 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.009325 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.005198 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.021000 | | 1 1 1 1 | 9 1 4 4 | 177 169 | (-) 15745 | 0.008461 | | 1 1 1 1 | 11 1 4 4 | 179 169 | (-) 16100 | 0.024621 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | -0.016708 | | 1 1 1 1 | 15 1 4 4 | 183 169 | (-) 16822 | 0.008320 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.020448 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.022567 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.013215 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | 0.007064 | | 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.006043 | | 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | 0.010462 | | 1 1 1 1 | 11 2 4 4 | 179 170 | (-) 16101 | 0.011961 | | 1 1 1 1 | 14 2 4 4 | 182 170 | (-) 16641 | -0.008786 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | -0.009991 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.011385 | | 1 1 1 1 | 28 2 4 4 | 196 170 | (-) 19280 | -0.006625 | | 2 1 2 1 | 17 1 1 3 | 241 113 | (-) 29033 | 0.006599 | | 2 1 2 1 | 23 1 1 3 | 247 113 | (-) 30494 | -0.005369 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.009309 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.010319 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.010682 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.012040 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.020166 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.023342 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.006713 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.007584 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | 0.017526 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | 0.021014 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.006512 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | 0.017405 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | 0.021263 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.005600 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.005796 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | -0.005735 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | -0.006943 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.005601 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.006174 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.006835 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.009080 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | -0.005239 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | -0.006001 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | -0.009696 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | -0.011386 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | 0.008765 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | 0.010554 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (+) 27198 | 0.008151 | | 2 1 2 1 | 9 2 1 4 | 233 170 | (-) 27198 | 0.010113 | | 3 1 3 1 | 17 1 1 3 | 272 113 | (-) 36969 | 0.006599 | | 3 1 3 1 | 23 1 1 3 | 278 113 | (-) 38616 | -0.005369 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.009309 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.010319 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.010682 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.012040 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.020166 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.023342 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.006713 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.007584 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | 0.017526 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | 0.021014 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.006512 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | 0.017405 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | 0.021263 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.005600 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.005796 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | -0.005735 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | -0.006943 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.005601 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.006174 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.006835 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.009080 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | -0.005239 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | -0.006001 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | -0.009696 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | -0.011386 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | 0.008765 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | 0.010554 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (+) 34886 | 0.008151 | | 3 1 3 1 | 9 2 1 4 | 264 170 | (-) 34886 | 0.010113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.198334 Printed all double excitations greater than 0.005152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4378 % Double Excitation Contribution (+/-): 0.5402 % / 1.0221 % ||T1||/||T2|| : 7.9380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.533139 | | 2 2 | 2 1 | 226 | | 0.360719 | | 2 2 | 3 1 | 227 | | 0.226946 | | 3 3 | 1 1 | 256 | | 0.533139 | | 3 3 | 2 1 | 257 | | 0.360719 | | 3 3 | 3 1 | 258 | | 0.226946 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | (-) 25319 | -0.005408 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | -0.005659 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.007635 | | 2 1 2 1 | 2 13 1 3 | 226 125 | (-) 25550 | 0.005062 | | 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | -0.005289 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.005931 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.006804 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.007567 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.005340 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.005807 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.009579 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.010722 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.006987 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.007748 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.010757 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.012452 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.007224 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.008348 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.007020 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.008106 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.005671 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.006301 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.008641 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.010404 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.005775 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006929 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.009064 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.010819 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.006516 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.007624 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | 0.005883 | | 3 1 3 1 | 1 7 1 3 | 256 119 | (-) 32759 | -0.005408 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.005659 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.007635 | | 3 1 3 1 | 2 13 1 3 | 257 125 | (-) 33021 | 0.005062 | | 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | -0.005289 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.005931 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.006804 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.007567 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.005340 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.005807 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.009579 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.010722 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.006987 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.007748 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.010757 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.012452 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.007224 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.008348 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.007020 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.008106 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.005671 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.006301 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008641 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.010404 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.005775 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.006929 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.009064 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.010819 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.006516 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.007624 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.005883 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.015435 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.016048 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.005039 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.017951 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.005282 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.005665 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.006290 | | 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | 0.006499 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.008693 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.010579 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.011345 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | 0.005168 | | 2 2 2 2 | 9 3 1 1 | 233 227 | (-) 27255 | 0.006866 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.011804 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.010650 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.015281 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.012316 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.005111 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.011569 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.012424 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.011713 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.013696 | | 3 2 3 2 | 18 1 1 1 | 273 225 | (-) 37353 | 0.005114 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.010650 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.009437 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.011239 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.006902 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.008330 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.008202 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | 0.007329 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.008490 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.015281 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.012316 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.011239 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.006902 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.010412 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.005746 | | 3 2 3 2 | 9 3 1 1 | 264 227 | (-) 34943 | 0.005080 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.005111 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.011569 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.012424 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.008330 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.008202 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.005746 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.011713 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.013696 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.007329 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.008490 | | 3 2 3 2 | 3 9 1 1 | 258 233 | (-) 33386 | -0.005080 | | 3 2 3 2 | 1 18 1 1 | 256 242 | (-) 32882 | -0.005114 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.015435 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.016048 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | 0.005039 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.017951 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.005282 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.005665 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006290 | | 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | 0.006499 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.008693 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.010579 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.011345 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | 0.005168 | | 3 3 3 3 | 9 3 1 1 | 264 258 | (-) 34974 | 0.006866 | | 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | -0.005479 | | 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | 0.005479 | | 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.005479 | | 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | 0.005479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.005000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3683 % Double Excitation Contribution (+/-): 0.4043 % / 1.2274 % ||T1||/||T2|| : 7.7643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | -0.549651 | | 2 2 | 2 1 | 226 | | -0.360411 | | 2 2 | 3 1 | 227 | | -0.207028 | | 3 3 | 1 1 | 256 | | 0.549651 | | 3 3 | 2 1 | 257 | | 0.360411 | | 3 3 | 3 1 | 258 | | 0.207028 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 7 1 3 | 225 119 | (-) 25319 | 0.005750 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (+) 25325 | 0.005708 | | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.008007 | | 2 1 2 1 | 2 13 1 3 | 226 125 | (-) 25550 | -0.005209 | | 2 1 2 1 | 1 23 1 3 | 225 135 | (-) 25335 | 0.005501 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.006709 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.007986 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.005557 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.005952 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.009519 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.011267 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | -0.006592 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.008008 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.010859 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.012976 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.006962 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.008490 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.007064 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.008451 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.005467 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.006434 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008796 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010791 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.005641 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.006992 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.009214 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.011214 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.006358 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.007696 | | 2 1 2 1 | 1 28 1 4 | 225 196 | (-) 25396 | -0.006074 | | 3 1 3 1 | 1 7 1 3 | 256 119 | (-) 32759 | -0.005750 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (+) 32765 | -0.005708 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.008007 | | 3 1 3 1 | 2 13 1 3 | 257 125 | (-) 33021 | 0.005209 | | 3 1 3 1 | 1 23 1 3 | 256 135 | (-) 32775 | -0.005501 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.006709 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.007986 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.005557 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.005952 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.009519 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.011267 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.006592 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.008008 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.010859 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.012976 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.006962 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.008490 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.007064 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.008451 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.005467 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.006434 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008796 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.010791 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.005641 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.006992 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.009214 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.011214 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.006358 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.007696 | | 3 1 3 1 | 1 28 1 4 | 256 196 | (-) 32836 | 0.006074 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.016321 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.016733 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | -0.005260 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.018620 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | -0.005469 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.005863 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.006510 | | 2 2 2 2 | 18 1 1 1 | 242 225 | (-) 29386 | -0.006701 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.009031 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.010762 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.011437 | | 2 2 2 2 | 9 3 1 1 | 233 227 | (-) 27255 | -0.006396 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.013940 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.012500 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.011292 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.018081 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.006066 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.010980 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.014158 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.011781 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.014573 | | 3 2 3 2 | 18 1 1 1 | 273 225 | (-) 37353 | -0.005245 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.012500 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.010865 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.006198 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.012937 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.005359 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.007165 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.009825 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.006965 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.008935 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.011292 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.018081 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.006198 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.012937 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.011374 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.006317 | | 3 2 3 2 | 9 3 1 1 | 264 227 | (-) 34943 | -0.005306 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.006066 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.005359 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.010980 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.014158 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.007165 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.009825 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.006317 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.011781 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.014573 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.006965 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.008935 | | 3 2 3 2 | 3 9 1 1 | 258 233 | (-) 33386 | -0.005306 | | 3 2 3 2 | 1 18 1 1 | 256 242 | (-) 32882 | -0.005245 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.016321 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.016733 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | 0.005260 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.018620 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.005469 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | -0.005863 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | -0.006510 | | 3 3 3 3 | 18 1 1 1 | 273 256 | (-) 37384 | 0.006701 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.009031 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.010762 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.011437 | | 3 3 3 3 | 9 3 1 1 | 264 258 | (-) 34974 | 0.006396 | | 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | 0.005656 | | 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | -0.005605 | | 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.005605 | | 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | 0.005656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198362 Printed all double excitations greater than 0.005110 ******************************************************************************* -------------------------- 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 0.2130830313 5.7982842320 2 0.2882412886 7.8434444493 3 0.2937632872 7.9937056739 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.134601918522932 @@ 2 2 -107.059443661172480 @@ 2 3 -107.053921662605845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9122 % Double Excitation Contribution : 5.0878 % ||T1||/||T2|| : 4.3191 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 | | 0.843824 | | 1 2 | 2 1 | 126 | | 0.398991 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.059773 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.054048 | | 2 1 1 1 | 25 15 1 4 | 25 183 | 35697 | 0.056749 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.047454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.194846 Printed all double excitations greater than 0.045112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0274 % Double Excitation Contribution : 4.9726 % ||T1||/||T2|| : 4.3715 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 | | 0.766183 | | 2 1 | 2 4 | 95 | | 0.510388 | | 2 1 | 3 4 | 96 | | 0.261461 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.046031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.194964 Printed all double excitations greater than 0.044599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0452 % Double Excitation Contribution : 4.9548 % ||T1||/||T2|| : 4.3798 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 | | 0.253739 | | 1 2 | 3 1 | 127 | | 0.806940 | | 1 2 | 4 1 | 128 | | 0.311482 | | 1 2 | 7 1 | 131 | | -0.308507 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | -0.057868 | | 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | 0.050696 | | 2 1 1 1 | 9 18 1 4 | 9 186 | 36269 | 0.057617 | | 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | -0.045188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.194982 Printed all double excitations greater than 0.044519 ******************************************************************************* -------------------------- 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 0.2108688272 5.7380326749 2 0.2858374793 7.7780334703 3 0.2897758379 7.8852016608 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.136816122571062 @@ 2 2 -107.061847470495351 @@ 2 3 -107.057909111840701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2966 % Double Excitation Contribution (+/-): 0.4442 % / 1.2592 % ||T1||/||T2|| : 7.5965 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 | | 0.844453 | | 1 2 | 2 1 | 126 | | 0.409611 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.029258 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.026793 | | 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.028275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.198289 Printed all double excitations greater than 0.026103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3673 % Double Excitation Contribution (+/-): 0.4182 % / 1.2145 % ||T1||/||T2|| : 7.7621 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 | | 0.747562 | | 2 1 | 2 4 | 95 | | 0.514309 | | 2 1 | 3 4 | 96 | | 0.273604 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 36 4 2 | 95 92 | (-) 17931 | -0.005338 | | 2 1 1 1 | 30 25 2 3 | 61 137 | (+) 26717 | 0.005405 | | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.007862 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.005563 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | -0.007333 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.010910 | | 2 1 1 1 | 13 25 3 3 | 75 137 | (-) 26731 | -0.007111 | | 2 1 1 1 | 15 25 3 3 | 77 137 | (+) 26733 | 0.005288 | | 2 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | -0.006898 | | 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006989 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.007635 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.005923 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.012755 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.009861 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.018667 | | 2 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.007678 | | 2 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.022309 | | 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.014047 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.008206 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.009427 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.009276 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.010673 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.018026 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.020980 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.005480 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.006291 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.015329 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.018465 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.006030 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.015938 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.019338 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.005876 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005172 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005666 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005933 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.007915 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.005154 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.008783 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.006820 | | 2 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.013359 | | 2 1 1 1 | 13 27 1 3 | 13 139 | (-) 27061 | -0.005886 | | 2 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.015221 | | 2 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | 0.010734 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.012453 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.014039 | | 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.008182 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.005391 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.007114 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.009305 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.013957 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.010411 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.013085 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (+) 27117 | 0.010065 | | 2 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.012389 | | 2 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | -0.005514 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.005615 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.006510 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.006663 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.007690 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.012140 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.014255 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.010829 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.012999 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.010014 | | 2 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.012403 | | 2 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | -0.005495 | | 2 1 1 1 | 9 28 4 3 | 102 140 | (-) 27346 | -0.006382 | | 2 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.007779 | | 2 1 1 1 | 17 28 4 3 | 110 140 | (-) 27354 | 0.006241 | | 2 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.006945 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.005119 | | 2 1 1 1 | 9 18 1 4 | 9 186 | (-) 36269 | 0.005223 | | 1 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005842 | | 1 1 2 1 | 44 36 1 2 | 168 92 | (-) 18004 | -0.005831 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008060 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.018301 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.019759 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.011625 | | 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.006470 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.008489 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.010122 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.015525 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.020822 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.006154 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | 0.014963 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | -0.018553 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.006141 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | 0.016065 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | -0.019403 | | 1 1 2 1 | 27 26 1 3 | 151 138 | (-) 27003 | -0.005358 | | 1 1 2 1 | 33 26 1 3 | 157 138 | (-) 27009 | 0.007492 | | 1 1 2 1 | 29 28 1 3 | 153 140 | (-) 27397 | 0.006686 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.006634 | | 1 1 2 1 | 35 28 1 3 | 159 140 | (+) 27403 | 0.005642 | | 1 1 2 1 | 35 28 1 3 | 159 140 | (-) 27403 | -0.006551 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | 0.005934 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | -0.005254 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.005663 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | 0.006013 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | -0.007932 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (+) 27428 | -0.005989 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.007385 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | 0.005348 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.006610 | | 4 1 3 1 | 10 28 1 3 | 190 140 | (+) 27434 | 0.005231 | | 4 1 3 1 | 10 28 1 3 | 190 140 | (-) 27434 | -0.006468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.198361 Printed all double excitations greater than 0.005111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3534 % Double Excitation Contribution (+/-): 0.4251 % / 1.2215 % ||T1||/||T2|| : 7.7287 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 | | 0.284240 | | 1 2 | 3 1 | 127 | | 0.772392 | | 1 2 | 4 1 | 128 | | 0.322545 | | 1 2 | 7 1 | 131 | | -0.336294 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.026388 | | 2 1 1 1 | 9 18 1 4 | 9 186 | (-) 36269 | -0.027129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.198347 Printed all double excitations greater than 0.025664 ******************************************************************************* -------------------------- 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 0.2130830313 5.7982842320 2 0.2882412886 7.8434444493 3 0.2937632872 7.9937056739 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.134601918522947 @@ 3 2 -107.059443661172480 @@ 3 3 -107.053921662605859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9122 % Double Excitation Contribution : 5.0878 % ||T1||/||T2|| : 4.3191 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 | | 0.843824 | | 1 3 | 2 1 | 142 | | 0.398991 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.047454 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.059773 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.054048 | | 3 1 1 1 | 31 38 4 4 | 124 206 | 40304 | 0.056749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.194846 Printed all double excitations greater than 0.045112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0274 % Double Excitation Contribution : 4.9726 % ||T1||/||T2|| : 4.3715 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 | | 0.766183 | | 3 1 | 2 4 | 95 | | 0.510388 | | 3 1 | 3 4 | 96 | | 0.261461 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.046031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.194964 Printed all double excitations greater than 0.044599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0452 % Double Excitation Contribution : 4.9548 % ||T1||/||T2|| : 4.3798 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 | | 0.253739 | | 1 3 | 3 1 | 143 | | 0.806940 | | 1 3 | 4 1 | 144 | | 0.311482 | | 1 3 | 7 1 | 147 | | -0.308507 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | -0.045188 | | 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | -0.057868 | | 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | 0.050696 | | 3 1 1 1 | 15 41 4 4 | 108 209 | 40876 | 0.057617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.194982 Printed all double excitations greater than 0.044519 ******************************************************************************* -------------------------- 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 0.2108688272 5.7380326749 2 0.2858374793 7.7780334703 3 0.2897758379 7.8852016608 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.136816122571062 @@ 3 2 -107.061847470495366 @@ 3 3 -107.057909111840701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2966 % Double Excitation Contribution (+/-): 0.4442 % / 1.2592 % ||T1||/||T2|| : 7.5965 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 | | 0.844453 | | 1 3 | 2 1 | 142 | | 0.409611 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.029258 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.026793 | | 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.028275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.198289 Printed all double excitations greater than 0.026103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3673 % Double Excitation Contribution (+/-): 0.4182 % / 1.2145 % ||T1||/||T2|| : 7.7621 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 | | 0.747562 | | 3 1 | 2 4 | 95 | | 0.514309 | | 3 1 | 3 4 | 96 | | 0.273604 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 36 4 2 | 95 92 | (-) 17931 | -0.005338 | | 3 1 1 1 | 30 25 2 3 | 61 137 | (+) 26717 | 0.005405 | | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | -0.007862 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.005563 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (+) 26723 | -0.007333 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.010910 | | 3 1 1 1 | 13 25 3 3 | 75 137 | (-) 26731 | -0.007111 | | 3 1 1 1 | 15 25 3 3 | 77 137 | (+) 26733 | 0.005288 | | 3 1 1 1 | 15 25 3 3 | 77 137 | (-) 26733 | -0.006898 | | 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.006989 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.007635 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.005923 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.012755 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.009861 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.018667 | | 3 1 1 1 | 26 25 4 3 | 119 137 | (-) 26775 | -0.007678 | | 3 1 1 1 | 28 25 4 3 | 121 137 | (-) 26777 | -0.022309 | | 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | 0.014047 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.008489 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.010122 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.015525 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.020822 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.006154 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | 0.014963 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | -0.018553 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.006141 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | 0.016065 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | -0.019403 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | 0.005934 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005254 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005663 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.006013 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.007932 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.005154 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.008783 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | -0.006820 | | 3 1 1 1 | 12 27 1 3 | 12 139 | (-) 27060 | -0.013359 | | 3 1 1 1 | 13 27 1 3 | 13 139 | (-) 27061 | -0.005886 | | 3 1 1 1 | 15 27 1 3 | 15 139 | (-) 27063 | -0.015221 | | 3 1 1 1 | 18 27 1 3 | 18 139 | (-) 27066 | 0.010734 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.012453 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.014039 | | 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.008182 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.006510 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.007690 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.014255 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.012999 | | 3 1 1 1 | 7 27 3 3 | 69 139 | (-) 27117 | -0.012403 | | 3 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | -0.005495 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.005391 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.007114 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.009305 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.013957 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.010411 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.013085 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (+) 27148 | 0.010065 | | 3 1 1 1 | 7 27 4 3 | 100 139 | (-) 27148 | -0.012389 | | 3 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | -0.005514 | | 3 1 1 1 | 9 28 4 3 | 102 140 | (-) 27346 | -0.006382 | | 3 1 1 1 | 12 28 4 3 | 105 140 | (-) 27349 | -0.007779 | | 3 1 1 1 | 17 28 4 3 | 110 140 | (-) 27354 | 0.006241 | | 3 1 1 1 | 19 28 4 3 | 112 140 | (-) 27356 | 0.006945 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.005119 | | 3 1 1 1 | 15 41 4 4 | 108 209 | (-) 40876 | 0.005223 | | 4 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | -0.005831 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | -0.008060 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.018301 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.019759 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.011625 | | 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | -0.006470 | | 1 1 3 1 | 28 36 1 2 | 168 92 | (-) 18004 | -0.005842 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.009427 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.010673 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.020980 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.006291 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | -0.018465 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.006030 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | -0.019338 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | 0.005876 | | 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.005666 | | 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | -0.007915 | | 1 1 3 1 | 11 26 1 3 | 151 138 | (-) 27003 | -0.005358 | | 1 1 3 1 | 17 26 1 3 | 157 138 | (-) 27009 | 0.007492 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.007385 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.006610 | | 1 1 3 1 | 19 28 1 3 | 159 140 | (-) 27403 | -0.006468 | | 1 1 3 1 | 44 28 1 3 | 184 140 | (-) 27428 | 0.006686 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.006634 | | 1 1 3 1 | 50 28 1 3 | 190 140 | (+) 27434 | 0.005642 | | 1 1 3 1 | 50 28 1 3 | 190 140 | (-) 27434 | -0.006551 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.008206 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.009276 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.018026 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.005480 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | -0.015329 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | -0.015938 | | 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | 0.005172 | | 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | -0.005933 | | 4 2 1 1 | 6 11 4 4 | 54 104 | (+) 69088 | 0.005989 | | 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | -0.005348 | | 4 2 1 1 | 12 11 4 4 | 60 104 | (+) 69094 | -0.005231 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.005615 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.006663 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.012140 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.010829 | | 2 2 3 1 | 21 9 1 4 | 116 102 | (+) 68898 | -0.010014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.198361 Printed all double excitations greater than 0.005111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3534 % Double Excitation Contribution (+/-): 0.4251 % / 1.2215 % ||T1||/||T2|| : 7.7287 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 | | 0.284240 | | 1 3 | 3 1 | 143 | | 0.772392 | | 1 3 | 4 1 | 144 | | 0.322545 | | 1 3 | 7 1 | 147 | | -0.336294 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.026388 | | 3 1 1 1 | 15 41 4 4 | 108 209 | (-) 40876 | -0.027129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.198347 Printed all double excitations greater than 0.025664 ******************************************************************************* -------------------------- 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 0.2713816266 7.3846697093 2 0.2725535629 7.4165597175 3 0.3468741411 9.4389255258 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.076303323162890 @@ 4 2 -107.075131386888899 @@ 4 3 -107.000810808679404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8634 % Double Excitation Contribution : 5.1366 % ||T1||/||T2|| : 4.2975 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 | | 0.548210 | | 2 3 | 2 1 | 97 | | 0.351954 | | 3 2 | 1 1 | 65 | | 0.548211 | | 3 2 | 2 1 | 66 | | 0.351954 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.011280 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.011236 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.011236 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.011280 | | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.011477 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.015964 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.010961 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.018255 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.020195 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.039110 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.012036 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.034753 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.010473 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.037450 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.010363 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.010981 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.011675 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013003 | | 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | 0.013249 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.015847 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.017186 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.032140 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.009945 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.027593 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.028916 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.009764 | | 4 1 1 1 | 7 36 4 3 | 55 148 | 56993 | 0.010540 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.014916 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.012481 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.013851 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.025129 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.022695 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.022735 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.011783 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.022314 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.025759 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.016748 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.021448 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.022272 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.012069 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.009187 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.015847 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.017186 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.032140 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.009945 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.027593 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.028916 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.010632 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.015425 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.016417 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.012444 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013552 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.014916 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.010244 | | 4 1 1 1 | 3 55 1 4 | 3 223 | 66391 | 0.009367 | | 4 1 1 1 | 10 55 2 4 | 26 223 | 66414 | -0.009145 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.014423 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.012123 | | 4 1 1 1 | 2 55 3 4 | 34 223 | 66422 | 0.012100 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.009459 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.015784 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.011784 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.022314 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.025760 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.016748 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.021448 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.022272 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.010156 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.011219 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.012286 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.020848 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.018391 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.017193 | | 3 1 2 1 | 11 40 1 3 | 75 152 | 57517 | -0.009145 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.014423 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.012123 | | 3 1 2 1 | 19 40 1 3 | 83 152 | 57525 | 0.012100 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.011477 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.015964 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.010961 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.009764 | | 3 1 2 1 | 6 50 1 4 | 70 218 | 65828 | 0.010540 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.018255 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.020195 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.039110 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.012036 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.034753 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.010473 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.037450 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.010363 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.011219 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.012286 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.020848 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.018391 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.017193 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | -0.012069 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.009187 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.010632 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.015425 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.016417 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.012444 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013552 | | 2 1 3 1 | 11 40 1 3 | 106 152 | 57548 | -0.009235 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.012637 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.010244 | | 2 1 3 1 | 19 40 1 3 | 114 152 | 57556 | 0.009367 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.009459 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.015784 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.010981 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.011675 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013003 | | 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | 0.013249 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.010156 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.012481 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.013851 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.025129 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.022695 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.022735 | | 2 1 3 1 | 26 54 1 4 | 121 222 | 66383 | -0.009235 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.012637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.194796 Printed all double excitations greater than 0.009066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0657 % Double Excitation Contribution : 4.9343 % ||T1||/||T2|| : 4.3894 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 | | 0.550405 | | 2 3 | 2 1 | 97 | | 0.351156 | | 3 2 | 1 1 | 65 | | -0.550405 | | 3 2 | 2 1 | 66 | | -0.351156 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | 0.011344 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.011344 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.011344 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.011344 | | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | -0.011494 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.016010 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.011001 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.015677 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.018582 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.038286 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.011584 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.034560 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.010479 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.037465 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.010311 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.010966 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.011654 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.013016 | | 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | -0.013242 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.015677 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.017014 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.032017 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.009892 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.027644 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.029062 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.008968 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.009822 | | 4 1 1 1 | 7 36 4 3 | 55 148 | 56993 | -0.010611 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.014902 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.009353 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.011907 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.023931 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.022287 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.022526 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.011830 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.022404 | | 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | 0.009013 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.025873 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.016821 | | 4 1 1 1 | 11 50 1 4 | 11 218 | 65769 | 0.009107 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.021550 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.022372 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.012119 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | 0.009225 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.015677 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.017014 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.032017 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.009892 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.027644 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.029062 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.010607 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.015402 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.016395 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.012438 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013541 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.014902 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.009964 | | 4 1 1 1 | 3 55 1 4 | 3 223 | 66391 | 0.009397 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.011890 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.011253 | | 4 1 1 1 | 2 55 3 4 | 34 223 | 66422 | 0.011670 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.009482 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.015844 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.011830 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.022404 | | 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | -0.009013 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.025873 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.016821 | | 3 1 2 1 | 27 35 1 3 | 91 147 | 56903 | -0.009107 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.021550 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.022372 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | 0.010115 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.010921 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.011907 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.020496 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.018265 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.017187 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | 0.011890 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.011253 | | 3 1 2 1 | 19 40 1 3 | 83 152 | 57525 | -0.011670 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.011494 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.016010 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.011001 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.008968 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.009822 | | 3 1 2 1 | 6 50 1 4 | 70 218 | 65828 | 0.010611 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.015677 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.018582 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.038286 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.011584 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.034560 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.010479 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.037465 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.010311 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.010921 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.011907 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.020496 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.018265 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.017187 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.012119 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.009225 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | -0.010607 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | -0.015402 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | -0.016395 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | 0.012438 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.013541 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | 0.011890 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.009964 | | 2 1 3 1 | 19 40 1 3 | 114 152 | 57556 | -0.009397 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.009482 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.015844 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.010966 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.011654 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013016 | | 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | 0.013242 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.010115 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.009353 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.011907 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.023931 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.022287 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.022526 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.011890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.195003 Printed all double excitations greater than 0.008885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0572 % Double Excitation Contribution : 4.9428 % ||T1||/||T2|| : 4.3854 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 | | -0.396594 | | 2 3 | 2 1 | 97 | | 0.530693 | | 3 2 | 1 1 | 65 | | -0.396536 | | 3 2 | 2 1 | 66 | | 0.530615 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 2 1 3 | 153 64 | 12501 | -0.010891 | | 1 2 3 1 | 49 2 1 3 | 189 64 | 12537 | 0.010882 | | 3 1 1 2 | 2 9 3 1 | 64 133 | 25936 | 0.010884 | | 3 1 1 2 | 2 45 3 1 | 64 169 | 32992 | 0.010893 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.011683 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.013109 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.012092 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.028006 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.024578 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.028627 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.010244 | | 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | -0.009603 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.011234 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.009093 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.022620 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.018954 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.022492 | | 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | 0.011089 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.021883 | | 4 1 1 1 | 12 38 1 3 | 12 150 | 57202 | -0.011842 | | 4 1 1 1 | 14 38 1 3 | 14 150 | 57204 | 0.008942 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.015061 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.020183 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.037270 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.012043 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.033615 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.009950 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.036115 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.010175 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.010716 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011391 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | -0.012598 | | 4 1 1 1 | 10 38 4 3 | 58 150 | 57248 | 0.012919 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.009704 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.009341 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.014886 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.018832 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.010308 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.015910 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.015578 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.011235 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.009094 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.022623 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.018956 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.022495 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.009146 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.015307 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.011427 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.021766 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.025028 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.016618 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.020996 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.021886 | | 4 1 1 1 | 10 52 4 4 | 58 220 | 66068 | -0.011844 | | 4 1 1 1 | 12 52 4 4 | 60 220 | 66070 | 0.008943 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.010177 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.010718 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.011393 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | -0.012600 | | 4 1 1 1 | 9 53 1 4 | 9 221 | 66145 | 0.012921 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.010789 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.014883 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.018829 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.010306 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.015908 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.015576 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.015482 | | 3 1 2 1 | 13 37 1 3 | 77 149 | 57141 | 0.010691 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.012043 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.017438 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.030324 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.010147 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.026656 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.027781 | | 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | -0.009464 | | 3 1 2 1 | 25 38 1 3 | 89 150 | 57279 | 0.010300 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.011684 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.013110 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.012094 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.028010 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.024582 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.028631 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.012045 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.017440 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.030329 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.010149 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.026660 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.027785 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.009145 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.015304 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.011425 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.021763 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.025024 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.016615 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.020993 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.011827 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.011289 | | 2 1 3 1 | 22 42 1 3 | 117 154 | 57811 | -0.010532 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.010791 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.010245 | | 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | -0.009604 | | 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | 0.011090 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.015484 | | 2 1 3 1 | 28 51 1 4 | 123 219 | 66007 | 0.010693 | | 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | -0.009465 | | 2 1 3 1 | 9 52 1 4 | 104 220 | 66114 | 0.010301 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.015063 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.020186 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.037275 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.012044 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.033620 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.009952 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.036120 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.009706 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.009342 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.011829 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.011290 | | 3 2 2 2 | 4 1 1 1 | 68 225 | 66708 | -0.010533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.194995 Printed all double excitations greater than 0.008893 ******************************************************************************* -------------------------- 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 0.2689890507 7.3195644063 2 0.2722616219 7.4086155995 3 0.3464855996 9.4283527739 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.078695899094342 @@ 4 2 -107.075423327861699 @@ 4 3 -107.001199350177359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3682 % Double Excitation Contribution (+/-): 0.4043 % / 1.2275 % ||T1||/||T2|| : 7.7642 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 | | 0.549652 | | 2 3 | 2 1 | 97 | | 0.360413 | | 2 3 | 3 1 | 98 | | 0.207007 | | 3 2 | 1 1 | 65 | | 0.549650 | | 3 2 | 2 1 | 66 | | 0.360412 | | 3 2 | 3 1 | 67 | | 0.207006 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.005605 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.005656 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005656 | | 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | 0.005605 | | 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | -0.005750 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | -0.005709 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.008008 | | 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | -0.005501 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.007732 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.009173 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.019003 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.005748 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.017256 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.005218 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.018741 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.005156 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.005495 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.005843 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006514 | | 4 1 1 1 | 8 36 2 3 | 24 148 | (-) 56962 | -0.006658 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.006205 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.007468 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.011292 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.015400 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.010982 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.013636 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.011781 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.014452 | | 4 1 1 1 | 7 36 4 3 | 55 148 | (-) 56993 | -0.005286 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.006358 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007697 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.005945 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.012146 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.011411 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.011610 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.005952 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.009520 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.011266 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.010860 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.012976 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.007065 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.008451 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008796 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010791 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009215 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.011214 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.006074 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.006205 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.007468 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.015400 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.013636 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.014452 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.005556 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.006592 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.008008 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.006962 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.008491 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.005467 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.006435 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.005640 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.006992 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.006358 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007697 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.006345 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.006191 | | 4 1 1 1 | 2 55 3 4 | 34 223 | (-) 66422 | -0.006619 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.006710 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.007985 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.005952 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.009520 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.011266 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.010860 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.012976 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.007065 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.008451 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008796 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010791 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.009215 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011214 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.005210 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.006199 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.009823 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.007164 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009178 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.006964 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.008763 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.006345 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.006191 | | 3 1 2 1 | 19 40 1 3 | 83 152 | (-) 57525 | -0.006619 | | 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | -0.005750 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.005709 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008008 | | 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.005501 | | 3 1 2 1 | 6 50 1 4 | 70 218 | (-) 65828 | -0.005286 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.007732 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.009173 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.019003 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.005748 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.017256 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.005218 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.018741 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.005156 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.009823 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.009178 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.008763 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | 0.006074 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.005556 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.006592 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.008008 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.006962 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.008491 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.005467 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.006435 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.005640 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006992 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.006710 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.007985 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.005495 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.005843 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006514 | | 2 1 3 1 | 6 50 1 4 | 101 218 | (-) 65859 | -0.006658 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.005210 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.005945 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.012146 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.011411 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.011610 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.011292 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.006199 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.010982 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.007164 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.011781 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.006964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198362 Printed all double excitations greater than 0.005110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3064 % Double Excitation Contribution (+/-): 0.4140 % / 1.2795 % ||T1||/||T2|| : 7.6188 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 | | 0.559166 | | 2 3 | 2 1 | 97 | | 0.356923 | | 3 2 | 1 1 | 65 | | -0.559167 | | 3 2 | 2 1 | 66 | | -0.356922 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | -0.005725 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.005725 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005725 | | 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | 0.005725 | | 4 1 1 1 | 11 35 2 3 | 27 147 | (-) 56839 | 0.005859 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (+) 56845 | 0.005807 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.008142 | | 4 1 1 1 | 11 35 3 3 | 43 147 | (-) 56855 | 0.005588 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.009211 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.010191 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.019840 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.006096 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.017700 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.005325 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.019117 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.005281 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.005608 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.005962 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006640 | | 4 1 1 1 | 8 36 2 3 | 24 148 | (-) 56962 | 0.006782 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.006424 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.007719 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.011812 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.015789 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.011440 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.013868 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.012151 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.014657 | | 4 1 1 1 | 7 36 4 3 | 55 148 | (-) 56993 | 0.005338 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.006258 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.007584 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006205 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.006863 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.012605 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.011465 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.011543 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.006036 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.009651 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.011421 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.011011 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.013163 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.007143 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.008557 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008921 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010952 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.009334 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.011369 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.006159 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.006424 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.007719 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.015789 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.013868 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.014657 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.005489 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.006506 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.007900 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.006856 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.008368 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.005382 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.006345 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.005554 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.006895 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.006258 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.007584 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.007056 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.006090 | | 4 1 1 1 | 2 55 3 4 | 34 223 | (-) 66422 | -0.006228 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.006808 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.008101 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.006036 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.009651 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.011421 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.011011 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.013163 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.007143 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.008557 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.008921 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010952 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009334 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.011369 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.006379 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.009869 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.007385 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.009111 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.007012 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.008614 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | -0.007056 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006090 | | 3 1 2 1 | 19 40 1 3 | 83 152 | (-) 57525 | 0.006228 | | 3 1 2 1 | 9 49 1 4 | 73 217 | (-) 65705 | -0.005859 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (+) 65711 | -0.005807 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.008142 | | 3 1 2 1 | 25 49 1 4 | 89 217 | (-) 65721 | -0.005588 | | 3 1 2 1 | 6 50 1 4 | 70 218 | (-) 65828 | -0.005338 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009211 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.010191 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.019840 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.006096 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.017700 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.005325 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.019117 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.005281 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.009869 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.009111 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.008614 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.006159 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.005489 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.006506 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.007900 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.006856 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.008368 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.005382 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.006345 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | 0.005554 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006895 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.006808 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.008101 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.005608 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.005962 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006640 | | 2 1 3 1 | 6 50 1 4 | 101 218 | (-) 65859 | -0.006782 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006205 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.006863 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.012605 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.011465 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.011543 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.011812 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.006379 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.011440 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.007385 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.012151 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.007012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.198299 Printed all double excitations greater than 0.005205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2866 % Double Excitation Contribution (+/-): 0.4536 % / 1.2598 % ||T1||/||T2|| : 7.5738 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 | | -0.412884 | | 2 3 | 2 1 | 97 | | 0.530589 | | 3 2 | 1 1 | 65 | | -0.413204 | | 3 2 | 2 1 | 66 | | 0.531052 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 2 1 3 | 153 64 | (-) 12501 | 0.005428 | | 1 2 3 1 | 49 2 1 3 | 189 64 | (-) 12537 | -0.005456 | | 3 1 1 2 | 2 9 3 1 | 64 133 | (-) 25936 | 0.005451 | | 3 1 1 2 | 2 45 3 1 | 64 169 | (-) 32992 | 0.005423 | | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.006085 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.005820 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.007694 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.014744 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.012937 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.014892 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.005333 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.010780 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.006457 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.010966 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.011963 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.008632 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.010032 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.009830 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.011690 | | 4 1 1 1 | 13 37 4 3 | 61 149 | (-) 57125 | -0.005558 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.009001 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.010979 | | 4 1 1 1 | 12 38 1 3 | 12 150 | (-) 57202 | 0.005941 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008697 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.008486 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.018452 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.005436 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.016659 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.018068 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.005340 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | 0.005673 | | 4 1 1 1 | 9 38 4 3 | 57 150 | (-) 57247 | 0.006294 | | 4 1 1 1 | 10 38 4 3 | 58 150 | (-) 57248 | -0.006468 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.006726 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.007728 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.008329 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.009775 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | -0.005368 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.006806 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008263 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.006610 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.008098 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.006452 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.011954 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.010024 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.011681 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.006471 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.007697 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.005765 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.009087 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.010945 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010443 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012554 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.006926 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.008339 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.008542 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.010522 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.008993 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.010969 | | 4 1 1 1 | 10 52 4 4 | 58 220 | (-) 66068 | 0.005936 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.005335 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.005668 | | 4 1 1 1 | 8 53 1 4 | 8 221 | (-) 66144 | 0.006288 | | 4 1 1 1 | 9 53 1 4 | 9 221 | (-) 66145 | -0.006462 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.005608 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.006731 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.007734 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.008335 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.009782 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.005372 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.006811 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008269 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.006614 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.008104 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (+) 57131 | -0.005501 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.007752 | | 3 1 2 1 | 13 37 1 3 | 77 149 | (-) 57141 | -0.005354 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.007527 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006736 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.011994 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.014966 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.010587 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.013168 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.011357 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.013918 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | -0.006080 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.005815 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.007689 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.014732 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.012927 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.014881 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.010772 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.007521 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.006730 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.014953 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013157 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.013905 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.006477 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.007704 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.005770 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.009095 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.010955 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010452 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012565 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.006932 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008347 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.008550 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.010532 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.005821 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | 0.005578 | | 2 1 3 1 | 22 42 1 3 | 117 154 | (-) 57811 | 0.005307 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.005603 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.005328 | | 2 1 3 1 | 12 51 1 4 | 107 219 | (-) 65991 | -0.005553 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (+) 65997 | -0.005496 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.007745 | | 2 1 3 1 | 28 51 1 4 | 123 219 | (-) 66007 | -0.005349 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.008691 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.008477 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.018436 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.005431 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016644 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.018052 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.010958 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.011983 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.005816 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.008625 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010577 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | 0.005573 | | 3 2 2 2 | 4 1 1 1 | 68 225 | (-) 66708 | 0.005302 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.009822 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.011347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.198279 Printed all double excitations greater than 0.005236 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster RSTAR energy : -107.3476849497747594 Iter. 1: Coupled cluster CC3 energy : -107.3601119259580656 Iter. 2: Coupled cluster CC3 energy : -107.3593239942108681 Iter. 3: Coupled cluster CC3 energy : -107.3594664774354328 Iter. 4: Coupled cluster CC3 energy : -107.3595897332317577 Iter. 5: Coupled cluster CC3 energy : -107.3596128744220835 Iter. 6: Coupled cluster CC3 energy : -107.3595979874780397 Iter. 7: Coupled cluster CC3 energy : -107.3595983676741525 Iter. 8: Coupled cluster CC3 energy : -107.3596002688966138 Iter. 9: Coupled cluster CC3 energy : -107.3595998046337314 Iter. 10: Coupled cluster CC3 energy : -107.3595999698583796 Iter. 11: Coupled cluster CC3 energy : -107.3596000386166622 Iter. 12: Coupled cluster CC3 energy : -107.3595999830959897 Iter. 13: Coupled cluster CC3 energy : -107.3595999788169451 CC3 energy converged to within 0.10D-07 is -107.359599978817 Final 2-norm of the CC vector function: 3.81808431D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9736232209 Total RSTAR energy: -107.3476849498 Total CC3 energy: -107.3595999788 +--------------------------------------------+ ! 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= 0.284692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2237196529 6.0877214303 2 0.2673051634 7.2737435025 3 0.2761063025 7.5132346805 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.135880325920866 @@ 1 2 -107.092294815421042 @@ 1 3 -107.083493676303647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4946 % Double Excitation Contribution : 10.5054 % ||T1||/||T2|| : 2.9187 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 | | 0.822996 | | 1 1 | 2 4 | 170 | | 0.393105 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 176 169 | 15569 | 0.068667 | | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | 0.072075 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.090102 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.090102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9263 Printed all single excitations greater than 0.189203 Printed all double excitations greater than 0.064824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3392 % Double Excitation Contribution : 9.6608 % ||T1||/||T2|| : 3.0580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.533489 | | 2 2 | 2 1 | 226 | | 0.347129 | | 3 3 | 1 1 | 256 | | -0.533489 | | 3 3 | 2 1 | 257 | | -0.347129 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.072122 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.072122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9059 Printed all single excitations greater than 0.190094 Printed all double excitations greater than 0.062164 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5081 % Double Excitation Contribution : 11.4919 % ||T1||/||T2|| : 2.7752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.557453 | | 2 2 | 2 1 | 226 | | 0.325428 | | 3 3 | 1 1 | 256 | | 0.557453 | | 3 3 | 2 1 | 257 | | 0.325428 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.073818 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.073818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9188 Printed all single excitations greater than 0.188157 Printed all double excitations greater than 0.067800 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= 0.276106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223765 6.088948 2 0.267333 7.274506 3 0.276169 7.514937 Converged root to diff. -0.000063 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.083431101642404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5450 % Double Excitation Contribution : 10.4550 % ||T1||/||T2|| : 2.9266 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 | | 0.823229 | | 1 1 | 2 4 | 170 | | 0.393201 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 176 169 | 15569 | 0.068508 | | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | 0.071949 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.089752 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.089752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9264 Printed all single excitations greater than 0.189256 Printed all double excitations greater than 0.064668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3754 % Double Excitation Contribution : 9.6246 % ||T1||/||T2|| : 3.0643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.533587 | | 2 2 | 2 1 | 226 | | 0.347225 | | 3 3 | 1 1 | 256 | | -0.533587 | | 3 3 | 2 1 | 257 | | -0.347225 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.071928 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.071928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9060 Printed all single excitations greater than 0.190132 Printed all double excitations greater than 0.062047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5673 % Double Excitation Contribution : 11.4327 % ||T1||/||T2|| : 2.7833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.557650 | | 2 2 | 2 1 | 226 | | 0.325518 | | 3 3 | 1 1 | 256 | | 0.557650 | | 3 3 | 2 1 | 257 | | 0.325518 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.073593 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.073593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9191 Printed all single excitations greater than 0.188220 Printed all double excitations greater than 0.067625 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= 0.267333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223814 6.090283 2 0.267361 7.275272 Converged root to diff. -0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.092238660743064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5953 % Double Excitation Contribution : 10.4047 % ||T1||/||T2|| : 2.9345 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 | | 0.823468 | | 1 1 | 2 4 | 170 | | 0.393296 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 176 169 | 15569 | 0.068349 | | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | 0.071828 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.089399 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.089399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9266 Printed all single excitations greater than 0.189310 Printed all double excitations greater than 0.064513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4119 % Double Excitation Contribution : 9.5881 % ||T1||/||T2|| : 3.0708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.533688 | | 2 2 | 2 1 | 226 | | 0.347308 | | 3 3 | 1 1 | 256 | | -0.533688 | | 3 3 | 2 1 | 257 | | -0.347308 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.071733 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.071733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9062 Printed all single excitations greater than 0.190170 Printed all double excitations greater than 0.061929 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224047 6.096640 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224047 6.096632 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.135552882014053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8314 % Double Excitation Contribution : 10.1686 % ||T1||/||T2|| : 2.9722 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 | | 0.824369 | | 1 1 | 2 4 | 170 | | 0.393788 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 176 169 | 15569 | 0.067584 | | 1 1 1 1 | 11 1 4 4 | 179 169 | 16100 | 0.071242 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.087705 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.087705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9272 Printed all single excitations greater than 0.189559 Printed all double excitations greater than 0.063776 -------------------------- 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= 0.268991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2209045505 6.0111185980 2 0.2624002531 7.1402741044 3 0.2658842643 7.2350788725 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.138695428294625 @@ 1 2 -107.097199725699454 @@ 1 3 -107.093715714471173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1333 % Double Excitation Contribution (+/-): 1.3667 % / 2.5000 % ||T1||/||T2|| : 4.9862 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 | | 0.835686 | | 1 1 | 2 4 | 170 | | 0.411773 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.042382 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.045188 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.042382 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.045188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.196095 Printed all double excitations greater than 0.039328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6770 % Double Excitation Contribution (+/-): 1.4212 % / 1.9018 % ||T1||/||T2|| : 5.3938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.532434 | | 2 2 | 2 1 | 226 | | 0.360900 | | 2 2 | 3 1 | 227 | | 0.215464 | | 3 3 | 1 1 | 256 | | 0.532434 | | 3 3 | 2 1 | 257 | | 0.360900 | | 3 3 | 3 1 | 258 | | 0.215464 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.008934 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.008031 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.013011 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.009620 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.007677 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.008661 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.014293 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.014634 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | 0.009437 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.009867 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.010190 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.011068 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007400 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.017162 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.017975 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.012034 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.012528 | | 2 1 2 1 | 1 9 1 4 | 225 177 | (-) 25377 | -0.007412 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.017251 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.018932 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.011252 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.012363 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.010447 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.011511 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.008265 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.008793 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.011669 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.013597 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007647 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008886 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011281 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013096 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008109 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.009212 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.008934 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.008031 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.013011 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.009620 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.007677 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.008661 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.014293 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.014634 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | 0.009437 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.009867 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.010190 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.011068 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007400 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.017162 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.017975 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.012034 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.012528 | | 3 1 3 1 | 1 9 1 4 | 256 177 | (-) 32817 | -0.007412 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.017251 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.018932 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.011252 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.012363 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.010447 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.011511 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.008265 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.008793 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.011669 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.013597 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007647 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008886 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011281 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013096 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.008109 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.009212 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.025967 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.022341 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.021736 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.014538 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.014624 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.013680 | | 2 2 2 2 | 9 3 1 1 | 233 227 | (-) 27255 | 0.007725 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.028661 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.024697 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.030530 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.023372 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.010933 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018400 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.018834 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.015049 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.017381 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.024697 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.020572 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.021582 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.012959 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.009186 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.012879 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.012301 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | 0.009180 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.010698 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.030530 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.023372 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.021582 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.012959 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.016523 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.007427 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.010933 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.009186 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018400 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.018834 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.012879 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.012301 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.007427 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.015049 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.017381 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.009180 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.010698 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.025967 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.022341 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.021736 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.014538 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.014624 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.013680 | | 3 3 3 3 | 9 3 1 1 | 264 258 | (-) 34974 | 0.007725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196649 Printed all double excitations greater than 0.007292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5320 % Double Excitation Contribution (+/-): 0.9403 % / 2.5277 % ||T1||/||T2|| : 5.2759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | -0.545179 | | 2 2 | 2 1 | 226 | | -0.359735 | | 2 2 | 3 1 | 227 | | -0.197776 | | 3 3 | 1 1 | 256 | | 0.545179 | | 3 3 | 2 1 | 257 | | 0.359735 | | 3 3 | 3 1 | 258 | | 0.197776 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.009329 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | 0.010512 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.011040 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | 0.007832 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.008230 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.014318 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.015343 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.009061 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.010226 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.010520 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.011291 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.017193 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.018790 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | -0.011588 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.012926 | | 2 1 2 1 | 1 9 1 4 | 225 177 | (-) 25377 | 0.007656 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.017470 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.019626 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.010989 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.012573 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.010502 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.011966 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.008025 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.008995 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.011856 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.014035 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.007509 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.008972 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011405 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.013531 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.007917 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009325 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.009329 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.010512 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.011040 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.007832 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.008230 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.014318 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.015343 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | 0.009061 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.010226 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.010520 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.011291 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.017193 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.018790 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.011588 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.012926 | | 3 1 3 1 | 1 9 1 4 | 256 177 | (-) 32817 | -0.007656 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.017470 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.019626 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.010989 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.012573 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.010502 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.011966 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.008025 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.008995 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.011856 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.014035 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007509 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008972 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011405 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013531 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.007917 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.009325 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.007557 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.027225 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023170 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.022429 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.015019 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.014874 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.013796 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.030673 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.026397 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.022902 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.033291 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.011903 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017524 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021142 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.015359 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.018086 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.026397 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.021727 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.012446 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.023050 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.009727 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.011317 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.014386 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.009064 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.010893 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.022902 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.033291 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.012446 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.023050 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.016980 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | -0.007625 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.007824 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.011903 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.009727 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | -0.007625 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.017524 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021142 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.011317 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.014386 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.007824 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.015359 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.018086 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.009064 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.010893 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.007557 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.027225 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023170 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.022429 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.015019 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.014874 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.013796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196501 Printed all double excitations greater than 0.007449 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= 0.265884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220923 6.011632 2 0.262410 7.140530 3 0.265899 7.235484 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.093700824271338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1407 % Double Excitation Contribution (+/-): 1.3637 % / 2.4957 % ||T1||/||T2|| : 4.9911 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 | | 0.835731 | | 1 1 | 2 4 | 170 | | 0.411760 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.042324 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.045129 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.042324 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.045129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.196103 Printed all double excitations greater than 0.039290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6821 % Double Excitation Contribution (+/-): 1.4185 % / 1.8994 % ||T1||/||T2|| : 5.3981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.532464 | | 2 2 | 2 1 | 226 | | 0.360896 | | 2 2 | 3 1 | 227 | | 0.215462 | | 3 3 | 1 1 | 256 | | 0.532464 | | 3 3 | 2 1 | 257 | | 0.360896 | | 3 3 | 3 1 | 258 | | 0.215462 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.008930 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.008016 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.012990 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.009607 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.007671 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.008650 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.014274 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.014615 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | 0.009425 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.009856 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.010177 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.011056 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007392 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.017145 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.017958 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.012024 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.012518 | | 2 1 2 1 | 1 9 1 4 | 225 177 | (-) 25377 | -0.007406 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.017238 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.018918 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.011244 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.012354 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.010440 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.011504 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.008260 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.008788 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.011664 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.013592 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007643 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008882 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011278 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013092 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008106 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.009209 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.008930 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.008016 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.012990 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.009607 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.007671 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.008650 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.014274 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.014615 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | 0.009425 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.009856 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.010177 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.011056 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007392 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.017145 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.017958 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.012024 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.012518 | | 3 1 3 1 | 1 9 1 4 | 256 177 | (-) 32817 | -0.007406 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.017238 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.018918 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.011244 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.012354 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.010440 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.011504 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.008260 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.008788 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.011664 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.013592 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007643 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008882 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011278 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013092 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.008106 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.009209 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.025938 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.022329 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.021729 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.014521 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.014616 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.013676 | | 2 2 2 2 | 9 3 1 1 | 233 227 | (-) 27255 | 0.007724 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.028614 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.024659 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.030494 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.023343 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.010920 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018386 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.018821 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.015042 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.017374 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.024659 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.020542 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.021558 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.012943 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.009175 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.012870 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.012292 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | 0.009175 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.010693 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.030494 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.023343 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.021558 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.012943 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.016511 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.007423 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.010920 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.009175 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018386 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.018821 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.012870 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.012292 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.007423 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.015042 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.017374 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.009175 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.010693 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.025938 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.022329 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.021729 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.014521 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.014616 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.013676 | | 3 3 3 3 | 9 3 1 1 | 264 258 | (-) 34974 | 0.007724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196654 Printed all double excitations greater than 0.007286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5373 % Double Excitation Contribution (+/-): 0.9387 % / 2.5239 % ||T1||/||T2|| : 5.2801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | -0.545206 | | 2 2 | 2 1 | 226 | | -0.359743 | | 2 2 | 3 1 | 227 | | -0.197760 | | 3 3 | 1 1 | 256 | | 0.545206 | | 3 3 | 2 1 | 257 | | 0.359743 | | 3 3 | 3 1 | 258 | | 0.197760 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | -0.009327 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | 0.010493 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.011022 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | 0.007820 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.008217 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | -0.014299 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | 0.015324 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.009051 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | 0.010215 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | -0.010507 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | 0.011277 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | -0.017176 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | 0.018773 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | -0.011578 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | 0.012915 | | 2 1 2 1 | 1 9 1 4 | 225 177 | (-) 25377 | 0.007650 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | -0.017457 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | 0.019613 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | -0.010981 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | 0.012564 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | 0.010495 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | -0.011959 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | 0.008021 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | -0.008990 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.011850 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.014029 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.007505 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.008968 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.011401 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.013527 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.007914 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.009322 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.009327 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.010493 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.011022 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.007820 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.008217 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.014299 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.015324 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | 0.009051 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.010215 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.010507 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.011277 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.017176 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.018773 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.011578 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.012915 | | 3 1 3 1 | 1 9 1 4 | 256 177 | (-) 32817 | -0.007650 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.017457 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.019613 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.010981 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.012564 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.010495 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.011959 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.008021 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.008990 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.011850 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.014029 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007505 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008968 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011401 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013527 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.007914 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.009322 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.007548 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.027195 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.023157 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.022422 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.015003 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.014866 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.013792 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.030623 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.026359 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.022871 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.033255 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.011890 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017510 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.021130 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.015352 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.018082 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.026359 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.021699 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.012430 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.023028 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.009717 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.011308 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.014379 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | -0.009059 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | -0.010890 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.022871 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.033255 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.012430 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.023028 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.016971 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | -0.007620 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | -0.007823 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.011890 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.009717 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | -0.007620 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.017510 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.021130 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.011308 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.014379 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | -0.007823 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.015352 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.018082 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.009059 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.010890 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.007548 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.027195 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.023157 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.022422 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.015003 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.014866 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.013792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196507 Printed all double excitations greater than 0.007443 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= 0.262410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220940 6.012074 2 0.262418 7.140765 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.097181668630697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1495 % Double Excitation Contribution (+/-): 1.3597 % / 2.4907 % ||T1||/||T2|| : 4.9971 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 | | 0.835766 | | 1 1 | 2 4 | 170 | | 0.411767 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.042246 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.045055 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.042246 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.045055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.196112 Printed all double excitations greater than 0.039245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6884 % Double Excitation Contribution (+/-): 1.4150 % / 1.8967 % ||T1||/||T2|| : 5.4034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 225 | | 0.532490 | | 2 2 | 2 1 | 226 | | 0.360891 | | 2 2 | 3 1 | 227 | | 0.215471 | | 3 3 | 1 1 | 256 | | 0.532490 | | 3 3 | 2 1 | 257 | | 0.360891 | | 3 3 | 3 1 | 258 | | 0.215471 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 13 1 3 | 225 125 | (-) 25325 | 0.008929 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.007994 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | 0.012963 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.009590 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.007662 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | 0.008634 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (+) 25372 | 0.014248 | | 2 1 2 1 | 1 4 1 4 | 225 172 | (-) 25372 | -0.014592 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | 0.009410 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.009842 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (+) 25374 | 0.010159 | | 2 1 2 1 | 1 6 1 4 | 225 174 | (-) 25374 | -0.011039 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.007383 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (+) 25376 | 0.017123 | | 2 1 2 1 | 1 8 1 4 | 225 176 | (-) 25376 | -0.017938 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (+) 25601 | 0.012010 | | 2 1 2 1 | 2 8 1 4 | 226 176 | (-) 25601 | -0.012505 | | 2 1 2 1 | 1 9 1 4 | 225 177 | (-) 25377 | -0.007397 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (+) 25379 | 0.017222 | | 2 1 2 1 | 1 11 1 4 | 225 179 | (-) 25379 | -0.018902 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (+) 25604 | 0.011234 | | 2 1 2 1 | 2 11 1 4 | 226 179 | (-) 25604 | -0.012344 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (+) 25382 | -0.010433 | | 2 1 2 1 | 1 14 1 4 | 225 182 | (-) 25382 | 0.011497 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (+) 25607 | -0.008254 | | 2 1 2 1 | 2 14 1 4 | 226 182 | (-) 25607 | 0.008782 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.011658 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.013586 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.007639 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.008878 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.011275 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.013090 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | -0.008104 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.009206 | | 3 1 3 1 | 1 13 1 3 | 256 125 | (-) 32765 | 0.008929 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.007994 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | 0.012963 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.009590 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.007662 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | 0.008634 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (+) 32812 | 0.014248 | | 3 1 3 1 | 1 4 1 4 | 256 172 | (-) 32812 | -0.014592 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | 0.009410 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.009842 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (+) 32814 | 0.010159 | | 3 1 3 1 | 1 6 1 4 | 256 174 | (-) 32814 | -0.011039 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.007383 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (+) 32816 | 0.017123 | | 3 1 3 1 | 1 8 1 4 | 256 176 | (-) 32816 | -0.017938 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (+) 33072 | 0.012010 | | 3 1 3 1 | 2 8 1 4 | 257 176 | (-) 33072 | -0.012505 | | 3 1 3 1 | 1 9 1 4 | 256 177 | (-) 32817 | -0.007397 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (+) 32819 | 0.017222 | | 3 1 3 1 | 1 11 1 4 | 256 179 | (-) 32819 | -0.018902 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (+) 33075 | 0.011234 | | 3 1 3 1 | 2 11 1 4 | 257 179 | (-) 33075 | -0.012344 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (+) 32822 | -0.010433 | | 3 1 3 1 | 1 14 1 4 | 256 182 | (-) 32822 | 0.011497 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (+) 33078 | -0.008254 | | 3 1 3 1 | 2 14 1 4 | 257 182 | (-) 33078 | 0.008782 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.011658 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.013586 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.007639 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.008878 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | -0.011275 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | 0.013090 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | -0.008104 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | 0.009206 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.025907 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.022315 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.021724 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.014504 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.014607 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | 0.013672 | | 2 2 2 2 | 9 3 1 1 | 233 227 | (-) 27255 | 0.007722 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.028547 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.024607 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.030443 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.023308 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.010901 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.018369 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.018806 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.015037 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.017368 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.024607 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.020504 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.021525 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.012924 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.009162 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.012859 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.012283 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (+) 34942 | 0.009172 | | 3 2 3 2 | 9 2 1 1 | 264 226 | (-) 34942 | 0.010689 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.030443 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.023308 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.021525 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.012924 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.016495 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | 0.007419 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.010901 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.009162 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | 0.018369 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | -0.018806 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | 0.012859 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | -0.012283 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | 0.007419 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | 0.015037 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | -0.017368 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (+) 33129 | 0.009172 | | 3 2 3 2 | 2 9 1 1 | 257 233 | (-) 33129 | -0.010689 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.025907 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | 0.022315 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | 0.021724 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.014504 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | 0.014607 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | 0.013672 | | 3 3 3 3 | 9 3 1 1 | 264 258 | (-) 34974 | 0.007722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196660 Printed all double excitations greater than 0.007279 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.220940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221087 6.016092 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221089 6.016141 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.138510873908146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2465 % Double Excitation Contribution (+/-): 1.3156 % / 2.4379 % ||T1||/||T2|| : 5.0637 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 | | 0.835943 | | 1 1 | 2 4 | 170 | | 0.411957 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.041370 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.044244 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.041370 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.044244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.196211 Printed all double excitations greater than 0.038748 ******************************************************************************* -------------------------- 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= 0.293763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2070310063 5.6336002562 2 0.2838759645 7.7246579380 3 0.2899243366 7.8892425148 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.152568972503516 @@ 2 2 -107.075724014315171 @@ 2 3 -107.069675642227452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3100 % Double Excitation Contribution : 10.6900 % ||T1||/||T2|| : 2.8904 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 | | 0.818906 | | 1 2 | 2 1 | 126 | | 0.389710 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.100841 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.074941 | | 2 1 1 1 | 25 15 1 4 | 25 183 | 35697 | 0.066970 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.091604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9226 Printed all single excitations greater than 0.189008 Printed all double excitations greater than 0.065391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2414 % Double Excitation Contribution : 9.7586 % ||T1||/||T2|| : 3.0410 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 | | 0.745021 | | 2 1 | 2 4 | 95 | | 0.502789 | | 2 1 | 3 4 | 96 | | 0.248987 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.063292 | | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.078918 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.079981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.189991 Printed all double excitations greater than 0.062477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1434 % Double Excitation Contribution : 9.8566 % ||T1||/||T2|| : 3.0241 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 | | 0.234283 | | 1 2 | 3 1 | 127 | | 0.786178 | | 1 2 | 4 1 | 128 | | 0.316411 | | 1 2 | 7 1 | 131 | | -0.297752 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | -0.094261 | | 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | 0.068593 | | 2 1 1 1 | 9 18 1 4 | 9 186 | 36269 | 0.067880 | | 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | -0.083556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.189888 Printed all double excitations greater than 0.062791 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= 0.289924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207050 5.634129 2 0.283887 7.724959 3 0.289936 7.889554 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.069664184987914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3322 % Double Excitation Contribution : 10.6678 % ||T1||/||T2|| : 2.8938 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 | | 0.819004 | | 1 2 | 2 1 | 126 | | 0.389761 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.100701 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.074886 | | 2 1 1 1 | 25 15 1 4 | 25 183 | 35697 | 0.066953 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.091445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9226 Printed all single excitations greater than 0.189031 Printed all double excitations greater than 0.065323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2590 % Double Excitation Contribution : 9.7410 % ||T1||/||T2|| : 3.0440 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 | | 0.745098 | | 2 1 | 2 4 | 95 | | 0.502830 | | 2 1 | 3 4 | 96 | | 0.249016 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.063248 | | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.078794 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.079860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.190010 Printed all double excitations greater than 0.062421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1616 % Double Excitation Contribution : 9.8384 % ||T1||/||T2|| : 3.0272 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 | | 0.234371 | | 1 2 | 3 1 | 127 | | 0.786258 | | 1 2 | 4 1 | 128 | | 0.316413 | | 1 2 | 7 1 | 131 | | -0.297770 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | 36263 | -0.094145 | | 2 1 1 1 | 7 18 1 4 | 7 186 | 36267 | 0.068550 | | 2 1 1 1 | 9 18 1 4 | 9 186 | 36269 | 0.067865 | | 2 1 1 1 | 3 18 2 4 | 34 186 | 36294 | -0.083425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.189907 Printed all double excitations greater than 0.062733 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= 0.283887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207081 5.634958 2 0.283908 7.725527 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.075692091863417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3665 % Double Excitation Contribution : 10.6335 % ||T1||/||T2|| : 2.8990 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 | | 0.819174 | | 1 2 | 2 1 | 126 | | 0.389825 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.100486 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.074804 | | 2 1 1 1 | 25 15 1 4 | 25 183 | 35697 | 0.066930 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.091197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9228 Printed all single excitations greater than 0.189068 Printed all double excitations greater than 0.065218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2858 % Double Excitation Contribution : 9.7142 % ||T1||/||T2|| : 3.0486 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 | | 0.745219 | | 2 1 | 2 4 | 95 | | 0.502893 | | 2 1 | 3 4 | 96 | | 0.249052 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.063180 | | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.078603 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.079675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.190038 Printed all double excitations greater than 0.062335 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207445 5.644868 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207444 5.644852 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.152155495270478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7676 % Double Excitation Contribution : 10.2324 % ||T1||/||T2|| : 2.9619 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 | | 0.820879 | | 1 2 | 2 1 | 126 | | 0.390628 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.097917 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | 0.073810 | | 2 1 1 1 | 25 15 1 4 | 25 183 | 35697 | 0.066623 | | 2 1 1 1 | 19 15 2 4 | 50 183 | 35722 | -0.088229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9240 Printed all single excitations greater than 0.189492 Printed all double excitations greater than 0.063976 ******************************************************************************* -------------------------- 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= 0.289776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2057896635 5.5998216001 2 0.2824410675 7.6856124034 3 0.2867162558 7.8019461963 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.153810315312171 @@ 2 2 -107.077158911354161 @@ 2 3 -107.072883722999023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0244 % Double Excitation Contribution (+/-): 1.2025 % / 2.7731 % ||T1||/||T2|| : 4.9146 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 | | 0.839402 | | 1 2 | 2 1 | 126 | | 0.406316 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.050910 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.043399 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.046831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.195984 Printed all double excitations greater than 0.039878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4700 % Double Excitation Contribution (+/-): 1.0506 % / 2.4794 % ||T1||/||T2|| : 5.2276 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 | | 0.748925 | | 2 1 | 2 4 | 95 | | 0.516209 | | 2 1 | 3 4 | 96 | | 0.264014 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.039515 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.039265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.196438 Printed all double excitations greater than 0.037577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3772 % Double Excitation Contribution (+/-): 1.1071 % / 2.5157 % ||T1||/||T2|| : 5.1578 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 | | 0.262811 | | 1 2 | 3 1 | 127 | | 0.774004 | | 1 2 | 4 1 | 128 | | 0.332944 | | 1 2 | 7 1 | 131 | | -0.328935 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.044622 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.041166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.196344 Printed all double excitations greater than 0.038067 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= 0.286716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205813 5.600450 2 0.282456 7.686018 3 0.286732 7.802373 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.072868051873968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0319 % Double Excitation Contribution (+/-): 1.2000 % / 2.7681 % ||T1||/||T2|| : 4.9195 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 | | 0.839423 | | 1 2 | 2 1 | 126 | | 0.406337 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.050848 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.043336 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.046768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.195992 Printed all double excitations greater than 0.039840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4756 % Double Excitation Contribution (+/-): 1.0487 % / 2.4757 % ||T1||/||T2|| : 5.2320 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 | | 0.748965 | | 2 1 | 2 4 | 95 | | 0.516222 | | 2 1 | 3 4 | 96 | | 0.264001 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.039467 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.039217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.196444 Printed all double excitations greater than 0.037547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3833 % Double Excitation Contribution (+/-): 1.1049 % / 2.5117 % ||T1||/||T2|| : 5.1623 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 | | 0.262877 | | 1 2 | 3 1 | 127 | | 0.774025 | | 1 2 | 4 1 | 128 | | 0.332934 | | 1 2 | 7 1 | 131 | | -0.328916 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.044570 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.041115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.196350 Printed all double excitations greater than 0.038035 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= 0.282456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205835 5.601066 2 0.282471 7.686431 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.077128821561956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0428 % Double Excitation Contribution (+/-): 1.1962 % / 2.7610 % ||T1||/||T2|| : 4.9265 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 | | 0.839483 | | 1 2 | 2 1 | 126 | | 0.406357 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.050761 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.043238 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.046674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.196003 Printed all double excitations greater than 0.039786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4840 % Double Excitation Contribution (+/-): 1.0457 % / 2.4702 % ||T1||/||T2|| : 5.2385 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 | | 0.749007 | | 2 1 | 2 4 | 95 | | 0.516240 | | 2 1 | 3 4 | 96 | | 0.264001 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.039396 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.039146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.196453 Printed all double excitations greater than 0.037502 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.205835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206134 5.609199 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206138 5.609298 Converged root to diff. -0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.153462068180346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2196 % Double Excitation Contribution (+/-): 1.1335 % / 2.6470 % ||T1||/||T2|| : 5.0450 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 | | 0.839873 | | 1 2 | 2 1 | 126 | | 0.406729 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.049364 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.041557 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.045110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.196183 Printed all double excitations greater than 0.038887 ******************************************************************************* -------------------------- 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= 0.293763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2070310063 5.6336002562 2 0.2838759645 7.7246579380 3 0.2899243366 7.8892425148 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.152568972503531 @@ 3 2 -107.075724014315171 @@ 3 3 -107.069675642227466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3100 % Double Excitation Contribution : 10.6900 % ||T1||/||T2|| : 2.8904 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 | | 0.818906 | | 1 3 | 2 1 | 142 | | 0.389710 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.091604 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.100841 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.074941 | | 3 1 1 1 | 31 38 4 4 | 124 206 | 40304 | 0.066970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9226 Printed all single excitations greater than 0.189008 Printed all double excitations greater than 0.065391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2414 % Double Excitation Contribution : 9.7586 % ||T1||/||T2|| : 3.0410 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 | | 0.745021 | | 3 1 | 2 4 | 95 | | 0.502789 | | 3 1 | 3 4 | 96 | | 0.248987 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.063292 | | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.079981 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.078918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.189991 Printed all double excitations greater than 0.062477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1434 % Double Excitation Contribution : 9.8566 % ||T1||/||T2|| : 3.0241 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 | | 0.234283 | | 1 3 | 3 1 | 143 | | 0.786178 | | 1 3 | 4 1 | 144 | | 0.316411 | | 1 3 | 7 1 | 147 | | -0.297752 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | -0.083556 | | 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | -0.094261 | | 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | 0.068593 | | 3 1 1 1 | 15 41 4 4 | 108 209 | 40876 | 0.067880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.189888 Printed all double excitations greater than 0.062791 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= 0.289924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207050 5.634129 2 0.283887 7.724959 3 0.289936 7.889554 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.069664184987928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3322 % Double Excitation Contribution : 10.6678 % ||T1||/||T2|| : 2.8938 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 | | 0.819004 | | 1 3 | 2 1 | 142 | | 0.389761 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.091445 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.100701 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.074886 | | 3 1 1 1 | 31 38 4 4 | 124 206 | 40304 | 0.066953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9226 Printed all single excitations greater than 0.189031 Printed all double excitations greater than 0.065323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2590 % Double Excitation Contribution : 9.7410 % ||T1||/||T2|| : 3.0440 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 | | 0.745098 | | 3 1 | 2 4 | 95 | | 0.502830 | | 3 1 | 3 4 | 96 | | 0.249016 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.063248 | | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.079860 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.078794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.190010 Printed all double excitations greater than 0.062421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1616 % Double Excitation Contribution : 9.8384 % ||T1||/||T2|| : 3.0272 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 | | 0.234371 | | 1 3 | 3 1 | 143 | | 0.786258 | | 1 3 | 4 1 | 144 | | 0.316413 | | 1 3 | 7 1 | 147 | | -0.297770 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 3 4 | 71 209 | 40839 | -0.083425 | | 3 1 1 1 | 9 41 4 4 | 102 209 | 40870 | -0.094145 | | 3 1 1 1 | 13 41 4 4 | 106 209 | 40874 | 0.068550 | | 3 1 1 1 | 15 41 4 4 | 108 209 | 40876 | 0.067865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.189907 Printed all double excitations greater than 0.062733 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= 0.283887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207081 5.634958 2 0.283908 7.725527 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.075692091863417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3665 % Double Excitation Contribution : 10.6335 % ||T1||/||T2|| : 2.8990 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 | | 0.819174 | | 1 3 | 2 1 | 142 | | 0.389825 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.091197 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.100486 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.074804 | | 3 1 1 1 | 31 38 4 4 | 124 206 | 40304 | 0.066930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9228 Printed all single excitations greater than 0.189068 Printed all double excitations greater than 0.065218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2858 % Double Excitation Contribution : 9.7142 % ||T1||/||T2|| : 3.0486 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 | | 0.745219 | | 3 1 | 2 4 | 95 | | 0.502893 | | 3 1 | 3 4 | 96 | | 0.249052 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 25 4 3 | 121 137 | 26777 | 0.063180 | | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.079675 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.078603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.190038 Printed all double excitations greater than 0.062335 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207445 5.644868 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207444 5.644852 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.152155495270492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7676 % Double Excitation Contribution : 10.2324 % ||T1||/||T2|| : 2.9619 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 | | 0.820879 | | 1 3 | 2 1 | 142 | | 0.390628 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | 40267 | -0.088229 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.097917 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | 0.073810 | | 3 1 1 1 | 31 38 4 4 | 124 206 | 40304 | 0.066623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9240 Printed all single excitations greater than 0.189492 Printed all double excitations greater than 0.063976 ******************************************************************************* -------------------------- 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= 0.289776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2057896635 5.5998216001 2 0.2824410675 7.6856124034 3 0.2867162558 7.8019461963 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.153810315312185 @@ 3 2 -107.077158911354161 @@ 3 3 -107.072883722999023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0244 % Double Excitation Contribution (+/-): 1.2025 % / 2.7731 % ||T1||/||T2|| : 4.9146 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 | | 0.839402 | | 1 3 | 2 1 | 142 | | 0.406316 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.046831 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.050910 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.043399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.195984 Printed all double excitations greater than 0.039878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4700 % Double Excitation Contribution (+/-): 1.0506 % / 2.4794 % ||T1||/||T2|| : 5.2276 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 | | 0.748925 | | 3 1 | 2 4 | 95 | | 0.516209 | | 3 1 | 3 4 | 96 | | 0.264014 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.039265 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.039515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.196438 Printed all double excitations greater than 0.037577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3772 % Double Excitation Contribution (+/-): 1.1071 % / 2.5157 % ||T1||/||T2|| : 5.1578 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 | | 0.262811 | | 1 3 | 3 1 | 143 | | 0.774004 | | 1 3 | 4 1 | 144 | | 0.332944 | | 1 3 | 7 1 | 147 | | -0.328935 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.041166 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.044622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.196344 Printed all double excitations greater than 0.038067 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= 0.286716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205813 5.600450 2 0.282456 7.686018 3 0.286732 7.802373 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.072868051873982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0319 % Double Excitation Contribution (+/-): 1.2000 % / 2.7681 % ||T1||/||T2|| : 4.9195 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 | | 0.839423 | | 1 3 | 2 1 | 142 | | 0.406337 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.046768 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.050848 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.043336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.195992 Printed all double excitations greater than 0.039840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4756 % Double Excitation Contribution (+/-): 1.0487 % / 2.4757 % ||T1||/||T2|| : 5.2320 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 | | 0.748965 | | 3 1 | 2 4 | 95 | | 0.516222 | | 3 1 | 3 4 | 96 | | 0.264001 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.039217 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.039467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.196444 Printed all double excitations greater than 0.037547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3833 % Double Excitation Contribution (+/-): 1.1049 % / 2.5117 % ||T1||/||T2|| : 5.1623 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 | | 0.262877 | | 1 3 | 3 1 | 143 | | 0.774025 | | 1 3 | 4 1 | 144 | | 0.332934 | | 1 3 | 7 1 | 147 | | -0.328916 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.041115 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.044570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.196350 Printed all double excitations greater than 0.038035 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= 0.282456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205835 5.601066 2 0.282471 7.686431 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.077128821561956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0428 % Double Excitation Contribution (+/-): 1.1962 % / 2.7610 % ||T1||/||T2|| : 4.9265 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 | | 0.839483 | | 1 3 | 2 1 | 142 | | 0.406357 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.046674 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.050761 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.043238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.196003 Printed all double excitations greater than 0.039786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4840 % Double Excitation Contribution (+/-): 1.0457 % / 2.4702 % ||T1||/||T2|| : 5.2385 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 | | 0.749007 | | 3 1 | 2 4 | 95 | | 0.516240 | | 3 1 | 3 4 | 96 | | 0.264001 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.039146 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.039396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.196453 Printed all double excitations greater than 0.037502 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.205835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206134 5.609199 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206138 5.609298 Converged root to diff. -0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.153462068180360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2196 % Double Excitation Contribution (+/-): 1.1335 % / 2.6470 % ||T1||/||T2|| : 5.0450 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 | | 0.839873 | | 1 3 | 2 1 | 142 | | 0.406729 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.045110 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.049364 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.041557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.196183 Printed all double excitations greater than 0.038887 ******************************************************************************* -------------------------- 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= 0.346874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2670837354 7.2677181405 2 0.2683524262 7.3022409731 3 0.3421951724 9.3116043109 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.092516243404560 @@ 4 2 -107.091247552612359 @@ 4 3 -107.017404806421197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6959 % Double Excitation Contribution : 10.3041 % ||T1||/||T2|| : 2.9504 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 | | 0.531499 | | 2 3 | 2 1 | 97 | | 0.346107 | | 3 2 | 1 1 | 65 | | 0.531499 | | 3 2 | 2 1 | 66 | | 0.346107 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.064438 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.064438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9016 Printed all single excitations greater than 0.189416 Printed all double excitations greater than 0.064200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8445 % Double Excitation Contribution : 10.1555 % ||T1||/||T2|| : 2.9744 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 | | 0.534001 | | 2 3 | 2 1 | 97 | | 0.344949 | | 3 2 | 1 1 | 65 | | -0.534001 | | 3 2 | 2 1 | 66 | | -0.344949 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.064248 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.064248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9036 Printed all single excitations greater than 0.189573 Printed all double excitations greater than 0.063735 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7008 % Double Excitation Contribution : 10.2992 % ||T1||/||T2|| : 2.9512 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 | | -0.386273 | | 2 3 | 2 1 | 97 | | 0.513827 | | 3 2 | 1 1 | 65 | | -0.386218 | | 3 2 | 2 1 | 66 | | 0.513753 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.013504 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.024795 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.026016 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.048143 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.013878 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.034368 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.034252 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.024372 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.023910 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.044285 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.029184 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.028340 | | 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | 0.014034 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.025925 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.030531 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.034936 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.061048 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.019864 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.045597 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.042321 | | 4 1 1 1 | 12 42 4 3 | 60 154 | 57754 | -0.012877 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.017303 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.013512 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.016941 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.026066 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.029335 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.014755 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.020913 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.018529 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.024375 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.023914 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.044292 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.029188 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.028344 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.021202 | | 4 1 1 1 | 16 52 2 4 | 32 220 | 66042 | -0.015769 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.029431 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.021595 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.036072 | | 4 1 1 1 | 7 52 3 4 | 39 220 | 66049 | 0.014814 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.037407 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.023223 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.026799 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.025929 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.016728 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.022266 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.016939 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.026062 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.029331 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.014753 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020910 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.018527 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.017687 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.028567 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.033774 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.055658 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.018524 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.039277 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.034096 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.013506 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.024798 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.026020 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.048150 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.013880 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.034373 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.034257 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.028571 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.033779 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.055666 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.018527 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.039283 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.034101 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.021199 | | 2 1 3 1 | 17 37 1 3 | 112 149 | 57176 | -0.015767 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.029427 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.021592 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.036067 | | 2 1 3 1 | 24 37 1 3 | 119 149 | 57183 | 0.014812 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.037402 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.023219 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.026795 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.019195 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.015318 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.016731 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.022269 | | 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | 0.014036 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.017690 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.030536 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.034941 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.061057 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.019867 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.045604 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.042327 | | 2 1 3 1 | 11 56 1 4 | 106 224 | 66620 | -0.012879 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.017305 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.013514 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.019198 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.015321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.189421 Printed all double excitations greater than 0.012837 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= 0.342195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267101 7.268197 2 0.268369 7.302698 3 0.342212 9.312061 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.017388040071523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7195 % Double Excitation Contribution : 10.2805 % ||T1||/||T2|| : 2.9542 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 | | 0.531572 | | 2 3 | 2 1 | 97 | | 0.346159 | | 3 2 | 1 1 | 65 | | 0.531572 | | 3 2 | 2 1 | 66 | | 0.346159 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.064333 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.064333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9017 Printed all single excitations greater than 0.189441 Printed all double excitations greater than 0.064126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8687 % Double Excitation Contribution : 10.1313 % ||T1||/||T2|| : 2.9783 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 | | 0.534074 | | 2 3 | 2 1 | 97 | | 0.345003 | | 3 2 | 1 1 | 65 | | -0.534074 | | 3 2 | 2 1 | 66 | | -0.345003 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.064141 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.064141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9037 Printed all single excitations greater than 0.189598 Printed all double excitations greater than 0.063659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7266 % Double Excitation Contribution : 10.2734 % ||T1||/||T2|| : 2.9553 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 | | -0.386340 | | 2 3 | 2 1 | 97 | | 0.513896 | | 3 2 | 1 1 | 65 | | -0.386285 | | 3 2 | 2 1 | 66 | | 0.513822 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.013501 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.024737 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.025946 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.048057 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.013847 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.034337 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.034241 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.024303 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.023832 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.044189 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.029151 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.028328 | | 4 1 1 1 | 13 37 4 3 | 61 149 | 57125 | 0.014027 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.025919 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.030456 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.034872 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.060953 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.019834 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.045561 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.042307 | | 4 1 1 1 | 12 42 4 3 | 60 154 | 57754 | -0.012863 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.017276 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | -0.013501 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.016900 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | -0.026022 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | -0.029299 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | 0.014742 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.020901 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.018525 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.024306 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.023836 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.044196 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.029155 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.028332 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.021142 | | 4 1 1 1 | 16 52 2 4 | 32 220 | 66042 | -0.015729 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.029371 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.021552 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.036021 | | 4 1 1 1 | 7 52 3 4 | 39 220 | 66049 | 0.014794 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.037368 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.023205 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.026785 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.025922 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.016668 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | -0.022211 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.016898 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.026018 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | -0.029295 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | 0.014740 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020898 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.018522 | | 3 1 2 1 | 3 37 1 3 | 67 149 | 57131 | -0.017684 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.028484 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.033702 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.055553 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.018491 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.039238 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.034083 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | 0.013503 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.024741 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.025950 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.048064 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.013849 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.034342 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.034246 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.028488 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.033706 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.055561 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.018493 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.039244 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.034088 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.021139 | | 2 1 3 1 | 17 37 1 3 | 112 149 | 57176 | -0.015726 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.029367 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.021549 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.036015 | | 2 1 3 1 | 24 37 1 3 | 119 149 | 57183 | 0.014792 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.037362 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.023201 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.026781 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.019169 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | -0.015307 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.016671 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | -0.022214 | | 2 1 3 1 | 12 51 1 4 | 107 219 | 65991 | 0.014029 | | 2 1 3 1 | 18 51 1 4 | 113 219 | 65997 | -0.017686 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.030461 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.034877 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.060962 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.019837 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.045567 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.042313 | | 2 1 3 1 | 11 56 1 4 | 106 224 | 66620 | -0.012865 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.017279 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | -0.013503 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.019171 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | -0.015309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.189448 Printed all double excitations greater than 0.012821 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= 0.268369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267360 7.275223 2 0.268618 7.309468 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= 0.268618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267359 7.275213 2 0.268617 7.309449 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.090982644501537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0647 % Double Excitation Contribution : 9.9353 % ||T1||/||T2|| : 3.0108 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 | | 0.532598 | | 2 3 | 2 1 | 97 | | 0.346685 | | 3 2 | 1 1 | 65 | | 0.532598 | | 3 2 | 2 1 | 66 | | 0.346685 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.014483 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.018256 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.032091 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.035251 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.062808 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.020017 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.046917 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.012908 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.043881 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.012647 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.031211 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.033594 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.057406 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.018415 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.040393 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.035481 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.017945 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.020654 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.022936 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.039691 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.013697 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.030613 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.026716 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.022055 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.036684 | | 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | 0.014940 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.038359 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.023357 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.027429 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026417 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.031211 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.033594 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.057406 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.018415 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.040393 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.035481 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.013556 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.019508 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.014031 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.024808 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.024205 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.017311 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.017285 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.017945 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012690 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.018877 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.014414 | | 4 1 1 1 | 2 55 3 4 | 34 223 | 66422 | 0.013174 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.021470 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.016009 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.029920 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.022055 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.036684 | | 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | 0.014940 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.038359 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.023357 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.027429 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026417 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.020372 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.022171 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.036186 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.013042 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.026680 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.021059 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.018877 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.014414 | | 3 1 2 1 | 19 40 1 3 | 83 152 | 57525 | 0.013174 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.014483 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.018256 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.032091 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.035251 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.062808 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.020017 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.046917 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.012908 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.043881 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.012647 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.020372 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.022171 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.036186 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.013042 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.026680 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.021059 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.013556 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.019508 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.014031 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.024808 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.024205 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.017311 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.017285 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.017403 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012690 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.021470 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.016009 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.029920 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.020654 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.022936 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.039691 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.013697 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.030613 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.026716 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.017403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.189805 Printed all double excitations greater than 0.012608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2223 % Double Excitation Contribution : 9.7777 % ||T1||/||T2|| : 3.0376 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 | | 0.535062 | | 2 3 | 2 1 | 97 | | 0.345602 | | 3 2 | 1 1 | 65 | | -0.535062 | | 3 2 | 2 1 | 66 | | -0.345602 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.062575 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.062575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9051 Printed all single excitations greater than 0.189971 Printed all double excitations greater than 0.062539 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267361 7.275263 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.092238973347591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0647 % Double Excitation Contribution : 9.9353 % ||T1||/||T2|| : 3.0108 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 | | 0.532598 | | 2 3 | 2 1 | 97 | | 0.346685 | | 3 2 | 1 1 | 65 | | 0.532598 | | 3 2 | 2 1 | 66 | | 0.346685 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.014483 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.018256 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.032091 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.035251 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.062808 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.020017 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.046917 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.012908 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.043881 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.012647 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.031211 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.033594 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.057406 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.018415 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.040393 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.035481 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.017945 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.020654 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.022936 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.039691 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.013697 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.030613 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.026716 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.022055 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.036684 | | 4 1 1 1 | 5 50 1 4 | 5 218 | 65763 | 0.014940 | | 4 1 1 1 | 7 50 1 4 | 7 218 | 65765 | 0.038359 | | 4 1 1 1 | 10 50 1 4 | 10 218 | 65768 | -0.023357 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.027429 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.026417 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.031211 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.033594 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.057406 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.018415 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.040393 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.035481 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.013556 | | 4 1 1 1 | 2 52 3 4 | 34 220 | 66044 | 0.019508 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.014031 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.024808 | | 4 1 1 1 | 9 52 3 4 | 41 220 | 66051 | 0.024205 | | 4 1 1 1 | 12 52 3 4 | 44 220 | 66054 | -0.017311 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.017285 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.017945 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | 0.012690 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.018877 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.014414 | | 4 1 1 1 | 2 55 3 4 | 34 223 | 66422 | 0.013174 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.021470 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.016009 | | 3 1 2 1 | 16 35 1 3 | 80 147 | 56892 | 0.029920 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.022055 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.036684 | | 3 1 2 1 | 21 35 1 3 | 85 147 | 56897 | 0.014940 | | 3 1 2 1 | 23 35 1 3 | 87 147 | 56899 | 0.038359 | | 3 1 2 1 | 26 35 1 3 | 90 147 | 56902 | -0.023357 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.027429 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.026417 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.020372 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.022171 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.036186 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.013042 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.026680 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | 0.021059 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.018877 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.014414 | | 3 1 2 1 | 19 40 1 3 | 83 152 | 57525 | 0.013174 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | 0.014483 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.018256 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.032091 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.035251 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.062808 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.020017 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.046917 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.012908 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.043881 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.012647 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.020372 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.022171 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.036186 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.013042 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.026680 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | 0.021059 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.013556 | | 2 1 3 1 | 19 37 1 3 | 114 149 | 57178 | 0.019508 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.014031 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.024808 | | 2 1 3 1 | 26 37 1 3 | 121 149 | 57185 | 0.024205 | | 2 1 3 1 | 29 37 1 3 | 124 149 | 57188 | -0.017311 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.017285 | | 2 1 3 1 | 13 40 1 3 | 108 152 | 57550 | -0.017403 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.012690 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.021470 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.016009 | | 2 1 3 1 | 31 49 1 4 | 126 217 | 65758 | 0.029920 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.020654 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.022936 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.039691 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.013697 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.030613 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | 0.026716 | | 2 1 3 1 | 28 54 1 4 | 123 222 | 66385 | -0.017403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.189805 Printed all double excitations greater than 0.012608 ******************************************************************************* -------------------------- 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= 0.346486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2656688775 7.2292178981 2 0.2682508662 7.2994773861 3 0.3419866048 9.3059288989 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.093931101325310 @@ 4 2 -107.091349112570597 @@ 4 3 -107.017613373977397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3796 % Double Excitation Contribution (+/-): 0.9865 % / 2.6339 % ||T1||/||T2|| : 5.1596 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 | | 0.544910 | | 2 3 | 2 1 | 97 | | 0.359493 | | 2 3 | 3 1 | 98 | | 0.197129 | | 3 2 | 1 1 | 65 | | 0.544910 | | 3 2 | 2 1 | 66 | | 0.359493 | | 3 2 | 3 1 | 67 | | 0.197129 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.009369 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.016578 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.018285 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.032685 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.010383 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024237 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.022572 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.015577 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017089 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.023818 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.029721 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.009464 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.017912 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020823 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.015505 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.018227 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007965 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009374 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.010299 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011683 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.020632 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.015917 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.013914 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.010967 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.011698 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.017726 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.019280 | | 4 1 1 1 | 5 50 1 4 | 5 218 | (-) 65763 | -0.007860 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.017873 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.020011 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.010680 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.012140 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011993 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.014173 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011479 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013607 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.015577 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017089 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.029720 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.009464 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020823 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.018227 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.009432 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.010552 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.011906 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.013212 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.011214 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012787 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.008143 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.009106 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.009046 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007965 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009374 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.009414 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007613 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.011184 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.011620 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.008287 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.008624 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.014957 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.015915 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.010967 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.011698 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.017726 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.019280 | | 3 1 2 1 | 21 35 1 3 | 85 147 | (-) 56897 | -0.007860 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.017873 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.020011 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.010680 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.012140 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011993 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.014173 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011479 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013607 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.009410 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010849 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.012908 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.018511 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011542 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.013782 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.009144 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.010926 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.009414 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007613 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.009369 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.016578 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018285 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.032685 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.010383 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024237 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.022572 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.009410 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010849 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.018511 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013782 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010926 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.009432 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.010552 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.011906 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.013212 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.011214 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012787 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.008143 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.009106 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.009046 | | 2 1 3 1 | 13 40 1 3 | 108 152 | (-) 57550 | 0.007848 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.011184 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.011620 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | -0.008287 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.008624 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.014957 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.015915 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010299 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011683 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.020632 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.015917 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.013914 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.023818 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.012908 | | 2 1 3 1 | 28 54 1 4 | 123 222 | (-) 66385 | 0.007848 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.017912 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011542 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.015505 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.009144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196346 Printed all double excitations greater than 0.007611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2719 % Double Excitation Contribution (+/-): 1.0219 % / 2.7062 % ||T1||/||T2|| : 5.0816 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 | | 0.552691 | | 2 3 | 2 1 | 97 | | 0.356652 | | 3 2 | 1 1 | 65 | | -0.552689 | | 3 2 | 2 1 | 66 | | -0.356651 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.009513 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.017263 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018918 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.033522 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.010679 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024740 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.022971 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.015881 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017429 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.024707 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.030278 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.009646 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018580 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021165 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.015971 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.018471 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.007898 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009295 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.010916 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.012083 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.020913 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.015970 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.013873 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.011169 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.011904 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.018028 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.019592 | | 4 1 1 1 | 5 50 1 4 | 5 218 | (-) 65763 | -0.007980 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.018167 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.020330 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.010828 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.012310 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.012176 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.014388 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011634 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013793 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.015881 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017429 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.030278 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.009646 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021165 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.018471 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.009424 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.010530 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.011876 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.013157 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.011157 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012713 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.008095 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.009050 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008981 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007898 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009295 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.009682 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.011408 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.011845 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | 0.008450 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.008783 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.015238 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.016196 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.011169 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.011904 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.018028 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.019592 | | 3 1 2 1 | 21 35 1 3 | 85 147 | (-) 56897 | 0.007980 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.018167 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.020330 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010828 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.012310 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.012176 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.014388 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011634 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.013793 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.009427 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.010898 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.013226 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.018504 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011880 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013741 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.009254 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.010787 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | -0.009682 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.009513 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.017263 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018918 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.033522 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.010679 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024740 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.022971 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.009427 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010898 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.018504 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013741 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010787 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.009424 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.010530 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.011876 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.013157 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.011157 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.012713 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.008095 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.009050 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008981 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.011408 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.011845 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | -0.008450 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.008783 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.015238 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.016196 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010916 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012083 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.020913 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.015970 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.013873 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.024707 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.013226 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018580 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011880 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.015971 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.009254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.196236 Printed all double excitations greater than 0.007723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0071 % Double Excitation Contribution (+/-): 1.2568 % / 2.7360 % ||T1||/||T2|| : 4.9035 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 | | -0.405638 | | 2 3 | 2 1 | 97 | | 0.525576 | | 3 2 | 1 1 | 65 | | -0.405958 | | 3 2 | 2 1 | 66 | | 0.526005 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.012824 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.014165 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.025408 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018160 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.017983 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.012175 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.027176 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.013690 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.023173 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.023472 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.010572 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.014345 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.015507 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.012843 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.014880 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.011180 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.013277 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.016061 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.017116 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.031098 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.009847 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023209 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.021661 | | 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | -0.008775 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.008601 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.008868 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.012777 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.013684 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.013961 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.015396 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009374 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010976 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.008138 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009734 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.012165 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.013679 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.023453 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.015494 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.014868 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.010425 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.010889 | | 4 1 1 1 | 16 52 2 4 | 32 220 | (-) 66042 | 0.008158 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.014055 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.015088 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | 0.010105 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.011109 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.016731 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.018497 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.016960 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.019143 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.010393 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.011885 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.011556 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.013709 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.011171 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.013266 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.008880 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.008771 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.011328 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.011699 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.008607 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.008875 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.012787 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.013695 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013972 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.015408 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009381 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010985 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008145 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.009742 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.009049 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.015654 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.015785 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.024953 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.028264 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.008948 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.016970 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.019912 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.014828 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.017452 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.012813 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.014154 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.025388 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.018146 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.017968 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.027154 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.015641 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.015772 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.028241 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.008941 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.019896 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.017438 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.010434 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.010898 | | 2 1 3 1 | 17 37 1 3 | 112 149 | (-) 57176 | 0.008164 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.014066 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.015100 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | 0.010113 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.011118 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.016745 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.018512 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.016974 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.019158 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.010401 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.011895 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.011566 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.013720 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.009756 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.008873 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.008764 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.011319 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.011689 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.009042 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.016048 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.017101 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.031073 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.009839 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023190 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.021643 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.023155 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.024933 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.010563 | | 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | -0.008768 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.009748 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.014334 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.016956 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.012833 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.014815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.195966 Printed all double excitations greater than 0.007993 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= 0.341987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265694 7.229897 2 0.268279 7.300247 3 0.342020 9.306826 Converged root to diff. -0.000033 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.017580396648484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3887 % Double Excitation Contribution (+/-): 0.9838 % / 2.6275 % ||T1||/||T2|| : 5.1663 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 | | 0.544925 | | 2 3 | 2 1 | 97 | | 0.359543 | | 2 3 | 3 1 | 98 | | 0.197110 | | 3 2 | 1 1 | 65 | | 0.544925 | | 3 2 | 2 1 | 66 | | 0.359542 | | 3 2 | 3 1 | 67 | | 0.197110 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.009365 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.016536 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.018244 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.032628 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.010366 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.024215 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.022561 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.015534 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017048 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.023764 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.029663 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.009446 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.017888 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020802 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.015493 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.018216 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007962 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009371 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.010277 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011662 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.020604 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.015906 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.013910 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.010943 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.011675 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.017696 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.019251 | | 4 1 1 1 | 5 50 1 4 | 5 218 | (-) 65763 | -0.007849 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.017849 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.019987 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.010668 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.012128 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011983 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.014162 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011472 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013600 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.015534 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017048 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.029663 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.009446 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020802 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.018216 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.009415 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.010535 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.011890 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.013196 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.011203 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012775 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.008136 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.009099 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.009041 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007962 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009371 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.009406 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007609 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.011151 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.011588 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.008265 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.008603 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.014923 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.015881 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.010943 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.011675 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.017696 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.019251 | | 3 1 2 1 | 21 35 1 3 | 85 147 | (-) 56897 | -0.007849 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.017849 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.019987 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.010668 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.012128 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011983 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.014162 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011472 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013600 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.009388 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010826 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.012883 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.018483 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011529 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.013771 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.009138 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.010921 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.009406 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007609 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.009365 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.016536 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018244 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.032628 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.010366 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024215 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.022561 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.009388 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010826 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.018483 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013771 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010921 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.009415 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.010535 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.011890 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.013196 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.011203 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012775 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.008136 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.009099 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.009041 | | 2 1 3 1 | 13 40 1 3 | 108 152 | (-) 57550 | 0.007841 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.011151 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.011588 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | -0.008265 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.008603 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.014923 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.015881 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010277 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011662 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.020604 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.015906 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.013910 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.023764 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.012883 | | 2 1 3 1 | 28 54 1 4 | 123 222 | (-) 66385 | 0.007841 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.017888 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011529 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.015493 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.009138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196355 Printed all double excitations greater than 0.007601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2811 % Double Excitation Contribution (+/-): 1.0192 % / 2.6997 % ||T1||/||T2|| : 5.0882 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 | | 0.552723 | | 2 3 | 2 1 | 97 | | 0.356678 | | 3 2 | 1 1 | 65 | | -0.552721 | | 3 2 | 2 1 | 66 | | -0.356678 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.009508 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.017223 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018877 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.033464 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.010662 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024719 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.022959 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.015837 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.017387 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.024652 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.030221 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.009628 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018556 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021144 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.015959 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.018461 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.007895 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009292 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.010896 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.012063 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.020885 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.015959 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.013868 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.011145 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.011880 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.017999 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.019563 | | 4 1 1 1 | 5 50 1 4 | 5 218 | (-) 65763 | -0.007969 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.018143 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.020306 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.010817 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.012299 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.012166 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.014377 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011628 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013786 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.015837 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017387 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.030221 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.009628 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021144 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.018461 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.009407 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.010513 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.011860 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.013141 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.011146 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012702 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.008088 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.009043 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008975 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007895 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009292 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.009676 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.011375 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.011812 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | 0.008428 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.008762 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.015205 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.016163 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.011145 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.011880 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.017999 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.019563 | | 3 1 2 1 | 21 35 1 3 | 85 147 | (-) 56897 | 0.007969 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.018143 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.020306 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010817 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.012299 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.012166 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.014377 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011627 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.013786 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.009405 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.010877 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.013200 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.018476 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011867 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013730 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.009249 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.010783 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | -0.009676 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.009508 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.017223 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018877 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.033464 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.010662 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024719 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.022959 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.009405 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010877 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.018476 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013730 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010783 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.009407 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.010513 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.011860 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.013141 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.011146 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.012702 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.008088 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.009043 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008975 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.011375 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.011812 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | -0.008428 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.008762 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.015205 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.016163 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010896 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012063 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.020885 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.015959 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.013868 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.024652 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.013200 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018556 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011867 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.015959 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.009249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.196246 Printed all double excitations greater than 0.007714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0183 % Double Excitation Contribution (+/-): 1.2529 % / 2.7287 % ||T1||/||T2|| : 4.9107 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 | | -0.405702 | | 2 3 | 2 1 | 97 | | 0.525587 | | 3 2 | 1 1 | 65 | | -0.406022 | | 3 2 | 2 1 | 66 | | 0.526015 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.012789 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.014134 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.025358 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018144 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.017974 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.012137 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.027103 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.013656 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.023126 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.023422 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.010550 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.014331 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.015489 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.012835 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.014871 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.011174 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.013270 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.016026 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.017079 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.031046 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.009830 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.023188 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.021649 | | 4 1 1 1 | 16 43 1 3 | 16 155 | (-) 57836 | -0.008762 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.008581 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.008850 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | -0.012756 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | 0.013663 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | -0.013942 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | 0.015378 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009366 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010968 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.008134 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009729 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.012127 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.013645 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.023404 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.015477 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.014859 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.010397 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.010861 | | 4 1 1 1 | 16 52 2 4 | 32 220 | (-) 66042 | 0.008139 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.014027 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.015058 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (+) 66046 | 0.010084 | | 4 1 1 1 | 4 52 3 4 | 36 220 | (-) 66046 | -0.011088 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.016707 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.018470 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.016940 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.019121 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.010382 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.011873 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.011547 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.013698 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.011165 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.013259 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.008850 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.008744 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.011302 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.011672 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.008588 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.008857 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.012766 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.013673 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.013953 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.015390 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.009374 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.010977 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008141 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.009737 | | 3 1 2 1 | 3 37 1 3 | 67 149 | (-) 57131 | 0.009044 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.015617 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.015747 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.024903 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.028213 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.008932 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.016949 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.019892 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.014817 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.017442 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.012779 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.014123 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.025338 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.018130 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.017960 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.027081 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.015604 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.015734 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.028190 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.008925 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.019876 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.017427 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.010406 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.010870 | | 2 1 3 1 | 17 37 1 3 | 112 149 | (-) 57176 | 0.008146 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.014038 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.015071 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (+) 57180 | 0.010093 | | 2 1 3 1 | 21 37 1 3 | 116 149 | (-) 57180 | -0.011097 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.016720 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.018485 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.016953 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.019136 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.010391 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.011883 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.011556 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.013709 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.009744 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.008843 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.008737 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | -0.011293 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | 0.011663 | | 2 1 3 1 | 18 51 1 4 | 113 219 | (-) 65997 | 0.009036 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.016013 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.017065 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.031020 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.009821 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.023169 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.021632 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.023107 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.024883 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.010542 | | 4 2 1 2 | 15 1 2 1 | 31 225 | (-) 66671 | -0.008755 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.009736 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.014319 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.016935 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.012825 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.014805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.195978 Printed all double excitations greater than 0.007982 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= 0.268279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265888 7.235170 2 0.268513 7.306615 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= 0.268513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265890 7.235243 2 0.268516 7.306688 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.091084112730641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5333 % Double Excitation Contribution (+/-): 0.9399 % / 2.5268 % ||T1||/||T2|| : 5.2769 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 | | 0.545236 | | 2 3 | 2 1 | 97 | | 0.359685 | | 2 3 | 3 1 | 98 | | 0.197734 | | 3 2 | 1 1 | 65 | | 0.545236 | | 3 2 | 2 1 | 66 | | 0.359686 | | 3 2 | 3 1 | 67 | | 0.197734 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.009329 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.015885 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.017616 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.031784 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.010082 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.023880 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.022432 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014777 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016329 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.022900 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.028721 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.009127 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.017524 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020433 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.015359 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.018085 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007915 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009323 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.009888 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011297 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.020111 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.015703 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.013835 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.010518 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.011289 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.017189 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.018787 | | 4 1 1 1 | 5 50 1 4 | 5 218 | (-) 65763 | -0.007656 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.017469 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.019626 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.010501 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.011965 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011856 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.014035 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011405 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013532 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.014777 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016329 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.028721 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.009127 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020433 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.018085 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.009056 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.010222 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.011583 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.012922 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010985 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012569 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.008023 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.008992 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007507 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008970 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007915 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009323 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.009270 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007568 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.010507 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.011037 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.007829 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.008228 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.014313 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.015339 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.010518 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.011289 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.017189 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.018787 | | 3 1 2 1 | 21 35 1 3 | 85 147 | (-) 56897 | -0.007656 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.017469 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.019626 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.010501 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.011965 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011856 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.014035 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011405 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013532 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.008942 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010419 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.012442 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.017943 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011314 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.013549 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.009061 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.010848 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.009270 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007568 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.009329 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.015885 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.017616 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.031784 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.010082 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.023880 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.022432 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.008942 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010419 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.017943 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013549 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010848 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.009056 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.010222 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.011583 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.012922 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010985 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012569 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.008023 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008992 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007507 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008970 | | 2 1 3 1 | 13 40 1 3 | 108 152 | (-) 57550 | 0.007703 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.010507 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.011037 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | -0.007829 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.008228 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.014313 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.015339 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009888 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011297 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.020111 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.015703 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.013835 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.022900 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.012442 | | 2 1 3 1 | 28 54 1 4 | 123 222 | (-) 66385 | 0.007703 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.017524 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011314 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.015359 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.009061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196503 Printed all double excitations greater than 0.007448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4280 % Double Excitation Contribution (+/-): 0.9732 % / 2.5988 % ||T1||/||T2|| : 5.1957 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 | | 0.553025 | | 2 3 | 2 1 | 97 | | 0.356927 | | 3 2 | 1 1 | 65 | | -0.553025 | | 3 2 | 2 1 | 66 | | -0.356927 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | -0.009471 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.016651 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018287 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.032619 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.010383 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024377 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.022826 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.015077 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016663 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.023763 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.029267 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.009303 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018179 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020766 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.015819 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.018325 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.007848 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009245 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.010595 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.011745 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.020412 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.015761 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.013798 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.010706 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.011483 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.017477 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.019085 | | 4 1 1 1 | 5 50 1 4 | 5 218 | (-) 65763 | -0.007771 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.017752 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.019934 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.010645 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.012131 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.012034 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.014245 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011557 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013715 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.015077 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016663 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.029267 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.009303 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020766 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.018325 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.009045 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.010198 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.011551 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.012866 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010928 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012496 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.007974 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.008937 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008905 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007848 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009245 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.009562 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.010710 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.011244 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | 0.007979 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.008376 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | -0.014576 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | 0.015604 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.010706 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.011483 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | -0.017477 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | 0.019085 | | 3 1 2 1 | 21 35 1 3 | 85 147 | (-) 56897 | 0.007771 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | -0.017752 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | 0.019934 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | 0.010645 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | -0.012131 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.012034 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.014245 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011557 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.013715 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | -0.008971 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.010485 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | 0.012759 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | -0.017949 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011652 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013511 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | -0.009172 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.010713 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | -0.009562 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.009471 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.016651 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018287 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.032619 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.010383 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024377 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.022826 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.008971 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010485 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.017949 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013511 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010713 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | -0.009045 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | 0.010198 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | -0.011551 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | 0.012866 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | -0.010928 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | 0.012496 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | 0.007974 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | -0.008937 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.008905 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.010710 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.011244 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | -0.007979 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.008376 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.014576 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.015604 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010595 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011745 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.020412 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.015761 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.013798 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.023763 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.012759 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018179 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011652 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.015819 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.009172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.196395 Printed all double excitations greater than 0.007560 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265898 7.235453 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.093701977616021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5373 % Double Excitation Contribution (+/-): 0.9387 % / 2.5239 % ||T1||/||T2|| : 5.2801 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 | | 0.545247 | | 2 3 | 2 1 | 97 | | 0.359702 | | 2 3 | 3 1 | 98 | | 0.197733 | | 3 2 | 1 1 | 65 | | 0.545247 | | 3 2 | 2 1 | 66 | | 0.359702 | | 3 2 | 3 1 | 67 | | 0.197733 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 35 3 3 | 33 147 | (-) 56845 | 0.009328 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.015868 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.017599 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.031759 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.010073 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.023867 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.022427 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.014757 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016310 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.022874 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.028697 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.009118 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.017511 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.020423 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | 0.015354 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.018081 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.007913 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.009321 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.009877 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011286 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.020096 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.015696 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | -0.013832 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | 0.010507 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | -0.011278 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (+) 65762 | 0.017177 | | 4 1 1 1 | 4 50 1 4 | 4 218 | (-) 65762 | -0.018775 | | 4 1 1 1 | 5 50 1 4 | 5 218 | (-) 65763 | -0.007651 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (+) 65765 | 0.017458 | | 4 1 1 1 | 7 50 1 4 | 7 218 | (-) 65765 | -0.019615 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (+) 65768 | -0.010496 | | 4 1 1 1 | 10 50 1 4 | 10 218 | (-) 65768 | 0.011960 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011852 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.014030 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011402 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.013529 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.014757 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016310 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.028697 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.009118 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020423 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.018081 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (+) 66044 | 0.009048 | | 4 1 1 1 | 2 52 3 4 | 34 220 | (-) 66044 | -0.010213 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (+) 66048 | 0.011576 | | 4 1 1 1 | 6 52 3 4 | 38 220 | (-) 66048 | -0.012913 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (+) 66051 | 0.010979 | | 4 1 1 1 | 9 52 3 4 | 41 220 | (-) 66051 | -0.012563 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (+) 66054 | -0.008020 | | 4 1 1 1 | 12 52 3 4 | 44 220 | (-) 66054 | 0.008989 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.007504 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.008967 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.007913 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.009321 | | 4 1 1 1 | 12 55 2 4 | 28 223 | (-) 66416 | 0.009265 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.007566 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.010492 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.011022 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.007819 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.008218 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (+) 56892 | 0.014299 | | 3 1 2 1 | 16 35 1 3 | 80 147 | (-) 56892 | -0.015325 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.010507 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.011278 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (+) 56896 | 0.017177 | | 3 1 2 1 | 20 35 1 3 | 84 147 | (-) 56896 | -0.018775 | | 3 1 2 1 | 21 35 1 3 | 85 147 | (-) 56897 | -0.007651 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (+) 56899 | 0.017458 | | 3 1 2 1 | 23 35 1 3 | 87 147 | (-) 56899 | -0.019615 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (+) 56902 | -0.010496 | | 3 1 2 1 | 26 35 1 3 | 90 147 | (-) 56902 | 0.011960 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011852 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.014030 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011402 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.013529 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.008930 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010409 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.012429 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.017929 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.011307 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.013544 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (+) 57270 | 0.009058 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | -0.010846 | | 3 1 2 1 | 13 40 1 3 | 77 152 | (-) 57519 | 0.009265 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | -0.007566 | | 3 1 2 1 | 15 49 1 4 | 79 217 | (-) 65711 | 0.009328 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.015868 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.017599 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.031759 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.010073 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.023867 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.022427 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.008930 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010409 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.017929 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013544 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | -0.010846 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (+) 57178 | 0.009048 | | 2 1 3 1 | 19 37 1 3 | 114 149 | (-) 57178 | -0.010213 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (+) 57182 | 0.011576 | | 2 1 3 1 | 23 37 1 3 | 118 149 | (-) 57182 | -0.012913 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (+) 57185 | 0.010979 | | 2 1 3 1 | 26 37 1 3 | 121 149 | (-) 57185 | -0.012563 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (+) 57188 | -0.008020 | | 2 1 3 1 | 29 37 1 3 | 124 149 | (-) 57188 | 0.008989 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.007504 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.008967 | | 2 1 3 1 | 13 40 1 3 | 108 152 | (-) 57550 | 0.007701 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.010492 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.011022 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | -0.007819 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.008218 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (+) 65758 | 0.014299 | | 2 1 3 1 | 31 49 1 4 | 126 217 | (-) 65758 | -0.015325 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.009877 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011286 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.020096 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.015696 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | -0.013832 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.022874 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.012429 | | 2 1 3 1 | 28 54 1 4 | 123 222 | (-) 66385 | 0.007701 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.017511 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011307 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.015354 | | 3 2 2 2 | 10 12 1 1 | 74 236 | (+) 68100 | -0.009058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196507 Printed all double excitations greater than 0.007443 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9736232209 Total MP2 energy: -107.3493421424 Total CC2 energy: -107.3546812478 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1882103 | 5.12146 | 41307.381 | 90.90 | | ^1A1 | 2 | 0.2327944 | 6.33466 | 51092.456 | 91.11 | | ^1A1 | 3 | 0.2357214 | 6.41431 | 51734.865 | 89.92 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1868932 | 5.08562 | 41018.319 | 96.56 | | ^3A1 | 2 | 0.2299086 | 6.25613 | 50459.096 | 96.83 | | ^3A1 | 3 | 0.2323405 | 6.32231 | 50992.838 | 96.69 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1710900 | 4.65560 | 37549.920 | 90.66 | | ^1B1 | 2 | 0.2501783 | 6.80770 | 54907.779 | 91.08 | | ^1B1 | 3 | 0.2534356 | 6.89633 | 55622.684 | 91.07 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1707736 | 4.64699 | 37480.471 | 96.50 | | ^3B1 | 2 | 0.2495881 | 6.79164 | 54778.256 | 96.68 | | ^3B1 | 3 | 0.2513879 | 6.84061 | 55173.272 | 96.64 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1710900 | 4.65560 | 37549.920 | 90.66 | | ^1B2 | 2 | 0.2501783 | 6.80770 | 54907.779 | 91.08 | | ^1B2 | 3 | 0.2534356 | 6.89633 | 55622.684 | 91.07 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1707736 | 4.64699 | 37480.471 | 96.50 | | ^3B2 | 2 | 0.2495881 | 6.79164 | 54778.256 | 96.68 | | ^3B2 | 3 | 0.2513879 | 6.84061 | 55173.272 | 96.64 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2327945 | 6.33466 | 51092.477 | 90.75 | | ^1A2 | 2 | 0.2340100 | 6.36773 | 51359.249 | 91.01 | | ^1A2 | 3 | 0.2999049 | 8.16083 | 65821.509 | 90.41 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2323389 | 6.32226 | 50992.505 | 96.69 | | ^3A2 | 2 | 0.2338489 | 6.36335 | 51323.904 | 96.56 | | ^3A2 | 3 | 0.2999054 | 8.16084 | 65821.633 | 96.26 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.1664709705 2 ^1A1 -107.1218868850 3 ^1A1 -107.1189598572 1 ^3A1 -107.1677880323 2 ^3A1 -107.1247726895 3 ^3A1 -107.1223407784 1 ^1B1 -107.1835912212 2 ^1B1 -107.1045029957 3 ^1B1 -107.1012456494 1 ^3B1 -107.1839076541 2 ^3B1 -107.1050931447 3 ^3B1 -107.1032933216 1 ^1B2 -107.1835912212 2 ^1B2 -107.1045029957 3 ^1B2 -107.1012456494 1 ^3B2 -107.1839076541 2 ^3B2 -107.1050931447 3 ^3B2 -107.1032933216 1 ^1A2 -107.1218867913 2 ^1A2 -107.1206712870 3 ^1A2 -107.0547763849 1 ^3A2 -107.1223422978 2 ^3A2 -107.1208323311 3 ^3A2 -107.0547758190 Total SCF energy: -106.9736232209 Total RSTAR energy: -107.3546812478 Total CCSD energy: -107.3476849498 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2302298 | 6.26487 | 50529.598 | 95.01 | | ^1A1 | 2 | 0.2713815 | 7.38467 | 59561.358 | 95.00 | | ^1A1 | 3 | 0.2846925 | 7.74688 | 62482.778 | 94.87 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2255775 | 6.13828 | 49508.547 | 98.34 | | ^3A1 | 2 | 0.2645990 | 7.20010 | 58072.761 | 98.44 | | ^3A1 | 3 | 0.2689915 | 7.31963 | 59036.804 | 98.37 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2130830 | 5.79828 | 46766.319 | 94.91 | | ^1B1 | 2 | 0.2882413 | 7.84344 | 63261.650 | 95.03 | | ^1B1 | 3 | 0.2937633 | 7.99371 | 64473.589 | 95.05 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2108688 | 5.73803 | 46280.358 | 98.30 | | ^3B1 | 2 | 0.2858375 | 7.77803 | 62734.075 | 98.37 | | ^3B1 | 3 | 0.2897758 | 7.88520 | 63598.445 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2130830 | 5.79828 | 46766.319 | 94.91 | | ^1B2 | 2 | 0.2882413 | 7.84344 | 63261.650 | 95.03 | | ^1B2 | 3 | 0.2937633 | 7.99371 | 64473.589 | 95.05 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2108688 | 5.73803 | 46280.358 | 98.30 | | ^3B2 | 2 | 0.2858375 | 7.77803 | 62734.075 | 98.37 | | ^3B2 | 3 | 0.2897758 | 7.88520 | 63598.445 | 98.35 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2713816 | 7.38467 | 59561.382 | 94.86 | | ^1A2 | 2 | 0.2725536 | 7.41656 | 59818.592 | 95.07 | | ^1A2 | 3 | 0.3468741 | 9.43893 | 76130.074 | 95.06 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2689891 | 7.31956 | 59036.272 | 98.37 | | ^3A2 | 2 | 0.2722616 | 7.40862 | 59754.519 | 98.31 | | ^3A2 | 3 | 0.3464856 | 9.42835 | 76044.799 | 98.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.1174551611 2 ^1A1 -107.0763034302 3 ^1A1 -107.0629924616 1 ^3A1 -107.1221074097 2 ^3A1 -107.0830859776 3 ^3A1 -107.0786934775 1 ^1B1 -107.1346019185 2 ^1B1 -107.0594436612 3 ^1B1 -107.0539216626 1 ^3B1 -107.1368161226 2 ^3B1 -107.0618474705 3 ^3B1 -107.0579091118 1 ^1B2 -107.1346019185 2 ^1B2 -107.0594436612 3 ^1B2 -107.0539216626 1 ^3B2 -107.1368161226 2 ^3B2 -107.0618474705 3 ^3B2 -107.0579091118 1 ^1A2 -107.0763033232 2 ^1A2 -107.0751313869 3 ^1A2 -107.0008108087 1 ^3A2 -107.0786958991 2 ^3A2 -107.0754233279 3 ^3A2 -107.0011993502 Total SCF energy: -106.9736232209 Total RSTAR energy: -107.3476849498 Total CC3 energy: -107.3595999788 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2240471 | 6.09663 | 49172.654 | 89.83 | | ^1A1 | 2 | 0.2673613 | 7.27527 | 58679.026 | 90.41 | | ^1A1 | 3 | 0.2761689 | 7.51494 | 60612.062 | 88.57 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2210891 | 6.01614 | 48523.449 | 96.25 | | ^3A1 | 2 | 0.2624183 | 7.14077 | 57594.161 | 96.69 | | ^3A1 | 3 | 0.2658992 | 7.23548 | 58358.118 | 96.54 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2074445 | 5.64485 | 45528.801 | 89.77 | | ^1B1 | 2 | 0.2839079 | 7.72553 | 62310.578 | 90.29 | | ^1B1 | 3 | 0.2899358 | 7.88955 | 63633.551 | 90.16 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2061379 | 5.60930 | 45242.042 | 96.22 | | ^3B1 | 2 | 0.2824712 | 7.68643 | 61995.253 | 96.48 | | ^3B1 | 3 | 0.2867319 | 7.80237 | 62930.383 | 96.38 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2074445 | 5.64485 | 45528.801 | 89.77 | | ^1B2 | 2 | 0.2839079 | 7.72553 | 62310.578 | 90.29 | | ^1B2 | 3 | 0.2899358 | 7.88955 | 63633.551 | 90.16 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2061379 | 5.60930 | 45242.042 | 96.22 | | ^3B2 | 2 | 0.2824712 | 7.68643 | 61995.253 | 96.48 | | ^3B2 | 3 | 0.2867319 | 7.80237 | 62930.383 | 96.38 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2673610 | 7.27526 | 58678.958 | 90.06 | | ^1A2 | 2 | 0.2686173 | 7.30945 | 58954.690 | 90.22 | | ^1A2 | 3 | 0.3422119 | 9.31206 | 75106.838 | 89.73 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2658980 | 7.23545 | 58357.865 | 96.54 | | ^3A2 | 2 | 0.2685159 | 7.30669 | 58932.420 | 96.43 | | ^3A2 | 3 | 0.3420196 | 9.30683 | 75064.621 | 96.02 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.1355528820 2 ^1A1 -107.0922386607 3 ^1A1 -107.0834311016 1 ^3A1 -107.1385108739 2 ^3A1 -107.0971816686 3 ^3A1 -107.0937008243 1 ^1B1 -107.1521554953 2 ^1B1 -107.0756920919 3 ^1B1 -107.0696641850 1 ^3B1 -107.1534620682 2 ^3B1 -107.0771288216 3 ^3B1 -107.0728680519 1 ^1B2 -107.1521554953 2 ^1B2 -107.0756920919 3 ^1B2 -107.0696641850 1 ^3B2 -107.1534620682 2 ^3B2 -107.0771288216 3 ^3B2 -107.0728680519 1 ^1A2 -107.0922389733 2 ^1A2 -107.0909826445 3 ^1A2 -107.0173880401 1 ^3A2 -107.0937019776 2 ^3A2 -107.0910841127 3 ^3A2 -107.0175803966 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 58646.027 14703.319 Date and time (Linux) : Thu Jan 23 11:37:39 2020 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 16 hours 17 minutes 34 seconds Total wall time used in DALTON: 4 hours 5 minutes 6 seconds Date and time (Linux) : Thu Jan 23 11:37:39 2020 Host name : nazare089.cluster