************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 22:21:05 2020 Host name : nazare078.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 2.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.64727254 Isotope 1 3 : 0.00000000 0.00000000 -1.75272746 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 12.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.7527274578 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6472725422 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 8.264523 0.000000 1.000000 0.000000 IC 8.264523 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 61150.42 MHz ( 2.039758 cm-1) @ Nuclear repulsion energy : 11.250000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 F s 71 32 F s 72 33 F s 73 34 F s 74 35 F s 75 36 F pz 78 37 F pz 81 38 F pz 84 39 F pz 87 40 F dxx 88 41 F dyy 91 42 F dzz 93 43 F dxx 94 44 F dyy 97 45 F dzz 99 46 F dxx 100 47 F dyy 103 48 F dzz 105 49 F fxxz 108 50 F fyyz 113 51 F fzzz 115 52 F fxxz 118 53 F fyyz 123 54 F fzzz 125 55 F g500 126 56 F g500 129 57 F g500 131 58 F g500 136 59 F g500 138 60 F g500 140 Symmetry B1 ( 2) 61 Li px 6 62 Li px 9 63 Li px 12 64 Li px 15 65 Li dxz 20 66 Li dxz 26 67 Li dxz 32 68 Li fxxx 36 69 Li fxyy 39 70 Li fxzz 41 71 Li fxxx 46 72 Li fxyy 49 73 Li fxzz 51 74 Li g500 58 75 Li g500 63 76 Li g500 65 77 F px 76 78 F px 79 79 F px 82 80 F px 85 81 F dxz 90 82 F dxz 96 83 F dxz 102 84 F fxxx 106 85 F fxyy 109 86 F fxzz 111 87 F fxxx 116 88 F fxyy 119 89 F fxzz 121 90 F g500 128 91 F g500 133 92 F g500 135 Symmetry B2 ( 3) 93 Li py 7 94 Li py 10 95 Li py 13 96 Li py 16 97 Li dyz 22 98 Li dyz 28 99 Li dyz 34 100 Li fxxy 37 101 Li fyyy 42 102 Li fyzz 44 103 Li fxxy 47 104 Li fyyy 52 105 Li fyzz 54 106 Li g500 60 107 Li g500 67 108 Li g500 69 109 F py 77 110 F py 80 111 F py 83 112 F py 86 113 F dyz 92 114 F dyz 98 115 F dyz 104 116 F fxxy 107 117 F fyyy 112 118 F fyzz 114 119 F fxxy 117 120 F fyyy 122 121 F fyzz 124 122 F g500 130 123 F g500 137 124 F g500 139 Symmetry A2 ( 4) 125 Li dxy 19 126 Li dxy 25 127 Li dxy 31 128 Li fxyz 40 129 Li fxyz 50 130 Li g500 57 131 Li g500 62 132 Li g500 64 133 F dxy 89 134 F dxy 95 135 F dxy 101 136 F fxyz 110 137 F fxyz 120 138 F g500 127 139 F g500 132 140 F g500 134 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.56727051 1.44185772 4.80951964 Time used in DERHAM is 0.11 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.26 seconds Total CPU time used in HERMIT: 4.54 seconds Total wall time used in HERMIT: 1.16 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383250 -2.556556 -1.569829 -0.693797 -0.180469 -0.105298 Huckel EWMO eigenvalues for symmetry : 2 -0.739041 -0.120959 Huckel EWMO eigenvalues for symmetry : 3 -0.739041 -0.120959 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 22:21:06 2020 Host name : nazare078.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 1.14 seconds WALL time used in FORMSUP is 0.56 seconds @ 1 -106.822003745 1.92D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.971040 @ MULPOP Li 0.91; F -0.91; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.925422705 8.01D-01 -1.03D-01 4 1 1 0 Virial theorem: -V/T = 2.007448 @ MULPOP Li 0.53; F -0.53; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.946560503 1.36D-01 -2.11D-02 4 1 1 0 Virial theorem: -V/T = 1.993893 @ MULPOP Li 0.53; F -0.53; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.948121551 2.69D-02 -1.56D-03 4 1 1 0 Virial theorem: -V/T = 1.995425 @ MULPOP Li 0.50; F -0.50; ----------------------------------------------------------------------------- @ 5 -106.948277661 6.26D-03 -1.56D-04 4 1 1 0 Virial theorem: -V/T = 1.995409 @ MULPOP Li 0.50; F -0.50; ----------------------------------------------------------------------------- @ 6 -106.948287340 1.43D-03 -9.68D-06 4 1 1 0 Virial theorem: -V/T = 1.995422 @ MULPOP Li 0.50; F -0.50; ----------------------------------------------------------------------------- @ 7 -106.948287815 2.32D-04 -4.75D-07 4 1 1 0 Virial theorem: -V/T = 1.995426 @ MULPOP Li 0.50; F -0.50; ----------------------------------------------------------------------------- @ 8 -106.948287822 2.80D-05 -6.95D-09 4 1 1 0 Virial theorem: -V/T = 1.995426 @ MULPOP Li 0.50; F -0.50; ----------------------------------------------------------------------------- @ 9 -106.948287822 3.36D-06 -1.09D-10 4 1 1 0 Virial theorem: -V/T = 1.995426 @ MULPOP Li 0.50; F -0.50; ----------------------------------------------------------------------------- @ 10 -106.948287822 6.98D-07 -1.38D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.948287822311 6.98D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.12289509 -2.39659022 -1.40919540 -0.53028018 -0.00006355 0.04885532 0.05994304 0.13703152 0.17117656 0.18792845 0.22205709 0.35129962 0.43364887 0.45329118 0.46534244 0.50905945 0.62336281 0.73611956 0.82191419 0.92127321 1.00528903 1.11538075 1.21778839 1.25578544 2 B1 -0.51354777 0.03404460 0.11617162 0.19882935 0.31005167 0.46327800 0.49515990 0.58586129 0.67519271 0.94082948 1.09014318 1.25538662 1.36441294 1.36997702 1.48066968 1.56157516 1.94460714 2.53278922 3.10317835 4.38901530 4.77666995 3 B2 -0.51354777 0.03404460 0.11617162 0.19882935 0.31005167 0.46327800 0.49515990 0.58586129 0.67519271 0.94082948 1.09014318 1.25538662 1.36441294 1.36997702 1.48066968 1.56157516 1.94460714 2.53278922 3.10317835 4.38901530 4.77666995 4 A2 0.17117656 0.46534244 0.50905945 1.00528903 1.21778839 1.25578544 1.33651817 1.99541293 2.31620282 4.84121151 5.88158383 12.09484695 12.10034177 15.22076967 15.54591439 31.84506710 E(LUMO) : -0.00006355 au (symmetry 1) - E(HOMO) : -0.51354777 au (symmetry 3) ------------------------------------------ gap : 0.51348422 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.336 0.859 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.948287822311 @ Nuclear repulsion: 11.250000000000 @ Electronic energy: -118.198287822311 @ Final gradient norm: 0.000000698246 Date and time (Linux) : Wed Jan 22 22:21:07 2020 Host name : nazare078.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0000 0.9948 -0.1060 0.0384 0.0042 0.0383 0.0475 2 Li :s 0.0001 0.0222 0.0912 -0.1912 0.1027 0.0836 -0.0528 3 Li :s 0.0003 0.0347 0.0915 -0.1455 10.3485 13.2134 35.8016 4 Li :s 0.0005 -0.0386 -0.0118 0.0622 -18.3570 -24.5897 -63.2216 5 Li :s -0.0000 0.0016 0.0007 -0.0032 2.6798 2.8270 6.2158 6 Li :pz -0.0000 -0.0175 0.0575 -0.1239 -0.0215 0.0047 0.0319 7 Li :pz 0.0004 -0.0248 -0.0422 -0.0236 -0.0101 -0.9260 0.4147 8 Li :pz -0.0000 0.0007 0.0016 0.0222 0.0120 -0.9587 0.9619 9 Li :pz 0.0000 -0.0002 -0.0003 -0.0010 -0.4653 1.3435 -0.6863 10 Li :dxx 0.0000 -0.0007 -0.0031 0.0099 -0.0325 0.0205 -0.0792 11 Li :dyy 0.0000 -0.0007 -0.0031 0.0099 -0.0325 0.0205 -0.0792 12 Li :dzz -0.0000 -0.0072 0.0124 -0.0215 0.0179 -0.2845 0.0371 13 Li :dxx -0.0001 -0.0050 -0.0130 0.0155 0.1494 0.0716 0.3285 14 Li :dyy -0.0001 -0.0050 -0.0130 0.0155 0.1494 0.0716 0.3285 15 Li :dzz 0.0001 -0.0050 -0.0186 0.0070 -0.0013 0.6990 0.1720 16 Li :dxx -0.0001 0.0049 0.0001 -0.0075 1.9888 2.7848 6.9214 17 Li :dyy -0.0001 0.0049 0.0001 -0.0075 1.9888 2.7848 6.9214 18 Li :dzz -0.0001 0.0055 0.0031 0.0116 2.0481 2.5795 6.9008 19 Li :fxxz 0.0000 0.0021 0.0052 0.0018 -0.0065 0.0614 -0.0263 20 Li :fyyz 0.0000 0.0021 0.0052 0.0018 -0.0065 0.0614 -0.0263 21 Li :fzzz -0.0000 -0.0006 0.0114 -0.0115 0.0052 -0.0277 0.0237 22 Li :fxxz -0.0000 0.0014 0.0035 -0.0013 -0.0131 0.1288 -0.0671 23 Li :fyyz -0.0000 0.0014 0.0035 -0.0013 -0.0131 0.1288 -0.0671 24 Li :fzzz -0.0000 0.0019 0.0047 0.0030 -0.0172 0.1431 -0.0800 25 Li :g500 0.0000 0.0004 0.0003 -0.0001 -0.0073 0.0079 -0.0137 26 Li :g500 0.0000 0.0007 0.0005 -0.0002 -0.0146 0.0159 -0.0273 27 Li :g500 0.0000 0.0006 0.0015 0.0005 -0.0030 -0.0406 -0.0131 28 Li :g500 0.0000 0.0004 0.0003 -0.0001 -0.0073 0.0079 -0.0137 29 Li :g500 0.0000 0.0006 0.0015 0.0005 -0.0030 -0.0406 -0.0131 30 Li :g500 0.0000 -0.0002 0.0026 -0.0014 0.0065 -0.0636 0.0096 31 F :s 1.0018 -0.0015 -0.0082 -0.0014 0.0008 -0.0023 0.0025 32 F :s 0.0074 0.0765 0.9387 0.0479 -0.0203 -0.0463 0.0345 33 F :s 0.0002 -0.0021 0.0025 0.0169 -0.0124 0.0318 -0.0324 34 F :s -0.0025 -0.0002 -0.0057 -0.0069 -0.0221 0.0202 -0.0368 35 F :s -0.0043 0.0228 -0.0472 0.0805 0.0237 0.6421 -0.1730 36 F :pz -0.0011 -0.0447 -0.0432 0.9569 0.0002 -0.0280 -0.0013 37 F :pz 0.0005 0.0033 0.0043 0.0042 -0.0118 0.0867 -0.0490 38 F :pz 0.0003 -0.0119 -0.0105 -0.0664 0.0519 -0.3687 0.2072 39 F :pz 0.0005 -0.0006 0.0119 0.0262 -0.0037 -0.1903 0.0726 46 F :dxx 0.0003 -0.0012 0.0036 0.0108 -0.0124 0.0258 -0.0313 47 F :dyy 0.0003 -0.0012 0.0036 0.0108 -0.0124 0.0258 -0.0313 48 F :dzz 0.0003 0.0036 0.0118 0.0001 -0.0130 0.0424 -0.0338 52 F :fxxz 0.0000 0.0014 0.0009 0.0060 -0.0052 0.0348 -0.0196 53 F :fyyz 0.0000 0.0014 0.0009 0.0060 -0.0052 0.0348 -0.0196 54 F :fzzz 0.0000 0.0003 -0.0006 0.0090 -0.0049 0.0339 -0.0195 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0592 -0.0000 0.0523 -0.0179 0.1041 0.0759 0.2474 2 Li :s -0.0980 -0.0000 0.2571 0.0633 0.0640 -0.0610 0.5396 3 Li :s -26.2274 -0.0000 61.5171 3.2686 45.7066 39.7915 -41.8778 4 Li :s 49.9428 0.0000-103.3832 -7.2643 -88.2150 -75.0768 55.5508 5 Li :s -3.6535 -0.0000 6.6526 0.2882 4.3888 3.4879 -2.7186 6 Li :pz -0.0067 -0.0000 -0.0526 0.0023 0.0856 0.0184 -0.0443 7 Li :pz 3.1204 0.0000 1.3609 -1.3002 -6.6507 -3.9300 -13.1372 8 Li :pz 1.9270 0.0000 0.8958 2.2883 -2.0031 0.7926 -1.6460 9 Li :pz -0.9378 -0.0000 -0.3423 -0.8262 0.5744 -0.2379 0.4341 10 Li :dxx 0.1363 0.4119 0.0057 -0.2897 -0.0570 0.3667 -0.1170 11 Li :dyy 0.1363 -0.4119 0.0057 -0.2897 -0.0570 0.3667 -0.1170 12 Li :dzz 0.2781 0.0000 0.0645 0.5743 -0.5911 -0.7533 -2.2135 13 Li :dxx -1.1128 -1.8494 -0.1786 1.3346 1.3962 -1.3833 1.9577 14 Li :dyy -1.1128 1.8494 -0.1786 1.3346 1.3962 -1.3833 1.9577 15 Li :dzz 0.1875 0.0000 0.6701 -2.1991 -0.7362 2.3772 3.9917 16 Li :dxx -5.4418 0.9127 12.1804 0.5017 10.7673 9.8299 -6.7608 17 Li :dyy -5.4418 -0.9127 12.1804 0.5017 10.7673 9.8299 -6.7608 18 Li :dzz -6.3432 -0.0000 11.6434 1.8355 11.5048 8.9706 -6.9457 19 Li :fxxz -0.1546 0.0137 -0.0757 -0.0665 0.3271 -0.0116 0.3804 20 Li :fyyz -0.1546 -0.0137 -0.0757 -0.0665 0.3271 -0.0116 0.3804 21 Li :fzzz 0.0431 -0.0000 0.0434 0.0660 -0.1127 -0.0179 -0.2545 22 Li :fxxz -0.3845 -0.0397 -0.2344 0.0132 0.8658 0.4948 1.7237 23 Li :fyyz -0.3845 0.0397 -0.2344 0.0132 0.8658 0.4948 1.7237 24 Li :fzzz -0.3488 -0.0000 -0.2058 -0.2307 0.7803 -0.1489 0.9179 25 Li :g500 0.0475 0.1406 0.0238 -0.0897 -0.0313 0.1474 -0.0454 26 Li :g500 0.0951 -0.0000 0.0475 -0.1793 -0.0626 0.2949 -0.0907 27 Li :g500 0.0339 0.1411 0.0044 0.0498 0.0024 -0.0851 -0.4641 28 Li :g500 0.0475 -0.1406 0.0238 -0.0897 -0.0313 0.1474 -0.0454 29 Li :g500 0.0339 -0.1411 0.0044 0.0498 0.0024 -0.0851 -0.4641 30 Li :g500 0.0193 -0.0000 0.0032 0.1541 -0.0408 -0.2694 -0.5763 31 F :s -0.0034 -0.0000 0.0003 0.0185 0.0059 0.0264 0.0255 32 F :s -0.0829 -0.0000 -0.0118 -0.0403 -0.1062 0.1619 0.0589 33 F :s 0.0309 0.0000 -0.0074 -0.2663 -0.0781 -0.3412 -0.3247 34 F :s 0.1861 -0.0000 0.0610 -0.5695 -0.4564 -0.8224 -1.2122 35 F :s -3.1544 0.0000 -1.5545 2.7612 7.0027 6.8314 15.4216 36 F :pz 0.0379 0.0000 0.0615 -0.0993 0.0165 -0.0271 0.1103 37 F :pz -0.1697 -0.0000 -0.0923 -0.2048 0.3458 -0.0738 0.4189 38 F :pz 0.6968 0.0000 0.3823 0.8929 -1.4336 0.3002 -1.7735 39 F :pz 0.7602 -0.0000 0.4006 -0.5193 -1.7198 -1.0695 -3.1621 42 F :dzz 0.0017 -0.0000 -0.0002 -0.0075 -0.0045 -0.0089 -0.0109 43 F :dxx 0.0038 0.0002 0.0001 -0.0200 -0.0080 -0.0245 -0.0240 44 F :dyy 0.0038 -0.0002 0.0001 -0.0200 -0.0080 -0.0245 -0.0240 45 F :dzz -0.0009 -0.0000 -0.0019 -0.0191 -0.0005 -0.0272 -0.0238 46 F :dxx 0.0690 0.0006 0.0093 -0.2916 -0.1535 -0.3772 -0.4381 47 F :dyy 0.0690 -0.0006 0.0093 -0.2916 -0.1535 -0.3772 -0.4381 48 F :dzz 0.0014 -0.0000 -0.0161 -0.2923 -0.0301 -0.4004 -0.3595 52 F :fxxz -0.0630 0.0001 -0.0354 -0.0875 0.1289 -0.0239 0.1669 53 F :fyyz -0.0630 -0.0001 -0.0354 -0.0875 0.1289 -0.0239 0.1669 54 F :fzzz -0.0603 -0.0000 -0.0336 -0.0864 0.1256 -0.0268 0.1608 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.0534 -0.0053 -0.0483 -0.0015 0.0883 -0.0035 0.0000 2 Li :px -0.0379 -0.1653 0.3844 0.3117 1.5802 0.0192 -0.0000 3 Li :px -0.0252 0.6361 -2.1910 -1.1717 -2.5308 0.1275 -0.0000 4 Li :px 0.0035 -1.3378 1.2389 0.4625 0.8448 -0.0429 -0.0000 5 Li :dxz -0.0269 0.0957 0.2184 -0.8970 0.4386 0.9669 0.0000 6 Li :dxz 0.0025 -0.3998 -0.9722 3.9969 -2.1916 -4.4701 0.0000 7 Li :dxz -0.0241 0.2014 0.6114 -1.7756 0.5980 1.0863 -0.0000 8 Li :fxxx 0.0002 0.0098 -0.0305 -0.0059 -0.0767 0.0794 -0.0831 9 Li :fxyy 0.0002 0.0098 -0.0305 -0.0059 -0.0767 0.0794 0.2492 10 Li :fxzz -0.0095 0.0150 -0.0348 -0.0699 -0.0780 -0.2094 0.0000 11 Li :fxxx -0.0006 -0.0267 0.0748 0.0267 0.2138 -0.1998 0.2637 12 Li :fxyy -0.0006 -0.0267 0.0748 0.0267 0.2138 -0.1998 -0.7912 13 Li :fxzz -0.0019 -0.0299 0.0683 0.1794 0.1764 0.8501 -0.0000 14 Li :g500 -0.0000 0.0306 0.0753 -0.3001 0.1613 0.3662 -0.0066 15 Li :g500 -0.0000 0.0306 0.0753 -0.3001 0.1613 0.3662 0.0198 16 Li :g500 -0.0022 0.0320 0.0730 -0.3033 0.1568 0.3745 -0.0000 17 F :px -0.9103 0.0550 0.1052 0.1565 -0.1667 0.0403 0.0000 18 F :px 0.0064 0.0091 -0.0072 -0.0527 -0.0202 -0.1700 -0.0000 19 F :px 0.0080 -0.0410 0.0318 0.2151 0.0951 0.7120 -0.0000 20 F :px -0.0381 0.0180 0.0289 -0.0611 -0.0647 -0.7624 0.0000 23 F :dxz 0.0136 0.0033 -0.0052 -0.0263 -0.0198 -0.0527 0.0000 27 F :fxxx -0.0014 0.0041 -0.0030 -0.0206 -0.0099 -0.0701 0.0008 28 F :fxyy -0.0014 0.0041 -0.0030 -0.0206 -0.0099 -0.0701 -0.0024 29 F :fxzz -0.0046 0.0047 -0.0027 -0.0211 -0.0101 -0.0599 -0.0000 Orbital 8 9 10 11 1 Li :px 0.0216 -0.3340 -0.0145 -0.0989 2 Li :px -1.1958 -0.4119 2.8688 1.7913 3 Li :px 0.9084 -2.1527 -0.1795 -0.1210 4 Li :px -0.2401 0.5826 0.0390 0.0235 5 Li :dxz 1.9039 0.5571 1.5298 -2.3177 6 Li :dxz -8.8485 -2.6397 -3.1966 10.5376 7 Li :dxz 1.3348 0.3134 0.8206 -1.0078 8 Li :fxxx -0.0166 -0.1713 -0.0836 -0.1447 9 Li :fxyy -0.0166 -0.1713 -0.0836 -0.1447 10 Li :fxzz 0.2632 -0.1771 0.2311 0.5608 11 Li :fxxx 0.0598 0.5279 -0.2178 -0.0611 12 Li :fxyy 0.0598 0.5279 -0.2178 -0.0611 13 Li :fxzz -0.9541 0.2404 0.6660 0.1450 14 Li :g500 0.6247 0.1990 0.4751 -0.8818 15 Li :g500 0.6247 0.1990 0.4751 -0.8818 16 Li :g500 0.6176 0.1749 0.5834 -0.8337 17 F :px 0.3004 0.1314 0.1824 0.3504 18 F :px 0.3663 0.0457 -0.6070 -0.5007 19 F :px -1.5568 -0.1938 2.7258 2.2806 20 F :px 1.7758 0.7402 -4.7367 -3.2159 22 F :dxz 0.0040 0.0028 0.0038 0.0233 23 F :dxz 0.0384 -0.0238 0.1528 0.2422 24 F :fxxx 0.0048 0.0007 -0.0107 -0.0101 25 F :fxyy 0.0048 0.0007 -0.0107 -0.0101 26 F :fxzz 0.0051 0.0009 -0.0114 -0.0071 27 F :fxxx 0.1547 0.0210 -0.2756 -0.2273 28 F :fxyy 0.1547 0.0210 -0.2756 -0.2273 29 F :fxzz 0.1547 0.0170 -0.2732 -0.2456 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.0534 -0.0053 -0.0483 -0.0015 0.0883 -0.0035 0.0000 2 Li :py -0.0379 -0.1653 0.3844 0.3117 1.5802 0.0192 -0.0000 3 Li :py -0.0252 0.6361 -2.1910 -1.1717 -2.5308 0.1275 -0.0000 4 Li :py 0.0035 -1.3378 1.2389 0.4625 0.8448 -0.0429 -0.0000 5 Li :dyz -0.0269 0.0957 0.2184 -0.8970 0.4386 0.9669 0.0000 6 Li :dyz 0.0025 -0.3998 -0.9722 3.9969 -2.1916 -4.4701 0.0000 7 Li :dyz -0.0241 0.2014 0.6114 -1.7756 0.5980 1.0863 -0.0000 8 Li :fxxy 0.0002 0.0098 -0.0305 -0.0059 -0.0767 0.0794 0.2492 9 Li :fyyy 0.0002 0.0098 -0.0305 -0.0059 -0.0767 0.0794 -0.0831 10 Li :fyzz -0.0095 0.0150 -0.0348 -0.0699 -0.0780 -0.2094 0.0000 11 Li :fxxy -0.0006 -0.0267 0.0748 0.0267 0.2138 -0.1998 -0.7912 12 Li :fyyy -0.0006 -0.0267 0.0748 0.0267 0.2138 -0.1998 0.2637 13 Li :fyzz -0.0019 -0.0299 0.0683 0.1794 0.1764 0.8501 0.0000 14 Li :g500 -0.0000 0.0306 0.0753 -0.3001 0.1613 0.3662 0.0198 15 Li :g500 -0.0000 0.0306 0.0753 -0.3001 0.1613 0.3662 -0.0066 16 Li :g500 -0.0022 0.0320 0.0730 -0.3033 0.1568 0.3745 -0.0000 17 F :py -0.9103 0.0550 0.1052 0.1565 -0.1667 0.0403 0.0000 18 F :py 0.0064 0.0091 -0.0072 -0.0527 -0.0202 -0.1700 -0.0000 19 F :py 0.0080 -0.0410 0.0318 0.2151 0.0951 0.7120 0.0000 20 F :py -0.0381 0.0180 0.0289 -0.0611 -0.0647 -0.7624 0.0000 23 F :dyz 0.0136 0.0033 -0.0052 -0.0263 -0.0198 -0.0527 0.0000 27 F :fxxy -0.0014 0.0041 -0.0030 -0.0206 -0.0099 -0.0701 -0.0024 28 F :fyyy -0.0014 0.0041 -0.0030 -0.0206 -0.0099 -0.0701 0.0008 29 F :fyzz -0.0046 0.0047 -0.0027 -0.0211 -0.0101 -0.0599 -0.0000 Orbital 8 9 10 11 1 Li :py 0.0216 -0.3340 -0.0145 -0.0989 2 Li :py -1.1958 -0.4119 2.8688 1.7913 3 Li :py 0.9084 -2.1527 -0.1795 -0.1210 4 Li :py -0.2401 0.5826 0.0390 0.0235 5 Li :dyz 1.9039 0.5571 1.5298 -2.3177 6 Li :dyz -8.8485 -2.6397 -3.1966 10.5376 7 Li :dyz 1.3348 0.3134 0.8206 -1.0078 8 Li :fxxy -0.0166 -0.1713 -0.0836 -0.1447 9 Li :fyyy -0.0166 -0.1713 -0.0836 -0.1447 10 Li :fyzz 0.2632 -0.1771 0.2311 0.5608 11 Li :fxxy 0.0598 0.5279 -0.2178 -0.0611 12 Li :fyyy 0.0598 0.5279 -0.2178 -0.0611 13 Li :fyzz -0.9541 0.2404 0.6660 0.1450 14 Li :g500 0.6247 0.1990 0.4751 -0.8818 15 Li :g500 0.6247 0.1990 0.4751 -0.8818 16 Li :g500 0.6176 0.1749 0.5834 -0.8337 17 F :py 0.3004 0.1314 0.1824 0.3504 18 F :py 0.3663 0.0457 -0.6070 -0.5007 19 F :py -1.5568 -0.1938 2.7258 2.2806 20 F :py 1.7758 0.7402 -4.7367 -3.2159 22 F :dyz 0.0040 0.0028 0.0038 0.0233 23 F :dyz 0.0384 -0.0238 0.1528 0.2422 24 F :fxxy 0.0048 0.0007 -0.0107 -0.0101 25 F :fyyy 0.0048 0.0007 -0.0107 -0.0101 26 F :fyzz 0.0051 0.0009 -0.0114 -0.0071 27 F :fxxy 0.1547 0.0210 -0.2756 -0.2273 28 F :fyyy 0.1547 0.0210 -0.2756 -0.2273 29 F :fyzz 0.1547 0.0170 -0.2732 -0.2456 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.8237 -1.6993 -0.8225 -3.0826 -0.0982 -0.0000 0.1612 2 Li :dxy -3.6987 7.8439 3.8333 11.5147 0.5145 0.0000 -0.5271 3 Li :dxy 1.8253 -1.6498 -0.7462 -1.4371 -0.0629 -0.0000 0.0564 4 Li :fxyz 0.0274 0.1720 -0.3843 0.1027 0.1239 0.0000 1.5805 5 Li :fxyz -0.0794 -0.5990 1.1417 -0.0489 -0.0107 -0.0000 -1.0327 6 Li :g500 0.2812 -0.5940 -0.2822 -1.0729 -0.1635 -0.2887 0.0542 7 Li :g500 0.2812 -0.5940 -0.2822 -1.0729 -0.1635 0.2887 0.0542 8 Li :g500 0.2822 -0.5788 -0.3210 -1.1060 0.6471 -0.0000 0.0184 9 F :dxy 0.0005 0.0008 0.0008 -0.0025 0.0119 -0.0000 0.0079 11 F :dxy 0.0013 -0.0014 0.0448 -0.0063 -0.1556 0.0000 0.0321 13 F :fxyz 0.0003 0.0067 -0.0145 0.0051 0.0381 0.0000 0.0257 Orbital 8 9 10 1 Li :dxy -0.8322 -0.3679 0.1873 2 Li :dxy 9.8838 0.1013 0.3962 3 Li :dxy -0.9523 0.0050 -0.0284 4 Li :fxyz -0.0738 -0.8692 0.3512 5 Li :fxyz 0.0167 0.2005 -0.2209 6 Li :g500 -1.0883 0.0444 -0.0625 7 Li :g500 -1.0883 0.0444 -0.0625 8 Li :g500 -1.1288 -0.4478 -0.0066 9 F :dxy 0.0005 -0.0029 -0.0388 10 F :dxy 0.0126 0.1565 -0.0269 11 F :dxy 0.1088 1.5189 -0.0370 12 F :fxyz -0.0013 0.0008 -0.0918 13 F :fxyz -0.0024 0.0067 1.0552 14 F :g500 -0.0021 -0.0319 -0.0259 15 F :g500 -0.0021 -0.0319 -0.0259 16 F :g500 -0.0024 -0.0308 -0.0282 Total CPU time used in SIRIUS : 2.44 seconds Total wall time used in SIRIUS : 0.88 seconds Date and time (Linux) : Wed Jan 22 22:21:07 2020 Host name : nazare078.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 : -107.3184294108234695 Iter. 1: Coupled cluster CC2 energy : -107.3183181662510037 Iter. 2: Coupled cluster CC2 energy : -107.3212477963907787 Iter. 3: Coupled cluster CC2 energy : -107.3221338588285221 Iter. 4: Coupled cluster CC2 energy : -107.3219895250884974 Iter. 5: Coupled cluster CC2 energy : -107.3219759336519559 Iter. 6: Coupled cluster CC2 energy : -107.3219937963803687 Iter. 7: Coupled cluster CC2 energy : -107.3219960129044068 Iter. 8: Coupled cluster CC2 energy : -107.3219951506849554 Iter. 9: Coupled cluster CC2 energy : -107.3219950771860312 Iter. 10: Coupled cluster CC2 energy : -107.3219950252893966 Iter. 11: Coupled cluster CC2 energy : -107.3219949985640085 Iter. 12: Coupled cluster CC2 energy : -107.3219950082612257 CC2 energy converged to within 0.10D-07 is -107.321995008261 Final 2-norm of the CC vector function: 5.01087624D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9482878223 Total MP2 energy: -107.3184294108 Total CC2 energy: -107.3219950083 +--------------------------------------------+ ! 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.256 Start vector guessed from diagonal ... selected element no.225 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2439498546 6.6382132223 2 0.3237057936 8.8084827209 3 0.3240747913 8.8185236596 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.078045153631933 @@ 1 2 -106.998289214650015 @@ 1 3 -106.997920216931647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5015 % Double Excitation Contribution : 7.4985 % ||T1||/||T2|| : 3.5123 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 | | 0.789790 | | 1 1 | 3 4 | 171 | | -0.455588 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.054796 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.059251 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.054796 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.059251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9189 Printed all single excitations greater than 0.192355 Printed all double excitations greater than 0.054767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9633 % Double Excitation Contribution : 7.0367 % ||T1||/||T2|| : 3.6347 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 | | 0.572346 | | 2 2 | 2 1 | 226 | | 0.328685 | | 3 3 | 1 1 | 256 | | -0.572346 | | 3 3 | 2 1 | 257 | | -0.328685 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.053943 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.053943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.192835 Printed all double excitations greater than 0.053054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4539 % Double Excitation Contribution : 7.5461 % ||T1||/||T2|| : 3.5003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | -0.834117 | | 1 1 | 4 4 | 172 | | -0.318671 | | 1 1 | 7 4 | 175 | | -0.215691 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.057383 | | 2 1 2 1 | 3 2 1 4 | 227 170 | 25821 | 0.061651 | | 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | 0.065506 | | 3 1 3 1 | 3 2 1 4 | 258 170 | 33323 | 0.061651 | | 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | 0.065506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9291 Printed all single excitations greater than 0.192306 Printed all double excitations greater than 0.054940 -------------------------- 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.256 Start vector guessed from diagonal ... selected element no.225 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2432325886 6.6186954204 2 0.3176284384 8.6431094743 3 0.3218974011 8.7592738576 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.078762419673453 @@ 1 2 -107.004366569824469 @@ 1 3 -107.000097607159617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9792 % Double Excitation Contribution (+/-): 1.0995 % / 1.9213 % ||T1||/||T2|| : 5.6660 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 | | 0.803883 | | 1 1 | 3 4 | 171 | | -0.466423 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | 0.006986 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.009455 | | 1 1 1 1 | 24 1 4 3 | 192 113 | (+) 18449 | -0.007836 | | 1 1 1 1 | 25 1 4 3 | 193 113 | (+) 18641 | -0.007149 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.008072 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009220 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.009186 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.011130 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.012135 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.007944 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.010072 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.022818 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.010069 | | 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.017957 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.021569 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.007792 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.020149 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.018250 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | 0.013952 | | 1 1 1 1 | 23 1 4 4 | 191 169 | (-) 18314 | -0.007562 | | 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.007986 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.011527 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.008129 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.011843 | | 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | -0.009380 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.011822 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.011520 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.009711 | | 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.008519 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.013541 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.015688 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.022125 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.025627 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.025296 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.027845 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.024522 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.027689 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.027353 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.030125 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.011525 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.012389 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | -0.009190 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | -0.009520 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.016823 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.017907 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.009165 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.009638 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.011258 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.012842 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | 0.007742 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | 0.007406 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.007420 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.008364 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.008406 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.011723 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.014366 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.013112 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.014632 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.013963 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.016338 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.014759 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.016350 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.007370 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.007967 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.009561 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.010146 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007330 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.007089 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.013541 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.015688 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.022125 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.025627 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.025296 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.027845 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.024522 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.027689 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.027353 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.030125 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.011525 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.012389 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | -0.009190 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | -0.009520 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.016823 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.017907 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.009165 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.009638 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.011258 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.012842 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | 0.007742 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | 0.007406 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.007420 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.008364 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.008406 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.011723 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.014366 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.013112 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.014632 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.013963 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.016338 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.014759 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.016350 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.007370 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.007967 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.009561 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.010146 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007330 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.007089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.196956 Printed all double excitations greater than 0.006952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6353 % Double Excitation Contribution (+/-): 0.9444 % / 1.4203 % ||T1||/||T2|| : 6.4256 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 | | 0.546207 | | 2 2 | 2 1 | 226 | | 0.350144 | | 3 3 | 1 1 | 256 | | 0.546207 | | 3 3 | 2 1 | 257 | | 0.350144 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.007092 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (+) 25336 | 0.006402 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | -0.006726 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.006680 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | -0.006438 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.006395 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.013261 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.013206 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.007582 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.006180 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | 0.010365 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | -0.010843 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.010962 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.011817 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | -0.006327 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | 0.006781 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.010412 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.010965 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006341 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.006662 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.010275 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.010868 | | 2 1 2 1 | 1 22 1 4 | 225 190 | (+) 25390 | 0.006502 | | 2 1 2 1 | 1 22 1 4 | 225 190 | (-) 25390 | -0.006922 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.007092 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (+) 32776 | 0.006402 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | -0.006726 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.006680 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | -0.006438 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.006395 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.013261 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.013206 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.007582 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.006180 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | 0.010365 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | -0.010843 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.010962 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.011817 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | -0.006327 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | 0.006781 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.010412 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.010965 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006341 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.006662 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.010275 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.010868 | | 3 1 3 1 | 1 22 1 4 | 256 190 | (+) 32830 | 0.006502 | | 3 1 3 1 | 1 22 1 4 | 256 190 | (-) 32830 | -0.006922 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.012209 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.019777 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.018084 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.022636 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | -0.008334 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.008902 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013454 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.007167 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.008148 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.006611 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.008634 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.009359 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.013079 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.008386 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.019352 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.020458 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.010587 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.019267 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.017182 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.016829 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.015609 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.018163 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.019729 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | -0.006507 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | -0.007100 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | -0.006922 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.007648 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.010435 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.011713 | | 3 2 3 2 | 13 1 1 1 | 268 225 | (-) 36003 | 0.006263 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | 0.006715 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.007420 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.020458 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.010587 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.017690 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.012040 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.007480 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.012109 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.008046 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.010148 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.011288 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.007259 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.019267 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.017182 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.012040 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.007480 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.007112 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.016829 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.015609 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.012109 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.008046 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.006248 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.018163 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.019729 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.010148 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.011288 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | -0.006507 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | 0.007100 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.006922 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.007648 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.010435 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.011713 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007259 | | 3 2 3 2 | 1 13 1 1 | 256 237 | (-) 32877 | -0.006263 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | 0.006715 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.007420 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.012209 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.019777 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.018084 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.022636 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.008334 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.008902 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.013454 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.007167 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.008148 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | 0.006611 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.008634 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.009359 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.013079 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9265 Printed all single excitations greater than 0.197621 Printed all double excitations greater than 0.006151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4964 % Double Excitation Contribution (+/-): 0.7403 % / 1.7633 % ||T1||/||T2|| : 6.2404 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 | | -0.575376 | | 2 2 | 2 1 | 226 | | -0.344358 | | 3 3 | 1 1 | 256 | | 0.575376 | | 3 3 | 2 1 | 257 | | 0.344358 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 3 | 225 126 | (+) 25326 | 0.006362 | | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.007534 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (+) 25336 | -0.006774 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | 0.007115 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.013547 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.014794 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | 0.006567 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.007176 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | -0.010819 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | 0.011585 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.011709 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.012551 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.006742 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.011006 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.011628 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.006628 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.010831 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.011513 | | 2 1 2 1 | 1 22 1 4 | 225 190 | (+) 25390 | -0.006912 | | 2 1 2 1 | 1 22 1 4 | 225 190 | (-) 25390 | 0.007310 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (+) 32766 | -0.006362 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.007534 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (+) 32776 | 0.006774 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | -0.007115 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.013547 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.014794 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.006567 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.007176 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | 0.010819 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | -0.011585 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.011709 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.012551 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | 0.006742 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.011006 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.011628 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.006628 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.010831 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.011513 | | 3 1 3 1 | 1 22 1 4 | 256 190 | (+) 32830 | 0.006912 | | 3 1 3 1 | 1 22 1 4 | 256 190 | (-) 32830 | -0.007310 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.013416 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.021392 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.019417 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.024082 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.008844 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.009439 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.014235 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | -0.007572 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.008597 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.006978 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.008951 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.009563 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.013125 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008327 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.022395 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.010849 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.023329 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.017369 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.021972 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.015603 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.019259 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.019696 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.020728 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | 0.006920 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | 0.007496 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (+) 34941 | 0.007444 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.007984 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.011556 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.011941 | | 3 2 3 2 | 13 1 1 1 | 268 225 | (-) 36003 | -0.006335 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | -0.007525 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.007463 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.010849 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.023329 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.019436 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.007255 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.012845 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.007777 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.013140 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.010692 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.010827 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006782 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006469 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.017369 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.021972 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.007255 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.012845 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.007256 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.015603 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.019259 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.007777 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.013140 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | 0.006632 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.019696 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.020728 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.010692 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.010827 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | -0.006920 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | 0.007496 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (+) 32873 | -0.007444 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.007984 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.011556 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.011941 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006782 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.006469 | | 3 2 3 2 | 1 13 1 1 | 256 237 | (-) 32877 | -0.006335 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | 0.007525 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.007463 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.013416 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.021392 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.019417 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.024082 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.008844 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.009439 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.014235 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.007572 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.008597 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | 0.006978 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.008951 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.009563 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.013125 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.197481 Printed all double excitations greater than 0.006329 ******************************************************************************* -------------------------- 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.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2559145200 6.9637883281 2 0.3131830997 8.5221456527 3 0.3358555463 9.1390943106 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.066080488282239 @@ 2 2 -107.008811908609587 @@ 2 3 -106.986139461919095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6586 % Double Excitation Contribution : 7.3414 % ||T1||/||T2|| : 3.5527 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 | | 0.790200 | | 1 2 | 3 1 | 127 | | -0.452117 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 15 1 4 | 18 183 | 35690 | -0.059170 | | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.061790 | | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.062311 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.063799 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.055787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9204 Printed all single excitations greater than 0.192519 Printed all double excitations greater than 0.054190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4913 % Double Excitation Contribution : 7.5087 % ||T1||/||T2|| : 3.5097 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 | | 0.812431 | | 2 1 | 2 4 | 95 | | 0.457999 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.059246 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.062855 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.060446 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.063439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.192345 Printed all double excitations greater than 0.054804 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7385 % Double Excitation Contribution : 7.2615 % ||T1||/||T2|| : 3.5737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 126 | | 0.838121 | | 1 2 | 4 1 | 128 | | 0.331494 | | 1 2 | 7 1 | 131 | | 0.217100 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 16 4 4 | 108 184 | 35976 | -0.056158 | | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | -0.071207 | | 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | 0.057126 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.071138 | | 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | -0.060472 | | 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.062046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.192602 Printed all double excitations greater than 0.053894 ******************************************************************************* -------------------------- 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.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2551609848 6.9432835917 2 0.3121285727 8.4934505149 3 0.3340386186 9.0896531924 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.066834023502850 @@ 2 2 -107.009866435552823 @@ 2 3 -106.987956389636082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3848 % Double Excitation Contribution (+/-): 0.8216 % / 1.7936 % ||T1||/||T2|| : 6.1024 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 | | 0.802890 | | 1 2 | 3 1 | 127 | | -0.461817 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 4 4 | 107 182 | (-) 35583 | 0.007373 | | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | 0.008578 | | 2 1 1 1 | 20 14 4 4 | 113 182 | (-) 35589 | 0.007747 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | 0.010657 | | 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | -0.009913 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.016493 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | 0.026726 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | 0.030552 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.029315 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.032143 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | 0.013708 | | 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | 0.012007 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | 0.019559 | | 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | -0.010468 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | -0.011833 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | -0.009344 | | 2 1 1 1 | 3 15 2 4 | 34 183 | (-) 35706 | -0.006867 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.013278 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.015338 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | -0.021607 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | 0.024936 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | -0.024607 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | 0.026983 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.023772 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.026759 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.026209 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.028311 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | -0.011024 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | 0.012044 | | 2 1 1 1 | 25 15 2 4 | 56 183 | (+) 35728 | -0.009262 | | 2 1 1 1 | 25 15 2 4 | 56 183 | (-) 35728 | 0.010247 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | -0.015904 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | 0.017088 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | 0.008575 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | -0.009173 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | 0.010393 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | -0.010846 | | 2 1 1 1 | 2 15 3 4 | 64 183 | (+) 35736 | 0.007631 | | 2 1 1 1 | 2 15 3 4 | 64 183 | (-) 35736 | -0.008180 | | 2 1 1 1 | 3 15 3 4 | 65 183 | (+) 35737 | 0.006598 | | 2 1 1 1 | 3 15 3 4 | 65 183 | (-) 35737 | -0.006673 | | 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | 0.006592 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.007357 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.008332 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | -0.014053 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | -0.015777 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.016453 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.017234 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | -0.008546 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | -0.011004 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.006734 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.006615 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.008123 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | 0.011301 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | -0.013864 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | 0.012562 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | -0.013988 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.013436 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.015721 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.013969 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.015184 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | 0.007062 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | -0.007756 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | 0.008967 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | -0.009611 | | 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | -0.007693 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | -0.006880 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | 0.017474 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | -0.008805 | | 2 1 1 1 | 3 25 1 4 | 3 193 | (+) 37635 | -0.008430 | | 2 1 1 1 | 5 32 1 4 | 5 200 | (+) 39009 | 0.007053 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | 0.016030 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | -0.008680 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | 0.008950 | | 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | -0.014141 | | 2 1 1 1 | 28 39 4 4 | 121 207 | (+) 40497 | 0.007284 | | 2 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | -0.010659 | | 2 1 1 1 | 27 45 3 4 | 89 213 | (+) 41641 | 0.006639 | | 2 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | -0.009432 | | 2 1 1 1 | 8 54 2 4 | 39 222 | (+) 43355 | 0.008891 | | 2 1 1 1 | 11 55 3 4 | 73 223 | (-) 43585 | -0.007036 | | 1 1 2 1 | 38 14 1 4 | 162 182 | (-) 35638 | -0.007754 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | 0.019322 | | 1 1 2 1 | 40 14 1 4 | 164 182 | (-) 35640 | -0.009370 | | 1 1 2 1 | 42 14 1 4 | 166 182 | (-) 35642 | -0.014998 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | 0.017282 | | 1 1 2 1 | 46 14 1 4 | 170 182 | (-) 35646 | -0.006727 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.016685 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | -0.015078 | | 1 1 2 1 | 54 14 1 4 | 178 182 | (-) 35654 | -0.011197 | | 1 1 2 1 | 20 16 1 4 | 144 184 | (-) 36012 | 0.006670 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | -0.009804 | | 1 1 2 1 | 26 17 1 4 | 150 185 | (-) 36214 | 0.007605 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | -0.009448 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.009579 | | 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | 0.007777 | | 1 1 2 1 | 38 17 1 4 | 162 185 | (-) 36226 | 0.006942 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | 0.007528 | | 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.015676 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.008936 | | 4 1 3 1 | 4 14 1 4 | 184 182 | (-) 35660 | 0.009329 | | 4 1 3 1 | 6 14 1 4 | 186 182 | (-) 35662 | 0.007785 | | 4 1 3 1 | 3 27 1 4 | 183 195 | (+) 38207 | -0.013987 | | 4 1 3 1 | 5 27 1 4 | 185 195 | (+) 38209 | 0.007075 | | 2 2 1 2 | 23 1 1 1 | 23 225 | (+) 43927 | 0.007281 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | 0.007036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.197368 Printed all double excitations greater than 0.006469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0546 % Double Excitation Contribution (+/-): 1.0425 % / 1.9029 % ||T1||/||T2|| : 5.7403 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 | | 0.823058 | | 2 1 | 2 4 | 95 | | 0.476815 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.008481 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007328 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009456 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.009671 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.009648 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.011263 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | 0.008015 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.012488 | | 2 1 1 1 | 17 25 3 3 | 79 137 | (+) 26735 | 0.007159 | | 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.008143 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.007681 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.010919 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.025127 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.009956 | | 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.019607 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.022649 | | 2 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.007099 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.015007 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.016408 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.023617 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.025777 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.027553 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.029940 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.024619 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.026809 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.029025 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.031786 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.010413 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.011171 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.010499 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.010701 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.017148 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.018295 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.009257 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.009767 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.011382 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.013050 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.008182 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.007789 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.007418 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.008431 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.012163 | | 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.009617 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.011868 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011281 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.010017 | | 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.007987 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.013485 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.010706 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.014741 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.011346 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.015710 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.015742 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.016598 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.007143 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.010024 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010049 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | 0.006888 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007213 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.007462 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.008337 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.012534 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.013906 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.013511 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.014822 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.014066 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.015367 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.014968 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.016427 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.007087 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009358 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.009964 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007207 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.007270 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.020427 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.019729 | | 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.013364 | | 1 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | 0.007578 | | 1 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.007391 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.011331 | | 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.008676 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.015451 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.016234 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.025563 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.025865 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.030103 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.023298 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.026933 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.029588 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.032007 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.010464 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.011123 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.010526 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.010658 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.017547 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.018330 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | 0.009488 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.009773 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.011709 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.013084 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | 0.008313 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | -0.007779 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | 0.007598 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | -0.008429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197033 Printed all double excitations greater than 0.006865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3238 % Double Excitation Contribution (+/-): 0.8456 % / 1.8306 % ||T1||/||T2|| : 6.0305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 126 | | 0.839833 | | 1 2 | 4 1 | 128 | | 0.353444 | | 1 2 | 7 1 | 131 | | 0.241342 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | (-) 35977 | 0.033357 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.034898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.197306 Printed all double excitations greater than 0.032718 ******************************************************************************* -------------------------- 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.142 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2559145200 6.9637883281 2 0.3131830997 8.5221456527 3 0.3358555463 9.1390943106 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.066080488282225 @@ 3 2 -107.008811908609587 @@ 3 3 -106.986139461919095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6586 % Double Excitation Contribution : 7.3414 % ||T1||/||T2|| : 3.5527 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 | | 0.790200 | | 1 3 | 3 1 | 143 | | -0.452117 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.055787 | | 3 1 1 1 | 24 38 4 4 | 117 206 | 40297 | -0.059170 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.061790 | | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.062311 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.063799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9204 Printed all single excitations greater than 0.192519 Printed all double excitations greater than 0.054190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4913 % Double Excitation Contribution : 7.5087 % ||T1||/||T2|| : 3.5097 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 | | 0.812431 | | 3 1 | 2 4 | 95 | | 0.457999 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.060446 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.063439 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.059246 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.062855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.192345 Printed all double excitations greater than 0.054804 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7385 % Double Excitation Contribution : 7.2615 % ||T1||/||T2|| : 3.5737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 142 | | 0.838121 | | 1 3 | 4 1 | 144 | | 0.331494 | | 1 3 | 7 1 | 147 | | 0.217100 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 40 1 4 | 11 208 | 40583 | -0.056158 | | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | -0.071207 | | 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | 0.057126 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.071138 | | 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | -0.060472 | | 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.062046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.192602 Printed all double excitations greater than 0.053894 ******************************************************************************* -------------------------- 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.142 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2551609848 6.9432835917 2 0.3121285727 8.4934505149 3 0.3340386186 9.0896531924 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.066834023502835 @@ 3 2 -107.009866435552809 @@ 3 3 -106.987956389636082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3848 % Double Excitation Contribution (+/-): 0.8216 % / 1.7936 % ||T1||/||T2|| : 6.1024 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 | | 0.802890 | | 1 3 | 3 1 | 143 | | -0.461817 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | 0.007036 | | 3 1 1 1 | 3 38 2 4 | 34 206 | (-) 40214 | -0.007754 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | 0.019322 | | 3 1 1 1 | 5 38 2 4 | 36 206 | (-) 40216 | -0.009370 | | 3 1 1 1 | 7 38 2 4 | 38 206 | (-) 40218 | -0.014998 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | 0.017282 | | 3 1 1 1 | 11 38 2 4 | 42 206 | (-) 40222 | -0.006727 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.016685 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | -0.015078 | | 3 1 1 1 | 19 38 2 4 | 50 206 | (-) 40230 | -0.011197 | | 3 1 1 1 | 25 38 2 4 | 56 206 | (-) 40236 | 0.009329 | | 3 1 1 1 | 27 38 2 4 | 58 206 | (-) 40238 | 0.007785 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.015338 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | 0.024936 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | 0.026983 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.026759 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.028311 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | 0.012044 | | 3 1 1 1 | 31 38 3 4 | 93 206 | (-) 40273 | 0.010247 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | 0.017088 | | 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | -0.009173 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | -0.010846 | | 3 1 1 1 | 8 38 4 4 | 101 206 | (-) 40281 | -0.008180 | | 3 1 1 1 | 9 38 4 4 | 102 206 | (-) 40282 | -0.006673 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.016493 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | 0.026726 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | 0.030552 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.029315 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.032143 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | 0.013708 | | 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | 0.012007 | | 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | 0.006592 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.007357 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | -0.009804 | | 3 1 1 1 | 22 41 1 4 | 22 209 | (-) 40790 | 0.007605 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | -0.009448 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.009579 | | 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | 0.007777 | | 3 1 1 1 | 3 41 2 4 | 34 209 | (-) 40802 | 0.006942 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.008123 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | -0.013864 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | -0.013988 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.015721 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.015184 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | -0.007756 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | -0.009611 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.008332 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | -0.014053 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | -0.015777 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.016453 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.017234 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | -0.008546 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | -0.011004 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.006734 | | 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | -0.007693 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.007528 | | 3 1 1 1 | 9 48 3 4 | 71 216 | (+) 42211 | -0.008430 | | 3 1 1 1 | 24 51 2 4 | 55 219 | (+) 42783 | -0.013987 | | 3 1 1 1 | 26 51 2 4 | 57 219 | (+) 42785 | 0.007075 | | 3 1 1 1 | 11 55 3 4 | 73 223 | (+) 43585 | 0.007053 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | 0.019559 | | 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | -0.010468 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | -0.011833 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | -0.009344 | | 4 1 2 1 | 9 38 1 4 | 133 206 | (-) 40313 | -0.006867 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | 0.016030 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | -0.008680 | | 1 1 3 1 | 35 37 1 4 | 175 205 | (-) 40159 | 0.007373 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | 0.008578 | | 1 1 3 1 | 41 37 1 4 | 181 205 | (-) 40165 | 0.007747 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | 0.010657 | | 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | -0.009913 | | 1 1 3 1 | 41 39 1 4 | 181 207 | (-) 40557 | 0.006670 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | -0.006880 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | 0.017474 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | -0.008805 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | 0.008950 | | 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.015676 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.008936 | | 3 2 1 2 | 21 15 3 1 | 83 239 | (+) 46731 | -0.009432 | | 3 2 1 2 | 14 21 4 1 | 107 245 | (+) 47931 | 0.008891 | | 3 2 1 2 | 29 24 3 1 | 91 248 | (+) 48503 | 0.007281 | | 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | -0.014141 | | 1 2 3 2 | 49 6 1 1 | 189 230 | (+) 45073 | 0.007284 | | 1 2 3 2 | 15 12 1 1 | 155 236 | (+) 46215 | -0.010659 | | 1 2 3 2 | 17 12 1 1 | 157 236 | (+) 46217 | 0.006639 | | 1 2 3 2 | 1 22 1 1 | 141 246 | (-) 48161 | 0.007036 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | 0.021607 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | -0.011301 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.023772 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.013436 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.026209 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.013969 | | 4 1 1 2 | 11 38 2 1 | 27 162 | (+) 76369 | 0.009262 | | 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | -0.008575 | | 4 1 1 2 | 11 52 2 1 | 27 176 | (+) 78133 | -0.006598 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | 0.011024 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | -0.007062 | | 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | -0.010393 | | 3 1 2 2 | 19 50 1 1 | 83 174 | (+) 77937 | -0.007631 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.013278 | | 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.006615 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | 0.024607 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | -0.012562 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | 0.015904 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | -0.008967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.197368 Printed all double excitations greater than 0.006469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0546 % Double Excitation Contribution (+/-): 1.0425 % / 1.9029 % ||T1||/||T2|| : 5.7403 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 | | 0.823058 | | 3 1 | 2 4 | 95 | | 0.476815 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.008481 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | -0.007328 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.009456 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.009671 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.009648 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.011263 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | 0.008015 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.012488 | | 3 1 1 1 | 17 25 3 3 | 79 137 | (+) 26735 | 0.007159 | | 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.008143 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.007681 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.010919 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.025127 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.009956 | | 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.019607 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.022649 | | 3 1 1 1 | 31 25 4 3 | 124 137 | (-) 26780 | -0.007099 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.015451 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.016234 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.025563 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.025865 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.030103 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.023298 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.026933 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.029588 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.032007 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.010464 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.011123 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.010526 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.010658 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.017547 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.018330 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.009488 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.009773 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.011709 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.013084 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.008313 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.007779 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.007598 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.008429 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.012163 | | 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.009617 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.011868 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.011281 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.010017 | | 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.007987 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.008337 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.013906 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.014822 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.015367 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.016427 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.007087 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.009964 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007207 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.013485 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.010706 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.014741 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.011346 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.015710 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.015742 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.016598 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.007143 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.010024 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010049 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | 0.006888 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007213 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.007270 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.020427 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.019729 | | 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.013364 | | 4 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | 0.007578 | | 4 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.007391 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.011331 | | 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.008676 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.016408 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.025777 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.029940 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.026809 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.031786 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.011171 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.010701 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.018295 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.009767 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.013050 | | 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | -0.007789 | | 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | -0.008431 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.015007 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.023617 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.027553 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.024619 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.029025 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.010413 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.010499 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.017148 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | -0.009257 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.011382 | | 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | -0.008182 | | 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | -0.007418 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.007462 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.012534 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.013511 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.014066 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.014968 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.009358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197033 Printed all double excitations greater than 0.006865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3238 % Double Excitation Contribution (+/-): 0.8456 % / 1.8306 % ||T1||/||T2|| : 6.0305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 142 | | 0.839833 | | 1 3 | 4 1 | 144 | | 0.353444 | | 1 3 | 7 1 | 147 | | 0.241342 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | (-) 40584 | 0.033357 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.034898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.197306 Printed all double excitations greater than 0.032718 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 96 Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no. 66 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3237061845 8.8084933581 2 0.3248972227 8.8409031546 3 0.3903917859 10.6231008788 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.998288823740964 @@ 4 2 -106.997097785598314 @@ 4 3 -106.931603222353303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7104 % Double Excitation Contribution : 7.2896 % ||T1||/||T2|| : 3.5663 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 | | 0.571548 | | 2 3 | 2 1 | 97 | | 0.328220 | | 3 2 | 1 1 | 65 | | 0.571591 | | 3 2 | 2 1 | 66 | | 0.328244 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.012223 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.011306 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.015002 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.014168 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.027355 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.040973 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.046708 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.041602 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.047367 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.017547 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.018686 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027740 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.014697 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016576 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.013664 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.024585 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.036534 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.041406 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.036596 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.041955 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.014919 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.015972 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.024274 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.012885 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.015246 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.012010 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.011250 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.015734 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023098 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.023414 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.023986 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.024333 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.010943 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.015009 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.012446 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.029519 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.012285 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.023107 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.025021 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.023164 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.022943 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.014548 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.012590 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.011686 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.024583 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.036531 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.041403 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.036593 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.041952 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.014918 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.015971 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.024272 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.013749 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.011032 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.012928 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.012703 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.011250 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.015008 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.012447 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.029522 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | 0.012285 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.023108 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.025023 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.023166 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.022945 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.014494 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.021337 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.020719 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.021984 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.021537 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.013211 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012222 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.011305 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.015000 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.014167 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.012884 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.015244 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.012009 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.027354 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.040969 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.046703 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.041599 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.047364 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.017546 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.018685 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027737 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.014494 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.021336 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.020717 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.021982 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.021536 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | 0.014550 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | -0.012591 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.011687 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.013751 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.011033 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.012929 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.012704 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.014695 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016574 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013663 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013210 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.015735 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023097 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.023413 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.023984 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.024330 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.010942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.192573 Printed all double excitations greater than 0.010800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9260 % Double Excitation Contribution : 7.0740 % ||T1||/||T2|| : 3.6244 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 | | 0.574602 | | 2 3 | 2 1 | 97 | | 0.325448 | | 3 2 | 1 1 | 65 | | -0.574585 | | 3 2 | 2 1 | 66 | | -0.325437 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 35 2 3 | 27 147 | 56839 | 0.010665 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.012292 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.011371 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.015086 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.014247 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.024319 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.039575 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.046429 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.041411 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.047553 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.017578 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.018797 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.027872 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.014769 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016659 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013736 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.024319 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.036333 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.041472 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.036716 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.042318 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.015105 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.016121 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.024506 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.013025 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.015419 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.012109 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.011140 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.020282 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.022282 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.023086 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.023951 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.010750 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014828 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.012528 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.029718 | | 4 1 1 1 | 4 50 1 4 | 4 218 | 65762 | 0.012359 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.023254 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.025174 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.023301 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.023081 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.014629 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.012659 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.011753 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.024319 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.036334 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.041473 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.036717 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.042320 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.015106 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.016121 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.024506 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.013624 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.010928 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.012813 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.012595 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.011141 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.014829 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.012527 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.029717 | | 3 1 2 1 | 20 35 1 3 | 84 147 | 56896 | -0.012358 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.023253 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.025173 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.023301 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.023081 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.013786 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.020282 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.020329 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.021375 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.021537 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013206 | | 3 1 2 1 | 9 49 1 4 | 73 217 | 65705 | -0.010665 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.012292 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.011371 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.015086 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.014248 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.013025 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.015419 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.012109 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.024319 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.039576 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.046431 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.041413 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.047555 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.017578 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.018797 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027872 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.013788 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.020283 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.020330 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.021375 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.021538 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.014629 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.012659 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.011753 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.013624 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.010927 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.012812 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.012594 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.014770 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016659 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013737 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013207 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.020283 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.022283 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.023086 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.023952 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.010750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.192796 Printed all double excitations greater than 0.010639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4477 % Double Excitation Contribution : 7.5523 % ||T1||/||T2|| : 3.4987 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 | | -0.345085 | | 2 3 | 2 1 | 97 | | 0.552544 | | 3 2 | 1 1 | 65 | | -0.345040 | | 3 2 | 2 1 | 66 | | 0.552463 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.018418 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.024220 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.031747 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.025086 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.031351 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.013121 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.017729 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.016373 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020776 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.028146 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.021309 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.027760 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.011528 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.015499 | | 4 1 1 1 | 14 37 4 3 | 62 149 | 57126 | -0.011658 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.021319 | | 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | 0.014606 | | 4 1 1 1 | 12 38 1 3 | 12 150 | 57202 | -0.012415 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.022420 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.040984 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.043138 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.041379 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.044559 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.017983 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.017162 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.026670 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.014079 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.015848 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | 0.012903 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.012730 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | -0.013427 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.020961 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.016075 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.016518 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.014700 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.015590 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.016367 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020782 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.028155 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.021312 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.027758 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.011531 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.015505 | | 4 1 1 1 | 4 52 3 4 | 36 220 | 66046 | 0.011390 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.027227 | | 4 1 1 1 | 6 52 3 4 | 38 220 | 66048 | 0.012176 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.021421 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.023663 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.022442 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.021322 | | 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | 0.014608 | | 4 1 1 1 | 10 52 4 4 | 58 220 | 66068 | -0.012417 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.026675 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.014081 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.015851 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | 0.012904 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.020956 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.016077 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.016518 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.014696 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.015584 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.014418 | | 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | 0.013500 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.019793 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.036982 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.037945 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.037072 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.039316 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.015744 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.014501 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.023463 | | 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | 0.012330 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.014537 | | 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | 0.011323 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.018412 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.024226 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.031757 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.025089 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.031349 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.013125 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.017735 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.019789 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.036987 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.037955 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.037081 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.039323 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.015747 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.014503 | | 2 1 3 1 | 21 37 1 3 | 116 149 | 57180 | 0.011387 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.027220 | | 2 1 3 1 | 23 37 1 3 | 118 149 | 57182 | 0.012173 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.021417 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.023660 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.022438 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.013353 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.013853 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.011516 | | 2 1 3 1 | 13 51 1 4 | 108 219 | 65992 | -0.011660 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.014421 | | 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | 0.013502 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.023467 | | 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | 0.012332 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.014540 | | 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | 0.011324 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.022417 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.040989 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.043149 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.041390 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.044566 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.017986 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.017165 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.012730 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | -0.013427 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.013352 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.013853 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.011516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.192299 Printed all double excitations greater than 0.010993 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 96 Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no. 66 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3218947221 8.7592009594 2 0.3246181069 8.8333080277 3 0.3893543396 10.5948705283 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.000100286119348 @@ 4 2 -106.997376901385337 @@ 4 3 -106.932640668673216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4964 % Double Excitation Contribution (+/-): 0.7403 % / 1.7633 % ||T1||/||T2|| : 6.2404 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 | | 0.575343 | | 2 3 | 2 1 | 97 | | 0.344415 | | 3 2 | 1 1 | 65 | | 0.575350 | | 3 2 | 2 1 | 66 | | 0.344419 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | -0.006361 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007532 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (+) 56856 | 0.006774 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.007114 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011892 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.019482 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.023009 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020593 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.023766 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.008831 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.009394 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013958 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007408 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008363 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006874 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010502 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.010845 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017256 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.017368 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.020349 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015604 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018083 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.019697 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021049 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.006920 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.007510 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.007443 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.008027 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.011555 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.012215 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | -0.006496 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | 0.007523 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.007694 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010185 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.011609 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.011881 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.012712 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007872 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.013546 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.014793 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.010820 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.011586 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.011710 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.012552 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.011005 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.011627 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.010829 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011511 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (+) 65776 | 0.006911 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | -0.007309 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.010501 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.017256 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.020349 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018083 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.021049 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.007510 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.008027 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.012215 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.006569 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.007178 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.006744 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.006630 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007872 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.013546 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.014793 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.010820 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.011586 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.011710 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.012552 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011005 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.011628 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.010830 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.011511 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009256 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.007259 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.010194 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007781 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.010829 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.010694 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.011246 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006783 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006928 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | -0.006361 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007532 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (+) 65722 | 0.006774 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.007114 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.006496 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.007694 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011891 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019481 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.023010 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.020594 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.023766 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.008831 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.009394 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013957 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.010844 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009256 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.010194 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.010828 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.011246 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (+) 56910 | 0.006911 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | -0.007309 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.006569 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.007178 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.006744 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.006630 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007408 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008363 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006874 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006928 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010185 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.011609 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.011880 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.012712 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.017368 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.007259 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.015604 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.007780 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.019697 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.010694 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.006920 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.007523 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | 0.007443 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.011555 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.197481 Printed all double excitations greater than 0.006329 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3672 % Double Excitation Contribution (+/-): 0.7726 % / 1.8601 % ||T1||/||T2|| : 6.0813 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 | | -0.587262 | | 2 3 | 2 1 | 97 | | -0.333988 | | 3 2 | 1 1 | 65 | | 0.587263 | | 3 2 | 2 1 | 66 | | 0.333988 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | -0.006507 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007708 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (+) 56856 | 0.006929 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.007279 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.013846 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.020844 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.023912 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021332 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024402 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.009069 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.009631 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014301 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007586 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008562 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.007037 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010996 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.011495 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017932 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.018205 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.020991 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.016300 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018582 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.020474 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.021511 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.007133 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.007630 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.007624 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.008207 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.011904 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.012459 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | -0.006615 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | 0.007758 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.007828 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007697 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011294 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.011800 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.011976 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.012470 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007689 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.013897 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.015180 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.011098 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.011879 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.011995 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.012860 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.011267 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.011904 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.011096 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.011792 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (+) 65776 | -0.007066 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.007475 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.010997 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017932 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.020990 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018582 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.021512 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.007630 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.008207 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.012459 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.006990 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.006573 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007689 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.013898 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.015180 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.011098 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.011879 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.011995 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.012860 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011267 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.011904 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011096 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.011792 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009510 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.007369 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.010058 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.007985 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.010825 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.010774 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.010865 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006750 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006693 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | 0.006507 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007708 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (+) 65722 | -0.006929 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.007279 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.006615 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.007828 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.013847 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.020844 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.023912 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.021332 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024402 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.009069 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.009631 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014301 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011495 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.009509 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.010058 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010825 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.010866 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (+) 56910 | 0.007066 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | -0.007475 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.006989 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.006573 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007586 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008561 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.007037 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006693 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.007696 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.011294 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.011801 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011977 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.012470 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.018205 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.007369 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.016299 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.007986 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.020475 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.010774 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.007133 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.007758 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.007624 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.011904 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.197350 Printed all double excitations greater than 0.006490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2046 % Double Excitation Contribution (+/-): 0.8719 % / 1.9235 % ||T1||/||T2|| : 5.8968 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 | | -0.369432 | | 2 3 | 2 1 | 97 | | 0.553512 | | 3 2 | 1 1 | 65 | | -0.369718 | | 3 2 | 2 1 | 66 | | 0.553936 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.008695 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.014785 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.016969 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.014063 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.016790 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006994 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.009497 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.007606 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.021049 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.012957 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.013915 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.015041 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.013343 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.012056 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.013753 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.014867 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007546 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.008306 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.009985 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.010664 | | 4 1 1 1 | 6 38 1 3 | 6 150 | (+) 57196 | 0.006889 | | 4 1 1 1 | 6 38 1 3 | 6 150 | (-) 57196 | -0.007293 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.012847 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.017649 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.021550 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.019621 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.022276 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008883 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.008592 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.013321 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.007103 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.008001 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.010280 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.011185 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.008060 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.008577 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.008266 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.008842 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007448 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.007882 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007856 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008324 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.007604 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.012950 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.015029 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.012044 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.014853 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.008301 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.012474 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.013589 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | 0.009909 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | -0.010699 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.010972 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.011802 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.010558 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.011200 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.009976 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.010655 | | 4 1 1 1 | 4 52 4 4 | 52 220 | (+) 66062 | 0.006884 | | 4 1 1 1 | 4 52 4 4 | 52 220 | (-) 66062 | -0.007287 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.013309 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.007097 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007994 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.010289 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.011194 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.008068 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.008586 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.008273 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.008849 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007452 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.007887 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007860 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.008328 | | 3 1 2 1 | 4 37 1 3 | 68 149 | (-) 57132 | 0.007205 | | 3 1 2 1 | 14 37 1 3 | 78 149 | (-) 57142 | -0.006749 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.011528 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.015637 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.017506 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.018948 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.011959 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.017460 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.018443 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.019651 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.006798 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007763 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.007254 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.011068 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.011712 | | 3 1 2 1 | 22 38 1 3 | 86 150 | (+) 57276 | 0.007296 | | 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | -0.007343 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.008693 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.014778 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.016956 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.014050 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.016774 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.006989 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.009492 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.021034 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.011517 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.015623 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.018932 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.017447 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.019637 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007757 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.007247 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.012484 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.013600 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | 0.009916 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.010707 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.010980 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.011811 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.010567 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.011210 | | 2 1 3 1 | 19 51 1 4 | 114 219 | (-) 65998 | 0.007200 | | 2 1 3 1 | 29 51 1 4 | 124 219 | (-) 66008 | -0.006745 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.011702 | | 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | -0.007337 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.012836 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.017631 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.021532 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.019606 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.022260 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008876 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.008585 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.013903 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.017494 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.013331 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.011949 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.013741 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.018428 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.006792 | | 4 2 1 2 | 10 26 2 1 | 26 250 | (+) 69816 | -0.007291 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007542 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.011058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.197185 Printed all double excitations greater than 0.006688 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 : -107.3219950082612257 Iter. 1: Coupled cluster CCSD energy : -107.3145615445175451 Iter. 2: Coupled cluster CCSD energy : -107.3181697284993987 Iter. 3: Coupled cluster CCSD energy : -107.3198463407571239 Iter. 4: Coupled cluster CCSD energy : -107.3197235002672727 Iter. 5: Coupled cluster CCSD energy : -107.3196854114711130 Iter. 6: Coupled cluster CCSD energy : -107.3196764340272580 Iter. 7: Coupled cluster CCSD energy : -107.3196709674197820 Iter. 8: Coupled cluster CCSD energy : -107.3196685556651175 Iter. 9: Coupled cluster CCSD energy : -107.3196684790934228 Iter. 10: Coupled cluster CCSD energy : -107.3196684663548410 Iter. 11: Coupled cluster CCSD energy : -107.3196684538251020 Iter. 12: Coupled cluster CCSD energy : -107.3196684550504614 CCSD energy converged to within 0.10D-07 is -107.319668455050 Final 2-norm of the CC vector function: 6.06110251D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9482878223 Total RSTAR energy: -107.3219950083 Total CCSD energy: -107.3196684551 +--------------------------------------------+ ! 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 0.2832739102 7.7082752080 2 0.3518772293 9.5750664809 3 0.3640718382 9.9068986692 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.036394544818563 @@ 1 2 -106.967791225760649 @@ 1 3 -106.955596616853342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4850 % Double Excitation Contribution : 4.5150 % ||T1||/||T2|| : 4.5987 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 | | 0.774283 | | 1 1 | 3 4 | 171 | | -0.476947 | | 1 1 | 6 4 | 174 | | 0.205519 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.043061 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.043061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.195433 Printed all double excitations greater than 0.042497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4640 % Double Excitation Contribution : 4.5360 % ||T1||/||T2|| : 4.5876 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 | | 0.537972 | | 2 2 | 2 1 | 226 | | 0.372274 | | 3 3 | 1 1 | 256 | | -0.537972 | | 3 3 | 2 1 | 257 | | -0.372274 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.009569 | | 2 1 2 1 | 1 13 1 3 | 225 125 | 25325 | -0.009047 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.011974 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.011269 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.016296 | | 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | -0.010082 | | 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | 0.014559 | | 2 1 2 1 | 2 10 1 4 | 226 178 | 25603 | 0.009253 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.016334 | | 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | -0.010633 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.016017 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | -0.011131 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.016651 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.010383 | | 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | 0.010312 | | 2 1 2 1 | 1 28 1 4 | 225 196 | 25396 | -0.009405 | | 2 1 2 1 | 1 30 1 4 | 225 198 | 25398 | -0.008906 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.009569 | | 3 1 3 1 | 1 13 1 3 | 256 125 | 32765 | 0.009047 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.011974 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.011269 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.016296 | | 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | 0.010082 | | 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | -0.014559 | | 3 1 3 1 | 2 10 1 4 | 257 178 | 33074 | -0.009253 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.016334 | | 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | 0.010633 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.016017 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | 0.011131 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.016651 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.010383 | | 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | -0.010312 | | 3 1 3 1 | 1 28 1 4 | 256 196 | 32836 | 0.009405 | | 3 1 3 1 | 1 30 1 4 | 256 198 | 32838 | 0.008906 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.014079 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.033888 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.033869 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.032737 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.038541 | | 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.015668 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.014977 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.025141 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.013774 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.015808 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.012794 | | 2 2 2 2 | 18 1 1 1 | 242 225 | 29386 | 0.008693 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.017245 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.026931 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.028113 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.027046 | | 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | -0.013048 | | 2 2 2 2 | 9 2 1 1 | 233 226 | 27254 | -0.008846 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.017681 | | 2 2 2 2 | 13 2 1 1 | 237 226 | 28192 | 0.009603 | | 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.010940 | | 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | -0.008934 | | 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | 0.014854 | | 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.013203 | | 2 2 2 2 | 4 4 1 1 | 228 228 | 26106 | -0.008913 | | 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | 0.010397 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.011461 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.020654 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.020107 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.028665 | | 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | -0.010824 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.011536 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.018794 | | 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | 0.010326 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.012313 | | 3 2 3 2 | 17 1 1 1 | 272 225 | 37081 | 0.009689 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.011461 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.010653 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.011639 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.018548 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.012816 | | 3 2 3 2 | 15 2 1 1 | 270 226 | 36541 | 0.008633 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.020654 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.010653 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.020107 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.011639 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.028665 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.018548 | | 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.010824 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.011536 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.018794 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.012816 | | 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | -0.010326 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.012313 | | 3 2 3 2 | 2 15 1 1 | 257 239 | 33135 | -0.008633 | | 3 2 3 2 | 1 17 1 1 | 256 241 | 32881 | -0.009689 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | 0.014079 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.033888 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.033869 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.032737 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.038541 | | 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.015668 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.014977 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.025141 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | -0.013774 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.015808 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.012794 | | 3 3 3 3 | 18 1 1 1 | 273 256 | 37384 | -0.008693 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | 0.017245 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.026931 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.028113 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.027046 | | 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | 0.013048 | | 3 3 3 3 | 9 2 1 1 | 264 257 | 34973 | 0.008846 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.017681 | | 3 3 3 3 | 13 2 1 1 | 268 257 | 36035 | -0.009603 | | 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.010940 | | 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | 0.008934 | | 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | -0.014854 | | 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.013203 | | 3 3 3 3 | 4 4 1 1 | 259 259 | 33670 | 0.008913 | | 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | -0.010397 | | 1 2 2 1 | 29 1 1 3 | 153 63 | 52732 | -0.010143 | | 4 2 3 1 | 9 1 1 3 | 189 63 | 58870 | 0.010215 | | 4 3 2 1 | 9 1 1 3 | 133 63 | 69188 | -0.010215 | | 1 3 3 1 | 29 1 1 3 | 169 63 | 74606 | -0.010143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.195411 Printed all double excitations greater than 0.008519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5275 % Double Excitation Contribution : 4.4725 % ||T1||/||T2|| : 4.6216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | -0.697906 | | 1 1 | 4 4 | 172 | | -0.294991 | | 1 1 | 7 4 | 175 | | -0.251215 | | 2 2 | 1 1 | 225 | | 0.297481 | | 3 3 | 1 1 | 256 | | 0.297481 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 24 2 4 3 | 192 114 | 18450 | -0.009279 | | 1 1 1 1 | 30 2 4 3 | 198 114 | 19617 | -0.011573 | | 1 1 1 1 | 2 4 4 3 | 170 116 | 14481 | 0.008863 | | 1 1 1 1 | 2 7 4 3 | 170 119 | 14484 | 0.012294 | | 1 1 1 1 | 2 8 4 3 | 170 120 | 14485 | 0.012992 | | 1 1 1 1 | 2 13 4 3 | 170 125 | 14490 | 0.014187 | | 1 1 1 1 | 2 14 4 3 | 170 126 | 14491 | 0.015778 | | 1 1 1 1 | 2 24 4 3 | 170 136 | 14501 | -0.018524 | | 1 1 1 1 | 2 31 4 3 | 170 143 | 14508 | 0.012228 | | 1 1 1 1 | 6 2 4 4 | 174 170 | 15221 | -0.013720 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.031020 | | 1 1 1 1 | 10 2 4 4 | 178 170 | 15923 | -0.025530 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.030020 | | 1 1 1 1 | 15 2 4 4 | 183 170 | 16823 | 0.012400 | | 1 1 1 1 | 16 2 4 4 | 184 170 | 17006 | 0.027860 | | 1 1 1 1 | 18 2 4 4 | 186 170 | 17375 | -0.030376 | | 1 1 1 1 | 22 2 4 4 | 190 170 | 18125 | -0.017536 | | 1 1 1 1 | 23 2 4 4 | 191 170 | 18315 | 0.010714 | | 1 1 1 1 | 24 2 4 4 | 192 170 | 18506 | -0.008969 | | 1 1 1 1 | 25 2 4 4 | 193 170 | 18698 | 0.009462 | | 1 1 1 1 | 28 2 4 4 | 196 170 | 19280 | 0.016892 | | 1 1 1 1 | 30 2 4 4 | 198 170 | 19673 | 0.014580 | | 1 1 1 1 | 33 2 4 4 | 201 170 | 20270 | -0.008905 | | 1 1 1 1 | 7 4 4 4 | 175 172 | 15397 | 0.010606 | | 1 1 1 1 | 10 4 4 4 | 178 172 | 15925 | -0.009941 | | 1 1 1 1 | 13 4 4 4 | 181 172 | 16462 | 0.012117 | | 1 1 1 1 | 16 4 4 4 | 184 172 | 17008 | 0.011691 | | 1 1 1 1 | 18 4 4 4 | 186 172 | 17377 | -0.011995 | | 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | -0.010121 | | 1 1 1 1 | 7 7 4 4 | 175 175 | 15400 | 0.011055 | | 1 1 1 1 | 10 7 4 4 | 178 175 | 15928 | -0.011793 | | 1 1 1 1 | 13 7 4 4 | 181 175 | 16465 | 0.012928 | | 1 1 1 1 | 16 7 4 4 | 184 175 | 17011 | 0.010168 | | 1 1 1 1 | 18 7 4 4 | 186 175 | 17380 | -0.012543 | | 2 1 2 1 | 16 2 1 3 | 240 114 | 28794 | -0.009062 | | 2 1 2 1 | 17 2 1 3 | 241 114 | 29034 | 0.009031 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.008541 | | 2 1 2 1 | 1 2 1 4 | 225 170 | 25370 | 0.011847 | | 2 1 2 1 | 2 2 1 4 | 226 170 | 25595 | 0.022539 | | 2 1 2 1 | 3 2 1 4 | 227 170 | 25821 | 0.030733 | | 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | -0.027497 | | 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | 0.039771 | | 2 1 2 1 | 8 2 1 4 | 232 170 | 26966 | 0.012708 | | 2 1 2 1 | 9 2 1 4 | 233 170 | 27198 | 0.015829 | | 2 1 2 1 | 10 2 1 4 | 234 170 | 27431 | 0.025142 | | 2 1 2 1 | 13 2 1 4 | 237 170 | 28136 | -0.013747 | | 2 1 2 1 | 15 2 1 4 | 239 170 | 28611 | -0.018676 | | 2 1 2 1 | 17 2 1 4 | 241 170 | 29090 | -0.011525 | | 2 1 2 1 | 18 2 1 4 | 242 170 | 29331 | -0.012560 | | 2 1 2 1 | 2 4 1 4 | 226 172 | 25597 | 0.011173 | | 2 1 2 1 | 3 4 1 4 | 227 172 | 25823 | 0.012726 | | 2 1 2 1 | 4 4 1 4 | 228 172 | 26050 | -0.012690 | | 2 1 2 1 | 7 4 1 4 | 231 172 | 26737 | 0.016515 | | 2 1 2 1 | 10 4 1 4 | 234 172 | 27433 | 0.010568 | | 2 1 2 1 | 3 7 1 4 | 227 175 | 25826 | 0.009194 | | 2 1 2 1 | 7 7 1 4 | 231 175 | 26740 | 0.013964 | | 2 1 2 1 | 10 7 1 4 | 234 175 | 27436 | 0.008677 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.008514 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.008694 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.009230 | | 3 1 3 1 | 16 2 1 3 | 271 114 | 36699 | -0.009062 | | 3 1 3 1 | 17 2 1 3 | 272 114 | 36970 | 0.009031 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.008541 | | 3 1 3 1 | 1 2 1 4 | 256 170 | 32810 | 0.011847 | | 3 1 3 1 | 2 2 1 4 | 257 170 | 33066 | 0.022539 | | 3 1 3 1 | 3 2 1 4 | 258 170 | 33323 | 0.030733 | | 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | -0.027497 | | 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | 0.039771 | | 3 1 3 1 | 8 2 1 4 | 263 170 | 34623 | 0.012708 | | 3 1 3 1 | 9 2 1 4 | 264 170 | 34886 | 0.015829 | | 3 1 3 1 | 10 2 1 4 | 265 170 | 35150 | 0.025142 | | 3 1 3 1 | 13 2 1 4 | 268 170 | 35948 | -0.013747 | | 3 1 3 1 | 15 2 1 4 | 270 170 | 36485 | -0.018676 | | 3 1 3 1 | 17 2 1 4 | 272 170 | 37026 | -0.011525 | | 3 1 3 1 | 18 2 1 4 | 273 170 | 37298 | -0.012560 | | 3 1 3 1 | 2 4 1 4 | 257 172 | 33068 | 0.011173 | | 3 1 3 1 | 3 4 1 4 | 258 172 | 33325 | 0.012726 | | 3 1 3 1 | 4 4 1 4 | 259 172 | 33583 | -0.012690 | | 3 1 3 1 | 7 4 1 4 | 262 172 | 34363 | 0.016515 | | 3 1 3 1 | 10 4 1 4 | 265 172 | 35152 | 0.010568 | | 3 1 3 1 | 3 7 1 4 | 258 175 | 33328 | 0.009194 | | 3 1 3 1 | 7 7 1 4 | 262 175 | 34366 | 0.013964 | | 3 1 3 1 | 10 7 1 4 | 265 175 | 35155 | 0.008677 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | -0.008514 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | -0.008694 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | 0.009230 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.017504 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.017842 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.016989 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.020846 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.013719 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.008676 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.011113 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.011301 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.011316 | | 3 2 3 2 | 1 1 1 1 | 256 225 | 32865 | -0.012546 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.013992 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.014128 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.013237 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.016156 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.010339 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | -0.013992 | | 3 2 3 2 | 2 2 1 1 | 257 226 | 33122 | -0.011918 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.008483 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.008710 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.008460 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | -0.014128 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | -0.008483 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | 0.013237 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | 0.008710 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | -0.016156 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | -0.008460 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | -0.010339 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | -0.017504 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | -0.017842 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | 0.016989 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | -0.020846 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | -0.013719 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | 0.008676 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | -0.011113 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | 0.011301 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | -0.011316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9189 Printed all single excitations greater than 0.195476 Printed all double excitations greater than 0.008459 -------------------------- 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 0.2815546502 7.6614917636 2 0.3414258300 9.2906694403 3 0.3481125299 9.4726237996 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.038113804815509 @@ 1 2 -106.978242625015923 @@ 1 3 -106.971555925142852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3743 % Double Excitation Contribution (+/-): 0.4876 % / 1.1381 % ||T1||/||T2|| : 7.7789 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 | | 0.777343 | | 1 1 | 2 4 | 170 | | 0.204896 | | 1 1 | 3 4 | 171 | | -0.483672 | | 1 1 | 6 4 | 174 | | 0.210382 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.006522 | | 1 1 1 1 | 25 1 4 3 | 193 113 | (+) 18641 | -0.005284 | | 1 1 1 1 | 30 1 4 3 | 198 113 | (-) 19616 | 0.006628 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.006088 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.007268 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.007248 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.009017 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.005698 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.010106 | | 1 1 1 1 | 3 24 4 3 | 171 136 | (-) 14671 | 0.006220 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | 0.006689 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.006354 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.013919 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.005959 | | 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.012821 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.015601 | | 1 1 1 1 | 14 1 4 4 | 182 169 | (-) 16640 | 0.005146 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.015687 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.015436 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | 0.011210 | | 1 1 1 1 | 23 1 4 4 | 191 169 | (-) 18314 | -0.006405 | | 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.006779 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.010364 | | 1 1 1 1 | 30 1 4 4 | 198 169 | (-) 19672 | -0.007197 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.008322 | | 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | -0.007617 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.009490 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.009846 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.009166 | | 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.007466 | | 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | 0.006793 | | 2 1 2 1 | 17 1 1 3 | 241 113 | (-) 29033 | -0.005251 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.006675 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.008212 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.011616 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.014297 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.014078 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.016835 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.014404 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.017503 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.017689 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.021668 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.007750 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.009170 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (+) 27197 | -0.006011 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | -0.006916 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.011816 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.014284 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.006584 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.007916 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.008218 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.010838 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | 0.005439 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | 0.005808 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (+) 29330 | 0.005448 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | 0.007303 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.005881 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.007021 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.009072 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.008269 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.010165 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.009149 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.011423 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.010584 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.013216 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.005428 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.006381 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.007367 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.008957 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (+) 28612 | -0.005176 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.006831 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.005489 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.005455 | | 3 1 3 1 | 17 1 1 3 | 272 113 | (-) 36969 | -0.005251 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.006675 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.008212 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.011616 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.014297 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.014078 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.016835 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.014404 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.017503 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.017689 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.021668 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.007750 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.009170 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (+) 34885 | -0.006011 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | -0.006916 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.011816 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.014284 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.006584 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.007916 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.008218 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.010838 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | 0.005439 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | 0.005808 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (+) 37297 | 0.005448 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | 0.007303 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.005881 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.007021 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.009072 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.008269 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.010165 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.009149 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.011423 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.010584 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.013216 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.005428 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.006381 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.007367 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.008957 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (+) 36486 | -0.005176 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.006831 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.005489 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.005455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198368 Printed all double excitations greater than 0.005100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6869 % Double Excitation Contribution (+/-): 0.4749 % / 0.8382 % ||T1||/||T2|| : 8.6692 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 | | 0.502603 | | 2 2 | 2 1 | 226 | | 0.394182 | | 2 2 | 3 1 | 227 | | 0.199114 | | 3 3 | 1 1 | 256 | | 0.502603 | | 3 3 | 2 1 | 257 | | 0.394182 | | 3 3 | 3 1 | 258 | | 0.199114 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.005492 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | -0.005227 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.006812 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.007242 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.005135 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.004797 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | 0.005961 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | -0.006696 | | 2 1 2 1 | 2 10 1 4 | 226 178 | (-) 25603 | -0.004782 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.006590 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.007521 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | -0.005022 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | 0.005488 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.006528 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.007430 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.005243 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.005813 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.006618 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.007725 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (+) 25611 | 0.004659 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.005473 | | 2 1 2 1 | 1 22 1 4 | 225 190 | (-) 25390 | -0.004825 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.005492 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | -0.005227 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.006812 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.007242 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.005135 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.004797 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | 0.005961 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | -0.006696 | | 3 1 3 1 | 2 10 1 4 | 257 178 | (-) 33074 | -0.004782 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.006590 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.007521 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | -0.005022 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | 0.005488 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.006528 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.007430 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.005243 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.005813 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.006618 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.007725 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (+) 33082 | 0.004659 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.005473 | | 3 1 3 1 | 1 22 1 4 | 256 190 | (-) 32830 | -0.004825 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.006071 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.011368 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.011414 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.016731 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | -0.006590 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.006907 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.011415 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006347 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007362 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | 0.005964 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.006414 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.007191 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.012136 | | 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | -0.005248 | | 2 2 2 2 | 9 2 1 1 | 233 226 | (-) 27254 | -0.004645 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.008739 | | 2 2 2 2 | 13 2 1 1 | 237 226 | (-) 28192 | 0.004948 | | 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | 0.005826 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.005182 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.009331 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.011459 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.004872 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.011264 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.009123 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.010611 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.008976 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.012034 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.013068 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | -0.004637 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | -0.004954 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.005315 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.007388 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.008666 | | 3 2 3 2 | 13 1 1 1 | 268 225 | (-) 36003 | 0.004776 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | 0.004803 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.005713 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.011459 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.004872 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.012621 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.009903 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.005112 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.010414 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.005682 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.009482 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.009376 | | 3 2 3 2 | 8 2 1 1 | 263 226 | (+) 34679 | -0.004661 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | -0.005892 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.006607 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.011264 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.009123 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.009903 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.005112 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.007236 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.005804 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.005372 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.010611 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.008976 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.010414 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.005682 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.005804 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.007275 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.012034 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.013068 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.009482 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.009376 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.005372 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | -0.004637 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | 0.004954 | | 3 2 3 2 | 2 8 1 1 | 257 232 | (+) 33128 | -0.004661 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.005315 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.007388 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.008666 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.005892 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.006607 | | 3 2 3 2 | 1 13 1 1 | 256 237 | (-) 32877 | -0.004776 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | 0.004803 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.005713 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.006071 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.011368 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.011414 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.016731 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.006590 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.006907 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.011415 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006347 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007362 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | 0.005964 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.006414 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.007191 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.012136 | | 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | -0.005248 | | 3 3 3 3 | 9 2 1 1 | 264 257 | (-) 34973 | -0.004645 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008739 | | 3 3 3 3 | 13 2 1 1 | 268 257 | (-) 36035 | 0.004948 | | 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | 0.005826 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.005182 | | 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | -0.004766 | | 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | 0.004766 | | 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.004766 | | 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | 0.004766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.198683 Printed all double excitations greater than 0.004584 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5887 % Double Excitation Contribution (+/-): 0.3229 % / 1.0885 % ||T1||/||T2|| : 8.3579 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 | | -0.529332 | | 2 2 | 2 1 | 226 | | -0.386599 | | 3 3 | 1 1 | 256 | | 0.529332 | | 3 3 | 2 1 | 257 | | 0.386599 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.005889 | | 2 1 2 1 | 1 24 1 3 | 225 136 | (-) 25336 | 0.005546 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.006867 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.008038 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.005286 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | -0.006094 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | 0.007179 | | 2 1 2 1 | 2 10 1 4 | 226 178 | (-) 25603 | 0.004855 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.006856 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.008056 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.005566 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.006754 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.007902 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.004956 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.005824 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.006867 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.008200 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.005432 | | 2 1 2 1 | 1 22 1 4 | 225 190 | (-) 25390 | 0.005097 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.005889 | | 3 1 3 1 | 1 24 1 3 | 256 136 | (-) 32776 | -0.005546 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.006867 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.008038 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.005286 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | 0.006094 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | -0.007179 | | 3 1 3 1 | 2 10 1 4 | 257 178 | (-) 33074 | -0.004855 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.006856 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.008056 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | 0.005566 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.006754 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.007902 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.004956 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.005824 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.006867 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.008200 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.005432 | | 3 1 3 1 | 1 22 1 4 | 256 190 | (-) 32830 | -0.005097 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.006759 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.012382 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.012336 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.017863 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.007017 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.007327 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.012105 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | -0.006719 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.007779 | | 2 2 2 2 | 17 1 1 1 | 241 225 | (-) 29145 | -0.006304 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.006676 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.007365 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.012209 | | 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | 0.005270 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.008689 | | 2 2 2 2 | 13 2 1 1 | 237 226 | (-) 28192 | -0.004904 | | 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | -0.005757 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | 0.004869 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.011265 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.013632 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.008665 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.013490 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.008340 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.012866 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.011926 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.014896 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | 0.005868 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.005711 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.007631 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.009423 | | 3 2 3 2 | 13 1 1 1 | 268 225 | (-) 36003 | -0.005115 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (+) 36540 | -0.005112 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.006054 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.013632 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.014349 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.011132 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.005104 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.011729 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.008077 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.010932 | | 3 2 3 2 | 8 2 1 1 | 263 226 | (-) 34679 | 0.005339 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.005521 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.006974 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.008665 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.013490 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.011132 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.007664 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | -0.006240 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | 0.005644 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.008340 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.012866 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.005104 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.011729 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | -0.006240 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | 0.007783 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.011926 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.014896 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.008077 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.010932 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | 0.005644 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | 0.005868 | | 3 2 3 2 | 2 8 1 1 | 257 232 | (-) 33128 | 0.005339 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.005711 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.007631 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.009423 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.005521 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.006974 | | 3 2 3 2 | 1 13 1 1 | 256 237 | (-) 32877 | -0.005115 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (+) 32879 | 0.005112 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.006054 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.006759 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.012382 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.012336 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.017863 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.007017 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.007327 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.012105 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006719 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007779 | | 3 3 3 3 | 17 1 1 1 | 272 256 | (-) 37112 | 0.006304 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.006676 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.007365 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.012209 | | 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | -0.005270 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.008689 | | 3 3 3 3 | 13 2 1 1 | 268 257 | (-) 36035 | 0.004904 | | 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | 0.005757 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.004869 | | 1 2 2 1 | 29 1 1 3 | 153 63 | (-) 52732 | 0.005025 | | 4 2 3 1 | 9 1 1 3 | 189 63 | (-) 58870 | -0.004959 | | 4 3 2 1 | 9 1 1 3 | 133 63 | (-) 69188 | 0.004959 | | 1 3 3 1 | 29 1 1 3 | 169 63 | (-) 74606 | 0.005025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.198584 Printed all double excitations greater than 0.004752 ******************************************************************************* -------------------------- 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 0.2863080930 7.7908395212 2 0.3509340120 9.5494002341 3 0.3673546368 9.9962281644 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.033360362043155 @@ 2 2 -106.968734443006710 @@ 2 3 -106.952313818208864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3222 % Double Excitation Contribution : 4.6778 % ||T1||/||T2|| : 4.5142 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 | | 0.779400 | | 1 2 | 2 1 | 126 | | 0.196305 | | 1 2 | 3 1 | 127 | | -0.470603 | | 1 2 | 6 1 | 130 | | 0.199270 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.044645 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.054011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.195266 Printed all double excitations greater than 0.043256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5513 % Double Excitation Contribution : 4.4487 % ||T1||/||T2|| : 4.6345 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 | | 0.756605 | | 2 1 | 2 4 | 95 | | 0.529214 | | 2 1 | 3 4 | 96 | | 0.224664 | | 2 1 | 4 4 | 97 | | -0.207352 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.042447 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.043283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195501 Printed all double excitations greater than 0.042184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4931 % Double Excitation Contribution : 4.5069 % ||T1||/||T2|| : 4.6031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 126 | | 0.812253 | | 1 2 | 4 1 | 128 | | 0.361658 | | 1 2 | 7 1 | 131 | | 0.261438 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | -0.046148 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.057336 | | 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.044734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9308 Printed all single excitations greater than 0.195441 Printed all double excitations greater than 0.042459 ******************************************************************************* -------------------------- 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 0.2832456520 7.7075062625 2 0.3486273260 9.4866321150 3 0.3643031681 9.9131934762 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.036422803047273 @@ 2 2 -106.971041129008000 @@ 2 3 -106.955365286944883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4780 % Double Excitation Contribution (+/-): 0.3807 % / 1.1414 % ||T1||/||T2|| : 8.0437 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 | | 0.777123 | | 1 2 | 2 1 | 126 | | 0.215488 | | 1 2 | 3 1 | 127 | | -0.476580 | | 1 2 | 6 1 | 130 | | 0.204295 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.026441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4617 % Double Excitation Contribution (+/-): 0.4431 % / 1.0953 % ||T1||/||T2|| : 8.0003 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 | | 0.752038 | | 2 1 | 2 4 | 95 | | 0.545102 | | 2 1 | 3 4 | 96 | | 0.238693 | | 2 1 | 4 4 | 97 | | -0.224542 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 36 3 2 | 88 92 | (-) 17924 | -0.005022 | | 2 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | -0.006284 | | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.006115 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.006955 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.007261 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.006240 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008506 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.009780 | | 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.006447 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.006322 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.014137 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.005360 | | 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.012850 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.015393 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.006845 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.007879 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.011542 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.013359 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.014277 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.016590 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.013562 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.015918 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.017592 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.021129 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.006546 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.007800 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.006601 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.007361 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.011276 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.013529 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.006215 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007439 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007752 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010204 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.005480 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.005738 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005055 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.006829 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.009567 | | 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.008744 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.010713 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.010832 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.010482 | | 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.007788 | | 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007139 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.009136 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.006716 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.011235 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.007255 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.012225 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.011862 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.014929 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.005055 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.006584 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.008194 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.009842 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.005422 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | 0.005917 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007473 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.005681 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.008502 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.009951 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.009752 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.011540 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.010454 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.012238 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.012178 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.014794 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.005620 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.006493 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008109 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.009731 | | 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.005373 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | 0.005660 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007391 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.005333 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.005316 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.005445 | | 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.005353 | | 1 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | 0.004963 | | 1 1 2 1 | 44 36 1 2 | 168 92 | (-) 18004 | 0.004965 | | 1 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.005505 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.014939 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.015477 | | 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.010054 | | 1 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | 0.005980 | | 1 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.005810 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.009458 | | 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.007255 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.007077 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.006744 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.012916 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.012479 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.016511 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.011920 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.015877 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.017454 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.021288 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.006300 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.007797 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.006529 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.007329 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.011343 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.013595 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | 0.006293 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.007473 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | 0.005047 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.006191 | | 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.006879 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.006643 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.007909 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.010273 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | 0.005525 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | -0.005733 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | 0.005157 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | -0.006837 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.005137 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (+) 27432 | -0.005276 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.006499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198456 Printed all double excitations greater than 0.004961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5087 % Double Excitation Contribution (+/-): 0.3735 % / 1.1178 % ||T1||/||T2|| : 8.1274 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 | | -0.231877 | | 1 2 | 2 1 | 126 | | 0.793609 | | 1 2 | 4 1 | 128 | | 0.382977 | | 1 2 | 7 1 | 131 | | 0.286272 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.027359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.198503 Printed all double excitations greater than 0.024424 ******************************************************************************* -------------------------- 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 0.2863080930 7.7908395212 2 0.3509340120 9.5494002341 3 0.3673546368 9.9962281644 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.033360362043197 @@ 3 2 -106.968734443006710 @@ 3 3 -106.952313818208893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3222 % Double Excitation Contribution : 4.6778 % ||T1||/||T2|| : 4.5142 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 | | 0.779400 | | 1 3 | 2 1 | 142 | | 0.196305 | | 1 3 | 3 1 | 143 | | -0.470603 | | 1 3 | 6 1 | 146 | | 0.199270 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.044645 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.054011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.195266 Printed all double excitations greater than 0.043256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5513 % Double Excitation Contribution : 4.4487 % ||T1||/||T2|| : 4.6345 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 | | 0.756605 | | 3 1 | 2 4 | 95 | | 0.529214 | | 3 1 | 3 4 | 96 | | 0.224664 | | 3 1 | 4 4 | 97 | | -0.207352 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.043283 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.042447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195501 Printed all double excitations greater than 0.042184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4931 % Double Excitation Contribution : 4.5069 % ||T1||/||T2|| : 4.6031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 142 | | 0.812253 | | 1 3 | 4 1 | 144 | | 0.361658 | | 1 3 | 7 1 | 147 | | 0.261438 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | -0.046148 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.057336 | | 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.044734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9308 Printed all single excitations greater than 0.195441 Printed all double excitations greater than 0.042459 ******************************************************************************* -------------------------- 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 0.2832456520 7.7075062625 2 0.3486273260 9.4866321150 3 0.3643031681 9.9131934762 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.036422803047301 @@ 3 2 -106.971041129007986 @@ 3 3 -106.955365286944911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4780 % Double Excitation Contribution (+/-): 0.3807 % / 1.1414 % ||T1||/||T2|| : 8.0437 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 | | 0.777123 | | 1 3 | 2 1 | 142 | | 0.215488 | | 1 3 | 3 1 | 143 | | -0.476580 | | 1 3 | 6 1 | 146 | | 0.204295 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.026441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4617 % Double Excitation Contribution (+/-): 0.4431 % / 1.0953 % ||T1||/||T2|| : 8.0003 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 | | 0.752038 | | 3 1 | 2 4 | 95 | | 0.545102 | | 3 1 | 3 4 | 96 | | 0.238693 | | 3 1 | 4 4 | 97 | | -0.224542 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 36 3 2 | 88 92 | (-) 17924 | -0.005022 | | 3 1 1 1 | 1 36 4 2 | 94 92 | (-) 17930 | -0.006284 | | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.006115 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.006955 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.007261 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.006240 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.008506 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.009780 | | 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | 0.006447 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.006322 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.014137 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.005360 | | 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.012850 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.015393 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.007077 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.006744 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.012916 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.012479 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.016511 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.011920 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.015877 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.017454 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.021288 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.006300 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.007797 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.006529 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.007329 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.011343 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.013595 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.006293 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.007473 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.007909 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.010273 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | 0.005525 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | -0.005733 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | 0.005157 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | -0.006837 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.009567 | | 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.008744 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.010713 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.010832 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.010482 | | 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.007788 | | 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007139 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.005681 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.009951 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.011540 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.012238 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.014794 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.006493 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.009731 | | 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.005373 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007391 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.009136 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.006716 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.011235 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.007255 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.012225 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.011862 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.014929 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.005055 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.006584 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008194 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.009842 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.005422 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | 0.005917 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007473 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.005445 | | 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | -0.005353 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.005333 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | -0.005316 | | 4 1 2 1 | 13 36 1 2 | 137 92 | (-) 17973 | 0.004965 | | 4 1 2 1 | 1 25 1 3 | 125 137 | (-) 26781 | 0.005505 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.014939 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.015477 | | 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.010054 | | 4 1 2 1 | 9 25 1 3 | 133 137 | (-) 26789 | 0.005980 | | 4 1 2 1 | 11 25 1 3 | 135 137 | (-) 26791 | 0.005810 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.009458 | | 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.007255 | | 1 1 3 1 | 28 36 1 2 | 168 92 | (-) 18004 | 0.004963 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.007879 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.013359 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.016590 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.015918 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.021129 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.007800 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.007361 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.013529 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.007439 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.010204 | | 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | -0.005738 | | 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | -0.006829 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | 0.005047 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.006191 | | 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.006879 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.005137 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.006499 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.006643 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.006845 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.011542 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.014277 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.013562 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.017592 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.006546 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.006601 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.011276 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | -0.006215 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.007752 | | 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | -0.005480 | | 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | -0.005055 | | 4 2 1 1 | 10 11 4 4 | 58 104 | (+) 69092 | 0.005276 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.008502 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.009752 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.010454 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.012178 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.005620 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.008109 | | 2 2 3 1 | 27 9 1 4 | 122 102 | (+) 68904 | -0.005660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198456 Printed all double excitations greater than 0.004961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5087 % Double Excitation Contribution (+/-): 0.3735 % / 1.1178 % ||T1||/||T2|| : 8.1274 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 | | -0.231877 | | 1 3 | 2 1 | 142 | | 0.793609 | | 1 3 | 4 1 | 144 | | 0.382977 | | 1 3 | 7 1 | 147 | | 0.286272 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.027359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.198503 Printed all double excitations greater than 0.024424 ******************************************************************************* -------------------------- 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 0.3518781649 9.5750919415 2 0.3532022780 9.6111228906 3 0.4245961919 11.5538501116 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.967790290100595 @@ 4 2 -106.966466177047693 @@ 4 3 -106.895072263160742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3304 % Double Excitation Contribution : 4.6696 % ||T1||/||T2|| : 4.5183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.537601 | | 2 3 | 2 1 | 97 | | 0.372006 | | 3 2 | 1 1 | 65 | | 0.537602 | | 3 2 | 2 1 | 66 | | 0.372006 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.010207 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.010135 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010135 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.010207 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.009563 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | -0.009041 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.011967 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.011262 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.015090 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.024634 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.029873 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.029161 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.037321 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.014987 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.014964 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.024781 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.013652 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.015674 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012785 | | 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | 0.008718 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.013050 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.020681 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.024613 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.023647 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.029839 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.011487 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.011530 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.019122 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.010430 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012426 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.009681 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.010376 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.011714 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.018349 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.020537 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.021482 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.025280 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.011563 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.008980 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.017097 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.009443 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.010845 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.016285 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.014549 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.016323 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.016006 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.016639 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.010305 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.009398 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.008898 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.013050 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.020681 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.024613 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.023647 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.029839 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.011487 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.011530 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.019122 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.010074 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.009246 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.010626 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.011123 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.010376 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.017097 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.009443 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.010845 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.009258 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.009487 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.010953 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.016285 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.014549 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.016323 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.016006 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.016639 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.010695 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.016116 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.017022 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.018246 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.020283 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.009501 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.013379 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.008715 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.009487 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.010953 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.009563 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.009041 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.011967 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.011262 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.010430 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012426 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.009681 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.015090 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.024634 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.029873 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.029161 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.037321 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.014987 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.014964 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.024781 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.010695 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.016116 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.017022 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.018246 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.020283 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.009501 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | 0.010305 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | -0.009398 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | -0.008898 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.010074 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.009246 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.010626 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.011123 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.009258 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.009253 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.008753 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013652 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015674 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012785 | | 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | 0.008718 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013379 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.008715 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.011714 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.018349 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.020537 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.021482 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.025280 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.011563 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.008980 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.009253 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.008753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.195275 Printed all double excitations greater than 0.008644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5581 % Double Excitation Contribution : 4.4419 % ||T1||/||T2|| : 4.6382 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 | | 0.540043 | | 2 3 | 2 1 | 97 | | 0.370532 | | 3 2 | 1 1 | 65 | | -0.540043 | | 3 2 | 2 1 | 66 | | -0.370533 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | 0.010271 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.010271 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010271 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.010271 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.009573 | | 4 1 1 1 | 1 35 3 3 | 33 147 | 56845 | 0.009076 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012003 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.011305 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.012919 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.023181 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.029279 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.028645 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.037203 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.014873 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.015008 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.024751 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.013641 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.015661 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012800 | | 4 1 1 1 | 8 36 2 3 | 24 148 | 56962 | -0.008711 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.012919 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020528 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.024546 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.023599 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.029922 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.011527 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.011619 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.019215 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.010493 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.012517 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.009747 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.010334 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.015567 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.019158 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.020342 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.024687 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.011249 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | 0.008897 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.016804 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | -0.009289 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.010666 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.016377 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.014620 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.016407 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.016079 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.016716 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.010356 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.009444 | | 4 1 1 1 | 10 50 2 4 | 26 218 | 65784 | -0.008938 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.012919 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.020528 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.024546 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.023599 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.029922 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.011527 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.011619 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.019215 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.010062 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.009214 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.010600 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.011089 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.010334 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.016804 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.009289 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.010666 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.009014 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.010270 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.016377 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.014620 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.016407 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.016079 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.016716 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.010347 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.015567 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.016678 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.017819 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.020126 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.009416 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.013323 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | -0.008766 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.010270 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.009573 | | 3 1 2 1 | 15 49 1 4 | 79 217 | 65711 | -0.009076 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.012003 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.011305 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.010493 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012517 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.009747 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.012919 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.023181 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.029279 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.028645 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.037203 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.014873 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.015008 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.024751 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.010347 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.015567 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.016678 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.017819 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.020126 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.009416 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.010356 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.009444 | | 2 1 3 1 | 11 35 1 3 | 106 147 | 56918 | 0.008938 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.010062 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.009214 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.010600 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.011089 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | 0.009014 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.013641 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.015661 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012800 | | 2 1 3 1 | 6 50 1 4 | 101 218 | 65859 | 0.008711 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.013323 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.008766 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.015567 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.019158 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.020342 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.024687 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.011249 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.008897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.195508 Printed all double excitations greater than 0.008430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4480 % Double Excitation Contribution : 4.5520 % ||T1||/||T2|| : 4.5791 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 | | -0.410139 | | 2 3 | 2 1 | 97 | | 0.512346 | | 2 3 | 4 1 | 99 | | -0.205000 | | 3 2 | 1 1 | 65 | | -0.410126 | | 3 2 | 2 1 | 66 | | 0.512329 | | 3 2 | 4 1 | 68 | | -0.204993 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 2 1 3 | 153 64 | 12501 | -0.009750 | | 1 2 3 1 | 49 2 1 3 | 189 64 | 12537 | 0.009667 | | 3 1 1 2 | 2 9 3 1 | 64 133 | 25936 | 0.009667 | | 3 1 1 2 | 2 45 3 1 | 64 169 | 32992 | 0.009750 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.009153 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.008870 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.011454 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.016650 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.022998 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.020655 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.028917 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.010342 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.012660 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.018993 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.010455 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.012007 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.010393 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.009799 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.012919 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.018855 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.015784 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.022964 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.010222 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.014479 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.009399 | | 4 1 1 1 | 14 37 4 3 | 62 149 | 57126 | -0.009097 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.015400 | | 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | 0.010341 | | 4 1 1 1 | 12 38 1 3 | 12 150 | 57202 | -0.009321 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.011682 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.024796 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.027677 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028818 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.035179 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.015080 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.013610 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.023697 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.013064 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.014952 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | 0.011953 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.011281 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | -0.011857 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.010531 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.013569 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.011854 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.013107 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.012252 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.013735 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.009799 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.012920 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.018856 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.015784 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.022965 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.010222 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.014480 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.014958 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.013528 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.015252 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.015423 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.015400 | | 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | 0.010342 | | 4 1 1 1 | 10 52 4 4 | 58 220 | 66068 | -0.009321 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.023698 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.013064 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.014953 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | 0.011953 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.013568 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.011854 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.013107 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.012251 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.013735 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.011454 | | 3 1 2 1 | 14 37 1 3 | 78 149 | 57142 | 0.010633 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.009081 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.021402 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.022441 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.023919 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.027968 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.012035 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.010181 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.018395 | | 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | 0.010032 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.011876 | | 3 1 2 1 | 24 38 1 3 | 88 150 | 57278 | 0.009005 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.009153 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.008870 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.009399 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.011454 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.016650 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.022999 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.020656 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.028918 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.010342 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.012661 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.018994 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.009081 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.021403 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.022442 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.023920 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.027969 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.012035 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.010182 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.014957 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.013527 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.015252 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.015423 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.011891 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.010206 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.013097 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.013217 | | 2 1 3 1 | 23 42 1 3 | 118 154 | 57812 | 0.009411 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.010455 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.012007 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.010393 | | 2 1 3 1 | 13 51 1 4 | 108 219 | 65992 | -0.009097 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.011454 | | 2 1 3 1 | 29 51 1 4 | 124 219 | 66008 | 0.010633 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.018396 | | 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | 0.010032 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.011876 | | 2 1 3 1 | 8 52 1 4 | 103 220 | 66113 | 0.009006 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.011682 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024797 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.027678 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028819 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.035180 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.015080 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.013611 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.011281 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | -0.011858 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.010531 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.011892 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.010206 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.013097 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.013217 | | 3 2 2 2 | 5 1 1 1 | 69 225 | 66709 | 0.009412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.195395 Printed all double excitations greater than 0.008534 ******************************************************************************* -------------------------- 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 0.3481124136 9.4726206356 2 0.3527045307 9.5975784973 3 0.4231598709 11.5147658296 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.971556041418893 @@ 4 2 -106.966963924356335 @@ 4 3 -106.896508584140520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5886 % Double Excitation Contribution (+/-): 0.3229 % / 1.0885 % ||T1||/||T2|| : 8.3578 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 | | 0.529319 | | 2 3 | 2 1 | 97 | | 0.386614 | | 3 2 | 1 1 | 65 | | 0.529318 | | 3 2 | 2 1 | 66 | | 0.386614 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.004959 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.005025 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005025 | | 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | 0.004959 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.005890 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.005547 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.006261 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.011256 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.014274 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.013993 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018237 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.007314 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.007368 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012166 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006715 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007722 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006292 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.005002 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.009133 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.008665 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.011600 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.008340 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.011208 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.011927 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.014519 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.005571 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.005669 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007631 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009360 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | -0.005117 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | 0.005111 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006109 | | 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | -0.004756 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.005433 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.007919 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.009905 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.010449 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.012907 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.005856 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008817 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.004901 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.005658 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.006867 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.008038 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.006093 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.007179 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.006856 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.008055 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.006754 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.007902 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.006867 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.008200 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | -0.005097 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.005002 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.009133 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.011600 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.011208 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.014519 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.005571 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.005669 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009360 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.005286 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | -0.004856 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.005567 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.004956 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.005825 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.005433 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008818 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.004901 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.005658 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.005786 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.006867 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.008038 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.006093 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.007179 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.006856 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.008055 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.006754 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.007902 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.006867 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.008200 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006430 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.007906 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.005104 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.008649 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.008077 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.010239 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.004754 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.005521 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006848 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.005786 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.005890 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | -0.005547 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.005117 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006109 | | 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | -0.004756 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.006261 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.011256 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.014274 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.013993 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.018237 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.007314 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.007368 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012166 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.006430 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.007906 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.008649 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.010239 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.004754 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | -0.005097 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.005286 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.004856 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.005567 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.004956 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.005825 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.006715 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.007722 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006292 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006848 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.007919 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.009905 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.010449 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.012907 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.005856 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.008665 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.008340 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.005104 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.011927 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008077 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | -0.005111 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007631 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.005521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9318 Printed all single excitations greater than 0.198584 Printed all double excitations greater than 0.004752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5106 % Double Excitation Contribution (+/-): 0.3369 % / 1.1525 % ||T1||/||T2|| : 8.1328 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 | | -0.546566 | | 2 3 | 2 1 | 97 | | -0.377162 | | 3 2 | 1 1 | 65 | | 0.546567 | | 3 2 | 2 1 | 66 | | 0.377163 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | (-) 12305 | 0.005147 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | -0.005147 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | -0.005147 | | 3 1 1 2 | 1 45 3 1 | 63 169 | (-) 32991 | -0.005147 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006081 | | 4 1 1 1 | 12 35 3 3 | 44 147 | (-) 56856 | -0.005720 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.007594 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.012422 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.015120 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.014768 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.018963 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.007621 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.007627 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012614 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.006957 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007996 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006516 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.005251 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.005133 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.009555 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.009239 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.012069 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.008878 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.011628 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.012619 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.014993 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.005724 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (+) 56984 | -0.004887 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.005837 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008020 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009631 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | -0.005256 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (+) 56990 | 0.005389 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006264 | | 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | -0.004893 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.005265 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.005803 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.009096 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.010308 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.010737 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.012806 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.005845 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008685 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.005556 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.007072 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.008288 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.006285 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.007402 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.007057 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.008305 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.006955 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008140 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007088 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008459 | | 4 1 1 1 | 2 50 2 4 | 18 218 | (-) 65776 | 0.005242 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.005251 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.009555 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.012069 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.011628 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.014993 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.005725 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.005837 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009631 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.005116 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.005401 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.005654 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.005265 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008685 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | 0.005556 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.005544 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.007072 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.008288 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.006285 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.007402 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.007057 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.008305 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.006955 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.008140 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.007088 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.008459 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006508 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.007823 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.005287 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.008626 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.008242 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.009983 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.005595 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006646 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.005545 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006081 | | 3 1 2 1 | 26 49 1 4 | 90 217 | (-) 65722 | 0.005720 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.005256 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006264 | | 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | 0.004893 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.007594 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.012422 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.015120 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.014768 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.018963 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.007621 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.007627 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012614 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.005133 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.006508 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.007823 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.008626 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.009983 | | 2 1 3 1 | 3 35 1 3 | 98 147 | (-) 56910 | -0.005242 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.005116 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.005401 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.005654 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.006957 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007996 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006516 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006646 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.005803 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.009096 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.010308 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.010737 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.012806 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.005845 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.009239 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.008878 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.005287 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.012619 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.008242 | | 4 2 1 2 | 9 26 2 1 | 25 250 | (+) 69815 | 0.005389 | | 3 2 2 2 | 9 12 1 1 | 73 236 | (+) 68099 | -0.004887 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008020 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.005595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.198505 Printed all double excitations greater than 0.004882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4902 % Double Excitation Contribution (+/-): 0.3746 % / 1.1351 % ||T1||/||T2|| : 8.0769 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 | | -0.438439 | | 2 3 | 2 1 | 97 | | 0.499782 | | 2 3 | 4 1 | 99 | | -0.211950 | | 3 2 | 1 1 | 65 | | -0.438206 | | 3 2 | 2 1 | 66 | | 0.499490 | | 3 2 | 4 1 | 68 | | -0.211835 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.005211 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.010069 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.012259 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.011602 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.015510 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.005673 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.006698 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.010183 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.005595 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | 0.006411 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.005536 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011325 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008341 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.008827 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.010046 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.009327 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.009121 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.010673 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.012350 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | -0.005385 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.006436 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.007792 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | 0.005032 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.006210 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.007527 | | 4 1 1 1 | 6 38 1 3 | 6 150 | (-) 57196 | -0.005055 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007243 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010097 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.013494 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.013103 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.017015 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.007128 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.006690 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.011467 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.006350 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.007296 | | 4 1 1 1 | 9 38 4 3 | 57 150 | (-) 57247 | -0.005819 | | 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.005227 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.006232 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.007200 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.005477 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.006304 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.005967 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.006972 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.005601 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.006541 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.006223 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.007304 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.008345 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.010051 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.009126 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.012357 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.005388 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.007796 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.006267 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.007333 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | 0.005517 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | -0.006623 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.006330 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.007465 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006402 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007542 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.006214 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.007531 | | 4 1 1 1 | 4 52 4 4 | 52 220 | (-) 66062 | -0.005058 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.011474 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.006353 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007300 | | 4 1 1 1 | 8 53 1 4 | 8 221 | (-) 66144 | -0.005822 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.006229 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.007196 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.005474 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.006301 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.005963 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.006969 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.005598 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.006538 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.006220 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.007300 | | 3 1 2 1 | 4 37 1 3 | 68 149 | (-) 57132 | 0.005576 | | 3 1 2 1 | 14 37 1 3 | 78 149 | (-) 57142 | -0.005188 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.006378 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.007998 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.009218 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.010957 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.005953 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.010550 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011013 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013467 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.005610 | | 3 1 2 1 | 16 38 1 3 | 80 150 | (-) 57270 | 0.005028 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.007146 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.008865 | | 3 1 2 1 | 22 38 1 3 | 86 150 | (-) 57276 | -0.005778 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.005035 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.005214 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.010074 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.012265 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.011608 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.015518 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.005676 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.006702 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.010189 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011331 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.006381 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.008002 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.010963 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.010557 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.013475 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.005614 | | 3 1 2 1 | 31 52 1 4 | 95 220 | (-) 66105 | 0.005031 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.006263 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.007329 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | 0.005514 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.006619 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.006327 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.007461 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006398 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007537 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.005276 | | 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | 0.005471 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.006654 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.005598 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.006415 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.005539 | | 2 1 3 1 | 19 51 1 4 | 114 219 | (-) 65998 | 0.005579 | | 2 1 3 1 | 29 51 1 4 | 124 219 | (-) 66008 | -0.005191 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.008870 | | 2 1 3 1 | 6 52 1 4 | 101 220 | (-) 66111 | -0.005781 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007246 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010104 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.013502 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.013111 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.017025 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.007132 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.006694 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.008831 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.009223 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.009332 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.005957 | | 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.005230 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.005278 | | 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | 0.005474 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.010679 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011020 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.006658 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.006439 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.007151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198485 Printed all double excitations greater than 0.004915 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 : -107.3196684550504614 Iter. 1: Coupled cluster CC3 energy : -107.3302433190388570 Iter. 2: Coupled cluster CC3 energy : -107.3297141294491297 Iter. 3: Coupled cluster CC3 energy : -107.3298156105470866 Iter. 4: Coupled cluster CC3 energy : -107.3298810262568708 Iter. 5: Coupled cluster CC3 energy : -107.3298842413613841 Iter. 6: Coupled cluster CC3 energy : -107.3298786878336273 Iter. 7: Coupled cluster CC3 energy : -107.3298791350232335 Iter. 8: Coupled cluster CC3 energy : -107.3298795238188887 Iter. 9: Coupled cluster CC3 energy : -107.3298794124317652 Iter. 10: Coupled cluster CC3 energy : -107.3298794402429479 Iter. 11: Coupled cluster CC3 energy : -107.3298794461118177 CC3 energy converged to within 0.10D-07 is -107.329879446112 Final 2-norm of the CC vector function: 4.49059390D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9482878223 Total RSTAR energy: -107.3196684551 Total CC3 energy: -107.3298794461 +--------------------------------------------+ ! 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= 0.364072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2788736028 7.5885367522 2 0.3512370552 9.5576464581 3 0.3612158645 9.8291836710 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.051005843296053 @@ 1 2 -106.978642390901427 @@ 1 3 -106.968663581634090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4433 % Double Excitation Contribution : 8.5567 % ||T1||/||T2|| : 3.2691 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 | | 0.758013 | | 1 1 | 3 4 | 171 | | -0.469935 | | 1 1 | 6 4 | 174 | | 0.204501 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.058601 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.061215 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.058601 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.061215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9228 Printed all single excitations greater than 0.191252 Printed all double excitations greater than 0.058504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5826 % Double Excitation Contribution : 7.4174 % ||T1||/||T2|| : 3.5330 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 | | 0.528976 | | 2 2 | 2 1 | 226 | | 0.367563 | | 3 3 | 1 1 | 256 | | -0.528976 | | 3 3 | 2 1 | 257 | | -0.367563 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.011456 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.013441 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.011471 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.012017 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.027281 | | 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | -0.016526 | | 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | 0.021510 | | 2 1 2 1 | 2 10 1 4 | 226 178 | 25603 | 0.013345 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.022623 | | 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | -0.014446 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.020152 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | -0.013849 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.019912 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.012262 | | 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | 0.011738 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.011456 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.013441 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.011471 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.012017 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.027281 | | 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | 0.016526 | | 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | -0.021510 | | 3 1 3 1 | 2 10 1 4 | 257 178 | 33074 | -0.013345 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.022623 | | 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | 0.014446 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020152 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | 0.013849 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.019912 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.012262 | | 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | -0.011738 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.022447 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.051835 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.048789 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.046108 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.048246 | | 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.020006 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.017193 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.028292 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.014822 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.016386 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.012427 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.025223 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.037371 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.037992 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.032929 | | 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | -0.016353 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.019673 | | 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011347 | | 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | -0.011315 | | 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | 0.018896 | | 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.014717 | | 2 2 2 2 | 4 4 1 1 | 228 228 | 26106 | -0.011041 | | 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | 0.011556 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.019651 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.033355 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.031250 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.039006 | | 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | -0.014818 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.013892 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.022180 | | 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | 0.011492 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.013162 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.019651 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.016921 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.017475 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.025033 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.015192 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.033355 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.016921 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.031250 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.017475 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.039006 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.025033 | | 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.014818 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.013892 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.022180 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.015192 | | 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | -0.011492 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.013162 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | 0.022447 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.051835 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.048789 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.046108 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.048246 | | 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.020006 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.017193 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.028292 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | -0.014822 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.016386 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.012427 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | 0.025223 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.037371 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.037992 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.032929 | | 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | 0.016353 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.019673 | | 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011347 | | 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | 0.011315 | | 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | -0.018896 | | 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.014717 | | 3 3 3 3 | 4 4 1 1 | 259 259 | 33670 | 0.011041 | | 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | -0.011556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.192440 Printed all double excitations greater than 0.010894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9205 % Double Excitation Contribution : 8.0795 % ||T1||/||T2|| : 3.3730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | -0.704376 | | 1 1 | 4 4 | 172 | | -0.305169 | | 1 1 | 7 4 | 175 | | -0.247032 | | 2 2 | 1 1 | 225 | | 0.264233 | | 3 3 | 1 1 | 256 | | 0.264233 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | 0.057248 | | 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | 0.057248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8925 Printed all single excitations greater than 0.191750 Printed all double excitations greater than 0.056849 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= 0.361216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278881 7.588735 2 0.351238 9.557674 3 0.361221 9.829322 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.968658486051822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4526 % Double Excitation Contribution : 8.5474 % ||T1||/||T2|| : 3.2710 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 | | 0.758056 | | 1 1 | 3 4 | 171 | | -0.469949 | | 1 1 | 6 4 | 174 | | 0.204500 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | -0.058552 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.061186 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | -0.058552 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.061186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9229 Printed all single excitations greater than 0.191262 Printed all double excitations greater than 0.058472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5882 % Double Excitation Contribution : 7.4118 % ||T1||/||T2|| : 3.5344 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 | | 0.529009 | | 2 2 | 2 1 | 226 | | 0.367554 | | 3 3 | 1 1 | 256 | | -0.529009 | | 3 3 | 2 1 | 257 | | -0.367554 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.011453 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.013437 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.011469 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.012009 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.027262 | | 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | -0.016515 | | 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | 0.021500 | | 2 1 2 1 | 2 10 1 4 | 226 178 | 25603 | 0.013339 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.022614 | | 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | -0.014440 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.020146 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | -0.013844 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.019908 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.012259 | | 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | 0.011736 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.011453 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.013437 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.011469 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.012009 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.027262 | | 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | 0.016515 | | 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | -0.021500 | | 3 1 3 1 | 2 10 1 4 | 257 178 | 33074 | -0.013339 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.022614 | | 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | 0.014440 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020146 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | 0.013844 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.019908 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.012259 | | 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | -0.011736 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.022430 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.051800 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.048762 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.046087 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.048231 | | 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.020001 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.017189 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.028288 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.014821 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.016386 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.012428 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.025207 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.037356 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.037976 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.032920 | | 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | -0.016348 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.019669 | | 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011346 | | 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | -0.011313 | | 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | 0.018894 | | 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.014716 | | 2 2 2 2 | 4 4 1 1 | 228 228 | 26106 | -0.011039 | | 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | 0.011556 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.019636 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.033332 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.031232 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.038991 | | 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | -0.014813 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.013888 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.022176 | | 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | 0.011490 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.013161 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.019636 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.016909 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.017465 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.025024 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.015189 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.033332 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.016909 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.031232 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.017465 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.038991 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.025024 | | 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.014813 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.013888 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.022176 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.015189 | | 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | -0.011490 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.013161 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | 0.022430 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.051800 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.048762 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.046087 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.048231 | | 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.020001 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.017189 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.028288 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | -0.014821 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.016386 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.012428 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | 0.025207 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.037356 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.037976 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.032920 | | 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | 0.016348 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.019669 | | 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011346 | | 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | 0.011313 | | 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | -0.018894 | | 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.014716 | | 3 3 3 3 | 4 4 1 1 | 259 259 | 33670 | 0.011039 | | 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | -0.011556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.192445 Printed all double excitations greater than 0.010890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9284 % Double Excitation Contribution : 8.0716 % ||T1||/||T2|| : 3.3748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | -0.704411 | | 1 1 | 4 4 | 172 | | -0.305170 | | 1 1 | 7 4 | 175 | | -0.247029 | | 2 2 | 1 1 | 225 | | 0.264247 | | 3 3 | 1 1 | 256 | | 0.264247 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | 0.057222 | | 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | 0.057222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8925 Printed all single excitations greater than 0.191759 Printed all double excitations greater than 0.056821 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= 0.351238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278895 7.589117 2 0.351236 9.557609 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.978643757818304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4851 % Double Excitation Contribution : 8.5149 % ||T1||/||T2|| : 3.2778 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 | | 0.758199 | | 1 1 | 3 4 | 171 | | -0.470026 | | 1 1 | 6 4 | 174 | | 0.204529 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.061084 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.061084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9193 Printed all single excitations greater than 0.191296 Printed all double excitations greater than 0.058361 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6074 % Double Excitation Contribution : 7.3926 % ||T1||/||T2|| : 3.5393 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 | | 0.529093 | | 2 2 | 2 1 | 226 | | 0.367561 | | 3 3 | 1 1 | 256 | | -0.529093 | | 3 3 | 2 1 | 257 | | -0.367561 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 3 | 225 120 | 25320 | -0.011446 | | 2 1 2 1 | 1 14 1 3 | 225 126 | 25326 | -0.013435 | | 2 1 2 1 | 1 24 1 3 | 225 136 | 25336 | 0.011474 | | 2 1 2 1 | 1 6 1 4 | 225 174 | 25374 | 0.011971 | | 2 1 2 1 | 1 7 1 4 | 225 175 | 25375 | -0.027182 | | 2 1 2 1 | 2 7 1 4 | 226 175 | 25600 | -0.016468 | | 2 1 2 1 | 1 10 1 4 | 225 178 | 25378 | 0.021458 | | 2 1 2 1 | 2 10 1 4 | 226 178 | 25603 | 0.013313 | | 2 1 2 1 | 1 13 1 4 | 225 181 | 25381 | -0.022580 | | 2 1 2 1 | 2 13 1 4 | 226 181 | 25606 | -0.014419 | | 2 1 2 1 | 1 16 1 4 | 225 184 | 25384 | -0.020129 | | 2 1 2 1 | 2 16 1 4 | 226 184 | 25609 | -0.013832 | | 2 1 2 1 | 1 18 1 4 | 225 186 | 25386 | 0.019898 | | 2 1 2 1 | 2 18 1 4 | 226 186 | 25611 | 0.012252 | | 2 1 2 1 | 1 22 1 4 | 225 190 | 25390 | 0.011734 | | 3 1 3 1 | 1 8 1 3 | 256 120 | 32760 | 0.011446 | | 3 1 3 1 | 1 14 1 3 | 256 126 | 32766 | 0.013435 | | 3 1 3 1 | 1 24 1 3 | 256 136 | 32776 | -0.011474 | | 3 1 3 1 | 1 6 1 4 | 256 174 | 32814 | -0.011971 | | 3 1 3 1 | 1 7 1 4 | 256 175 | 32815 | 0.027182 | | 3 1 3 1 | 2 7 1 4 | 257 175 | 33071 | 0.016468 | | 3 1 3 1 | 1 10 1 4 | 256 178 | 32818 | -0.021458 | | 3 1 3 1 | 2 10 1 4 | 257 178 | 33074 | -0.013313 | | 3 1 3 1 | 1 13 1 4 | 256 181 | 32821 | 0.022580 | | 3 1 3 1 | 2 13 1 4 | 257 181 | 33077 | 0.014419 | | 3 1 3 1 | 1 16 1 4 | 256 184 | 32824 | 0.020129 | | 3 1 3 1 | 2 16 1 4 | 257 184 | 33080 | 0.013832 | | 3 1 3 1 | 1 18 1 4 | 256 186 | 32826 | -0.019898 | | 3 1 3 1 | 2 18 1 4 | 257 186 | 33082 | -0.012252 | | 3 1 3 1 | 1 22 1 4 | 256 190 | 32830 | -0.011734 | | 2 2 2 2 | 1 1 1 1 | 225 225 | 25425 | -0.022368 | | 2 2 2 2 | 2 1 1 1 | 226 225 | 25650 | -0.051675 | | 2 2 2 2 | 3 1 1 1 | 227 225 | 25876 | -0.048667 | | 2 2 2 2 | 4 1 1 1 | 228 225 | 26103 | 0.046006 | | 2 2 2 2 | 7 1 1 1 | 231 225 | 26790 | -0.048185 | | 2 2 2 2 | 8 1 1 1 | 232 225 | 27021 | -0.019980 | | 2 2 2 2 | 9 1 1 1 | 233 225 | 27253 | -0.017184 | | 2 2 2 2 | 10 1 1 1 | 234 225 | 27486 | -0.028280 | | 2 2 2 2 | 13 1 1 1 | 237 225 | 28191 | 0.014821 | | 2 2 2 2 | 15 1 1 1 | 239 225 | 28666 | 0.016389 | | 2 2 2 2 | 17 1 1 1 | 241 225 | 29145 | 0.012435 | | 2 2 2 2 | 2 2 1 1 | 226 226 | 25651 | -0.025155 | | 2 2 2 2 | 3 2 1 1 | 227 226 | 25877 | -0.037290 | | 2 2 2 2 | 4 2 1 1 | 228 226 | 26104 | 0.037920 | | 2 2 2 2 | 7 2 1 1 | 231 226 | 26791 | -0.032889 | | 2 2 2 2 | 8 2 1 1 | 232 226 | 27022 | -0.016331 | | 2 2 2 2 | 10 2 1 1 | 234 226 | 27487 | -0.019662 | | 2 2 2 2 | 15 2 1 1 | 239 226 | 28667 | 0.011346 | | 2 2 2 2 | 3 3 1 1 | 227 227 | 25878 | -0.011302 | | 2 2 2 2 | 4 3 1 1 | 228 227 | 26105 | 0.018872 | | 2 2 2 2 | 7 3 1 1 | 231 227 | 26792 | -0.014711 | | 2 2 2 2 | 4 4 1 1 | 228 228 | 26106 | -0.011030 | | 2 2 2 2 | 7 4 1 1 | 231 228 | 26793 | 0.011550 | | 3 2 3 2 | 2 1 1 1 | 257 225 | 33121 | -0.019575 | | 3 2 3 2 | 3 1 1 1 | 258 225 | 33378 | -0.033242 | | 3 2 3 2 | 4 1 1 1 | 259 225 | 33636 | 0.031159 | | 3 2 3 2 | 7 1 1 1 | 262 225 | 34416 | -0.038938 | | 3 2 3 2 | 8 1 1 1 | 263 225 | 34678 | -0.014793 | | 3 2 3 2 | 9 1 1 1 | 264 225 | 34941 | -0.013881 | | 3 2 3 2 | 10 1 1 1 | 265 225 | 35205 | -0.022166 | | 3 2 3 2 | 13 1 1 1 | 268 225 | 36003 | 0.011489 | | 3 2 3 2 | 15 1 1 1 | 270 225 | 36540 | 0.013163 | | 3 2 3 2 | 1 2 1 1 | 256 226 | 32866 | 0.019575 | | 3 2 3 2 | 3 2 1 1 | 258 226 | 33379 | -0.016864 | | 3 2 3 2 | 4 2 1 1 | 259 226 | 33637 | 0.017428 | | 3 2 3 2 | 7 2 1 1 | 262 226 | 34417 | -0.024988 | | 3 2 3 2 | 10 2 1 1 | 265 226 | 35206 | -0.015179 | | 3 2 3 2 | 1 3 1 1 | 256 227 | 32867 | 0.033242 | | 3 2 3 2 | 2 3 1 1 | 257 227 | 33123 | 0.016864 | | 3 2 3 2 | 1 4 1 1 | 256 228 | 32868 | -0.031159 | | 3 2 3 2 | 2 4 1 1 | 257 228 | 33124 | -0.017428 | | 3 2 3 2 | 1 7 1 1 | 256 231 | 32871 | 0.038938 | | 3 2 3 2 | 2 7 1 1 | 257 231 | 33127 | 0.024988 | | 3 2 3 2 | 1 8 1 1 | 256 232 | 32872 | 0.014793 | | 3 2 3 2 | 1 9 1 1 | 256 233 | 32873 | 0.013881 | | 3 2 3 2 | 1 10 1 1 | 256 234 | 32874 | 0.022166 | | 3 2 3 2 | 2 10 1 1 | 257 234 | 33130 | 0.015179 | | 3 2 3 2 | 1 13 1 1 | 256 237 | 32877 | -0.011489 | | 3 2 3 2 | 1 15 1 1 | 256 239 | 32879 | -0.013163 | | 3 3 3 3 | 1 1 1 1 | 256 256 | 32896 | 0.022368 | | 3 3 3 3 | 2 1 1 1 | 257 256 | 33152 | 0.051675 | | 3 3 3 3 | 3 1 1 1 | 258 256 | 33409 | 0.048667 | | 3 3 3 3 | 4 1 1 1 | 259 256 | 33667 | -0.046006 | | 3 3 3 3 | 7 1 1 1 | 262 256 | 34447 | 0.048185 | | 3 3 3 3 | 8 1 1 1 | 263 256 | 34709 | 0.019980 | | 3 3 3 3 | 9 1 1 1 | 264 256 | 34972 | 0.017184 | | 3 3 3 3 | 10 1 1 1 | 265 256 | 35236 | 0.028280 | | 3 3 3 3 | 13 1 1 1 | 268 256 | 36034 | -0.014821 | | 3 3 3 3 | 15 1 1 1 | 270 256 | 36571 | -0.016389 | | 3 3 3 3 | 17 1 1 1 | 272 256 | 37112 | -0.012435 | | 3 3 3 3 | 2 2 1 1 | 257 257 | 33153 | 0.025155 | | 3 3 3 3 | 3 2 1 1 | 258 257 | 33410 | 0.037290 | | 3 3 3 3 | 4 2 1 1 | 259 257 | 33668 | -0.037920 | | 3 3 3 3 | 7 2 1 1 | 262 257 | 34448 | 0.032889 | | 3 3 3 3 | 8 2 1 1 | 263 257 | 34710 | 0.016331 | | 3 3 3 3 | 10 2 1 1 | 265 257 | 35237 | 0.019662 | | 3 3 3 3 | 15 2 1 1 | 270 257 | 36572 | -0.011346 | | 3 3 3 3 | 3 3 1 1 | 258 258 | 33411 | 0.011302 | | 3 3 3 3 | 4 3 1 1 | 259 258 | 33669 | -0.018872 | | 3 3 3 3 | 7 3 1 1 | 262 258 | 34449 | 0.014711 | | 3 3 3 3 | 4 4 1 1 | 259 259 | 33670 | 0.011030 | | 3 3 3 3 | 7 4 1 1 | 262 259 | 34450 | -0.011550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.192465 Printed all double excitations greater than 0.010876 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279027 7.592700 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279027 7.592710 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 -107.050852494789055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7042 % Double Excitation Contribution : 8.2958 % ||T1||/||T2|| : 3.3248 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 | | 0.758988 | | 1 1 | 3 4 | 171 | | -0.470495 | | 1 1 | 6 4 | 174 | | 0.204715 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.060359 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.060359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9201 Printed all single excitations greater than 0.191525 Printed all double excitations greater than 0.057605 -------------------------- 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= 0.348113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2775706480 7.5530815485 2 0.3425187154 9.3204083635 3 0.3482335687 9.4759174330 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.052308798097840 @@ 1 2 -106.987360730725641 @@ 1 3 -106.981645877401576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5968 % Double Excitation Contribution (+/-): 1.1859 % / 2.2173 % ||T1||/||T2|| : 5.3277 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 | | 0.772166 | | 1 1 | 3 4 | 171 | | -0.482486 | | 1 1 | 6 4 | 174 | | 0.211647 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007890 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.007910 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009124 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.008539 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.010450 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.010541 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.010986 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.023233 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.009420 | | 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.018854 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.021671 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.019832 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.018298 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | 0.013037 | | 1 1 1 1 | 23 1 4 4 | 191 169 | (-) 18314 | -0.007390 | | 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.007638 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.010374 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.013876 | | 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | -0.011134 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.013156 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.012428 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.010829 | | 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.008756 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.014992 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.016679 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.024341 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.027283 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.026731 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.029744 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.026280 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.029632 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.026654 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.031117 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.012017 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.013468 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | -0.008112 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014801 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.017371 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.007616 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.008982 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.009012 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.011905 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.007849 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008799 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.010183 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.014613 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.016979 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.015673 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.017827 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.016448 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.018935 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015888 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.018863 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.008287 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.009239 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.009250 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.010909 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007545 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.008778 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.007728 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.014992 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.016679 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.024341 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.027283 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.026731 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.029744 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.026280 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.029632 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.026654 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.031117 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.012017 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.013468 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | -0.008112 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014801 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.017371 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.007616 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.008982 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.009012 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.011905 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.007849 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008799 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.010183 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.014613 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.016979 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.015673 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.017827 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.016448 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.018935 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015888 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.018863 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.008287 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.009239 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.009250 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.010909 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007545 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.008778 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.007728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.196567 Printed all double excitations greater than 0.007379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7196 % Double Excitation Contribution (+/-): 0.9674 % / 1.3130 % ||T1||/||T2|| : 6.5462 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 | | 0.504432 | | 2 2 | 2 1 | 226 | | 0.390617 | | 3 3 | 1 1 | 256 | | 0.504432 | | 3 3 | 2 1 | 257 | | 0.390617 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.006264 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.012105 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.012210 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.008621 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.007698 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | 0.009349 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | -0.010005 | | 2 1 2 1 | 2 10 1 4 | 226 178 | (+) 25603 | 0.006364 | | 2 1 2 1 | 2 10 1 4 | 226 178 | (-) 25603 | -0.006815 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.009591 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.010533 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | -0.006954 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | 0.007364 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.008588 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.009473 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006639 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007169 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.008259 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.009378 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.006416 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.006264 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.012105 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.012210 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.008621 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.007698 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | 0.009349 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | -0.010005 | | 3 1 3 1 | 2 10 1 4 | 257 178 | (+) 33074 | 0.006364 | | 3 1 3 1 | 2 10 1 4 | 257 178 | (-) 33074 | -0.006815 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.009591 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.010533 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | -0.006954 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | 0.007364 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008588 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.009473 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006639 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007169 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.008259 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.009378 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.006416 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.009566 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.016953 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.016449 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.021572 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | -0.008538 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.008166 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013171 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006998 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007828 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.009279 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.009925 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.015243 | | 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | -0.006607 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.009915 | | 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | 0.006159 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.006202 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.018195 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.021085 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.008565 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.019175 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.014996 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.017546 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.014191 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017041 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.018045 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | -0.006725 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | -0.006871 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.006499 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008993 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010376 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.006193 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.021085 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.008565 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021708 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.015834 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.008111 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.016079 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.008544 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.012715 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.012571 | | 3 2 3 2 | 8 2 1 1 | 263 226 | (+) 34679 | -0.006426 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | -0.006949 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.007768 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.019175 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.014996 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.015834 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.008111 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.010374 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.008233 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.006482 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.017546 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.014191 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.016079 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.008544 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.008233 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.010031 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.017041 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.018045 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.012715 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.012571 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.006482 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | -0.006725 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | 0.006871 | | 3 2 3 2 | 2 8 1 1 | 257 232 | (+) 33128 | -0.006426 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.006499 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008993 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.010376 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006949 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007768 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.006193 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.009566 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.016953 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.016449 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.021572 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.008538 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.008166 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.013171 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006998 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007828 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.009279 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.009925 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015243 | | 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | -0.006607 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009915 | | 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | 0.006159 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.006202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9111 Printed all single excitations greater than 0.197706 Printed all double excitations greater than 0.006040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5416 % Double Excitation Contribution (+/-): 0.5972 % / 1.8612 % ||T1||/||T2|| : 6.2989 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 | | -0.528131 | | 2 2 | 2 1 | 226 | | -0.383809 | | 3 3 | 1 1 | 256 | | 0.528131 | | 3 3 | 2 1 | 257 | | 0.383809 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.006691 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.012248 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.013500 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | 0.007694 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.008526 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | -0.009594 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | 0.010677 | | 2 1 2 1 | 2 10 1 4 | 226 178 | (-) 25603 | 0.006948 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.009992 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.011240 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | 0.006632 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.007504 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008875 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010037 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.006346 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.007220 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.008542 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.009913 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.006402 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.006691 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.012248 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.013500 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.007694 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.008526 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | 0.009594 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | -0.010677 | | 3 1 3 1 | 2 10 1 4 | 257 178 | (-) 33074 | -0.006948 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.009992 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.011240 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | -0.006632 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | 0.007504 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008875 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.010037 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006346 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007220 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.008542 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.009913 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.006402 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.010536 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.018339 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.017668 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.022927 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.009056 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.008622 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.013907 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | -0.007376 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.008238 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.009671 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.010187 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.015412 | | 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | 0.006668 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009913 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.020405 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.008783 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.023470 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.014989 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.021630 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.013870 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.020077 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.017108 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.020179 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | 0.006302 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | 0.008120 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.006855 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.009320 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.011161 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.006496 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.008783 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.023470 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.023328 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.007757 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.016967 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.008067 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.017309 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.011329 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.014199 | | 3 2 3 2 | 8 2 1 1 | 263 226 | (-) 34679 | 0.007134 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006683 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.008083 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.014989 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.021630 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.007757 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.016967 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.010544 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | -0.008545 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | 0.006634 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.013870 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.020077 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.008067 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.017309 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | -0.008545 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | 0.010359 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.017108 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.020179 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.011329 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.014199 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | 0.006634 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | -0.006302 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | 0.008120 | | 3 2 3 2 | 2 8 1 1 | 257 232 | (-) 33128 | 0.007134 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.006855 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.009320 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.011161 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006683 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.008083 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.006496 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.010536 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.018339 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.017668 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.022927 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.009056 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.008622 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.013907 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.007376 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.008238 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.009671 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.010187 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015412 | | 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | -0.006668 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.197526 Printed all double excitations greater than 0.006272 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= 0.348234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277572 7.553122 2 0.342520 9.320435 3 0.348235 9.475945 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.981644869888626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5968 % Double Excitation Contribution (+/-): 1.1859 % / 2.2173 % ||T1||/||T2|| : 5.3277 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 | | 0.772166 | | 1 1 | 3 4 | 171 | | -0.482486 | | 1 1 | 6 4 | 174 | | 0.211647 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007890 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.007910 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009124 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.008539 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.010450 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.010541 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.010986 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.023233 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.009420 | | 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.018854 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.021671 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.019832 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.018298 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | 0.013037 | | 1 1 1 1 | 23 1 4 4 | 191 169 | (-) 18314 | -0.007390 | | 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.007638 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.010374 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.013876 | | 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | -0.011134 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.013156 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.012428 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.010829 | | 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.008756 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.014992 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.016679 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.024341 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.027283 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.026731 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.029744 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.026280 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.029632 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.026654 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.031117 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.012017 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.013468 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | -0.008112 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014801 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.017371 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.007616 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.008982 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.009012 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.011905 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.007849 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008799 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.010183 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.014613 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.016979 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.015673 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.017827 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.016448 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.018935 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015888 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.018863 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.008287 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.009239 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.009250 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.010909 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007545 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.008778 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.007728 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.014992 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.016679 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.024341 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.027283 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.026731 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.029744 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.026280 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.029632 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.026654 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.031117 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.012017 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.013468 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | -0.008112 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014801 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.017371 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.007616 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.008982 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.009012 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.011905 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.007849 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008799 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.010183 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.014613 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.016979 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.015673 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.017827 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.016448 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.018935 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015888 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.018863 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.008287 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.009239 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.009250 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.010909 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007545 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.008778 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.007728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.196567 Printed all double excitations greater than 0.007379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7196 % Double Excitation Contribution (+/-): 0.9674 % / 1.3130 % ||T1||/||T2|| : 6.5462 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 | | 0.504432 | | 2 2 | 2 1 | 226 | | 0.390617 | | 3 3 | 1 1 | 256 | | 0.504432 | | 3 3 | 2 1 | 257 | | 0.390617 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.006264 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.012105 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.012210 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.008621 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.007698 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | 0.009349 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | -0.010005 | | 2 1 2 1 | 2 10 1 4 | 226 178 | (+) 25603 | 0.006364 | | 2 1 2 1 | 2 10 1 4 | 226 178 | (-) 25603 | -0.006815 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.009591 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.010533 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | -0.006954 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | 0.007364 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.008588 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.009473 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006639 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007169 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.008259 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.009378 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.006416 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.006264 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.012105 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.012210 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.008621 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.007698 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | 0.009349 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | -0.010005 | | 3 1 3 1 | 2 10 1 4 | 257 178 | (+) 33074 | 0.006364 | | 3 1 3 1 | 2 10 1 4 | 257 178 | (-) 33074 | -0.006815 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.009591 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.010533 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | -0.006954 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | 0.007364 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008588 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.009473 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006639 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007169 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.008259 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.009378 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.006416 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.009566 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.016953 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.016449 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.021572 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | -0.008538 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.008166 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013171 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006998 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007828 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.009279 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.009925 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.015243 | | 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | -0.006607 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.009915 | | 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | 0.006159 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.006202 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.018195 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.021085 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.008565 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.019175 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.014996 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.017546 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.014191 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017041 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.018045 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | -0.006725 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | -0.006871 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.006499 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008993 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010376 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.006193 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.021085 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.008565 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021708 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.015834 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.008111 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.016079 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.008544 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.012715 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.012571 | | 3 2 3 2 | 8 2 1 1 | 263 226 | (+) 34679 | -0.006426 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | -0.006949 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.007768 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.019175 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.014996 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.015834 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.008111 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.010374 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.008233 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.006482 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.017546 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.014191 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.016079 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.008544 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.008233 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.010031 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.017041 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.018045 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.012715 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.012571 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.006482 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | -0.006725 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | 0.006871 | | 3 2 3 2 | 2 8 1 1 | 257 232 | (+) 33128 | -0.006426 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.006499 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008993 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.010376 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006949 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007768 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.006193 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.009566 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.016953 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.016449 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.021572 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.008538 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.008166 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.013171 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006998 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007828 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.009279 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.009925 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015243 | | 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | -0.006607 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009915 | | 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | 0.006159 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.006202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9111 Printed all single excitations greater than 0.197706 Printed all double excitations greater than 0.006040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5416 % Double Excitation Contribution (+/-): 0.5972 % / 1.8612 % ||T1||/||T2|| : 6.2989 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 | | -0.528131 | | 2 2 | 2 1 | 226 | | -0.383809 | | 3 3 | 1 1 | 256 | | 0.528131 | | 3 3 | 2 1 | 257 | | 0.383809 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | -0.006691 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | 0.012248 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | -0.013500 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | 0.007694 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | -0.008526 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | -0.009594 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | 0.010677 | | 2 1 2 1 | 2 10 1 4 | 226 178 | (-) 25603 | 0.006948 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | 0.009992 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | -0.011240 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | 0.006632 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | -0.007504 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | 0.008875 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | -0.010037 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | 0.006346 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | -0.007220 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | -0.008542 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | 0.009913 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | 0.006402 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.006691 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.012248 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.013500 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.007694 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.008526 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | 0.009594 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | -0.010677 | | 3 1 3 1 | 2 10 1 4 | 257 178 | (-) 33074 | -0.006948 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.009992 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.011240 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | -0.006632 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | 0.007504 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008875 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.010037 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006346 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007220 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.008542 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.009913 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.006402 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | 0.010536 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | 0.018339 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | -0.017668 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | 0.022927 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | 0.009056 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | 0.008622 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | 0.013907 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | -0.007376 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | -0.008238 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | 0.009671 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | -0.010187 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | 0.015412 | | 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | 0.006668 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | 0.009913 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (-) 32865 | 0.020405 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | 0.008783 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | 0.023470 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | 0.014989 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | 0.021630 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | -0.013870 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | -0.020077 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | 0.017108 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | 0.020179 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | 0.006302 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | 0.008120 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | 0.006855 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | 0.009320 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | 0.011161 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | -0.006496 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.008783 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.023470 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (-) 33122 | 0.023328 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | 0.007757 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | 0.016967 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | -0.008067 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | -0.017309 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | 0.011329 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | 0.014199 | | 3 2 3 2 | 8 2 1 1 | 263 226 | (-) 34679 | 0.007134 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | 0.006683 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | 0.008083 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.014989 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.021630 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.007757 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.016967 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (-) 33380 | 0.010544 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (-) 33638 | -0.008545 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (-) 34418 | 0.006634 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.013870 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.020077 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.008067 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.017309 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (-) 33381 | -0.008545 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (-) 33639 | 0.010359 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.017108 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.020179 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.011329 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.014199 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (-) 33384 | 0.006634 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | -0.006302 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | 0.008120 | | 3 2 3 2 | 2 8 1 1 | 257 232 | (-) 33128 | 0.007134 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.006855 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.009320 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.011161 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006683 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.008083 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.006496 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.010536 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.018339 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.017668 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.022927 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.009056 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.008622 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.013907 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.007376 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.008238 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.009671 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.010187 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015412 | | 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | -0.006668 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.197526 Printed all double excitations greater than 0.006272 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= 0.342520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277589 7.553577 2 0.342516 9.320342 Converged root to diff. 0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.987363181498608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6051 % Double Excitation Contribution (+/-): 1.1826 % / 2.2123 % ||T1||/||T2|| : 5.3344 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 | | 0.772217 | | 1 1 | 3 4 | 171 | | -0.482495 | | 1 1 | 6 4 | 174 | | 0.211654 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007884 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.007903 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009118 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.008534 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.010444 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.010537 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.010966 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.023188 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.009404 | | 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.018832 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.021647 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.019818 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.018290 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | 0.013030 | | 1 1 1 1 | 23 1 4 4 | 191 169 | (-) 18314 | -0.007387 | | 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.007634 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.010373 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.013855 | | 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | -0.011122 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.013142 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.012420 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.010825 | | 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.008752 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.014954 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.016639 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.024287 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.027225 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.026680 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.029690 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.026235 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.029586 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.026625 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.031085 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.012005 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.013456 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | -0.008106 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014794 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.017363 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.007614 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.008980 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.009011 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.011903 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.007839 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008779 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.010161 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.014584 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.016947 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.015647 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.017799 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.016422 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.018907 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015873 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.018846 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.008278 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.009231 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.009246 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.010904 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007544 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.008767 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.007722 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.014954 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.016639 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.024287 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.027225 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.026680 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.029690 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.026235 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.029586 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.026625 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.031085 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.012005 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.013456 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | -0.008106 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014794 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.017363 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.007614 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.008980 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.009011 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.011903 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.007839 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008779 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.010161 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.014584 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.016947 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.015647 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.017799 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.016422 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.018907 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015873 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.018846 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.008278 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.009231 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.009246 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.010904 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007544 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.008767 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.007722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.196576 Printed all double excitations greater than 0.007370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7232 % Double Excitation Contribution (+/-): 0.9654 % / 1.3113 % ||T1||/||T2|| : 6.5515 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 | | 0.504457 | | 2 2 | 2 1 | 226 | | 0.390617 | | 3 3 | 1 1 | 256 | | 0.504457 | | 3 3 | 2 1 | 257 | | 0.390617 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 14 1 3 | 225 126 | (-) 25326 | 0.006262 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (+) 25375 | -0.012085 | | 2 1 2 1 | 1 7 1 4 | 225 175 | (-) 25375 | 0.012191 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (+) 25600 | -0.008610 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.007688 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (+) 25378 | 0.009337 | | 2 1 2 1 | 1 10 1 4 | 225 178 | (-) 25378 | -0.009994 | | 2 1 2 1 | 2 10 1 4 | 226 178 | (+) 25603 | 0.006357 | | 2 1 2 1 | 2 10 1 4 | 226 178 | (-) 25603 | -0.006810 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (+) 25381 | -0.009581 | | 2 1 2 1 | 1 13 1 4 | 225 181 | (-) 25381 | 0.010523 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (+) 25606 | -0.006949 | | 2 1 2 1 | 2 13 1 4 | 226 181 | (-) 25606 | 0.007358 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (+) 25384 | -0.008582 | | 2 1 2 1 | 1 16 1 4 | 225 184 | (-) 25384 | 0.009467 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (+) 25609 | -0.006635 | | 2 1 2 1 | 2 16 1 4 | 226 184 | (-) 25609 | 0.007166 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (+) 25386 | 0.008254 | | 2 1 2 1 | 1 18 1 4 | 225 186 | (-) 25386 | -0.009375 | | 2 1 2 1 | 2 18 1 4 | 226 186 | (-) 25611 | -0.006415 | | 3 1 3 1 | 1 14 1 3 | 256 126 | (-) 32766 | 0.006262 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (+) 32815 | -0.012085 | | 3 1 3 1 | 1 7 1 4 | 256 175 | (-) 32815 | 0.012191 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (+) 33071 | -0.008610 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.007688 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (+) 32818 | 0.009337 | | 3 1 3 1 | 1 10 1 4 | 256 178 | (-) 32818 | -0.009994 | | 3 1 3 1 | 2 10 1 4 | 257 178 | (+) 33074 | 0.006357 | | 3 1 3 1 | 2 10 1 4 | 257 178 | (-) 33074 | -0.006810 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (+) 32821 | -0.009581 | | 3 1 3 1 | 1 13 1 4 | 256 181 | (-) 32821 | 0.010523 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (+) 33077 | -0.006949 | | 3 1 3 1 | 2 13 1 4 | 257 181 | (-) 33077 | 0.007358 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (+) 32824 | -0.008582 | | 3 1 3 1 | 1 16 1 4 | 256 184 | (-) 32824 | 0.009467 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (+) 33080 | -0.006635 | | 3 1 3 1 | 2 16 1 4 | 257 184 | (-) 33080 | 0.007166 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (+) 32826 | 0.008254 | | 3 1 3 1 | 1 18 1 4 | 256 186 | (-) 32826 | -0.009375 | | 3 1 3 1 | 2 18 1 4 | 257 186 | (-) 33082 | -0.006415 | | 2 2 2 2 | 2 1 1 1 | 226 225 | (-) 25650 | -0.009552 | | 2 2 2 2 | 3 1 1 1 | 227 225 | (-) 25876 | -0.016930 | | 2 2 2 2 | 4 1 1 1 | 228 225 | (-) 26103 | 0.016433 | | 2 2 2 2 | 7 1 1 1 | 231 225 | (-) 26790 | -0.021559 | | 2 2 2 2 | 8 1 1 1 | 232 225 | (-) 27021 | -0.008534 | | 2 2 2 2 | 9 1 1 1 | 233 225 | (-) 27253 | -0.008163 | | 2 2 2 2 | 10 1 1 1 | 234 225 | (-) 27486 | -0.013167 | | 2 2 2 2 | 13 1 1 1 | 237 225 | (-) 28191 | 0.006997 | | 2 2 2 2 | 15 1 1 1 | 239 225 | (-) 28666 | 0.007828 | | 2 2 2 2 | 3 2 1 1 | 227 226 | (-) 25877 | -0.009268 | | 2 2 2 2 | 4 2 1 1 | 228 226 | (-) 26104 | 0.009917 | | 2 2 2 2 | 7 2 1 1 | 231 226 | (-) 26791 | -0.015235 | | 2 2 2 2 | 8 2 1 1 | 232 226 | (-) 27022 | -0.006603 | | 2 2 2 2 | 10 2 1 1 | 234 226 | (-) 27487 | -0.009913 | | 2 2 2 2 | 15 2 1 1 | 239 226 | (-) 28667 | 0.006159 | | 2 2 2 2 | 7 3 1 1 | 231 227 | (-) 26792 | -0.006199 | | 3 2 3 2 | 1 1 1 1 | 256 225 | (+) 32865 | -0.018160 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (+) 33121 | -0.021051 | | 3 2 3 2 | 2 1 1 1 | 257 225 | (-) 33121 | -0.008551 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (+) 33378 | -0.019148 | | 3 2 3 2 | 3 1 1 1 | 258 225 | (-) 33378 | -0.014973 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (+) 33636 | 0.017526 | | 3 2 3 2 | 4 1 1 1 | 259 225 | (-) 33636 | 0.014175 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (+) 34416 | -0.017028 | | 3 2 3 2 | 7 1 1 1 | 262 225 | (-) 34416 | -0.018031 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (+) 34678 | -0.006721 | | 3 2 3 2 | 8 1 1 1 | 263 225 | (-) 34678 | -0.006868 | | 3 2 3 2 | 9 1 1 1 | 264 225 | (-) 34941 | -0.006496 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (+) 35205 | -0.008990 | | 3 2 3 2 | 10 1 1 1 | 265 225 | (-) 35205 | -0.010374 | | 3 2 3 2 | 15 1 1 1 | 270 225 | (-) 36540 | 0.006193 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (+) 32866 | -0.021051 | | 3 2 3 2 | 1 2 1 1 | 256 226 | (-) 32866 | 0.008551 | | 3 2 3 2 | 2 2 1 1 | 257 226 | (+) 33122 | -0.021678 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (+) 33379 | -0.015817 | | 3 2 3 2 | 3 2 1 1 | 258 226 | (-) 33379 | -0.008100 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (+) 33637 | 0.016063 | | 3 2 3 2 | 4 2 1 1 | 259 226 | (-) 33637 | 0.008536 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (+) 34417 | -0.012706 | | 3 2 3 2 | 7 2 1 1 | 262 226 | (-) 34417 | -0.012563 | | 3 2 3 2 | 8 2 1 1 | 263 226 | (+) 34679 | -0.006423 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (+) 35206 | -0.006947 | | 3 2 3 2 | 10 2 1 1 | 265 226 | (-) 35206 | -0.007767 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (+) 32867 | -0.019148 | | 3 2 3 2 | 1 3 1 1 | 256 227 | (-) 32867 | 0.014973 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (+) 33123 | -0.015817 | | 3 2 3 2 | 2 3 1 1 | 257 227 | (-) 33123 | 0.008100 | | 3 2 3 2 | 3 3 1 1 | 258 227 | (+) 33380 | -0.010366 | | 3 2 3 2 | 4 3 1 1 | 259 227 | (+) 33638 | 0.008227 | | 3 2 3 2 | 7 3 1 1 | 262 227 | (+) 34418 | -0.006479 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (+) 32868 | 0.017526 | | 3 2 3 2 | 1 4 1 1 | 256 228 | (-) 32868 | -0.014175 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (+) 33124 | 0.016063 | | 3 2 3 2 | 2 4 1 1 | 257 228 | (-) 33124 | -0.008536 | | 3 2 3 2 | 3 4 1 1 | 258 228 | (+) 33381 | 0.008227 | | 3 2 3 2 | 4 4 1 1 | 259 228 | (+) 33639 | -0.010023 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (+) 32871 | -0.017028 | | 3 2 3 2 | 1 7 1 1 | 256 231 | (-) 32871 | 0.018031 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (+) 33127 | -0.012706 | | 3 2 3 2 | 2 7 1 1 | 257 231 | (-) 33127 | 0.012563 | | 3 2 3 2 | 3 7 1 1 | 258 231 | (+) 33384 | -0.006479 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (+) 32872 | -0.006721 | | 3 2 3 2 | 1 8 1 1 | 256 232 | (-) 32872 | 0.006868 | | 3 2 3 2 | 2 8 1 1 | 257 232 | (+) 33128 | -0.006423 | | 3 2 3 2 | 1 9 1 1 | 256 233 | (-) 32873 | 0.006496 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (+) 32874 | -0.008990 | | 3 2 3 2 | 1 10 1 1 | 256 234 | (-) 32874 | 0.010374 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (+) 33130 | -0.006947 | | 3 2 3 2 | 2 10 1 1 | 257 234 | (-) 33130 | 0.007767 | | 3 2 3 2 | 1 15 1 1 | 256 239 | (-) 32879 | -0.006193 | | 3 3 3 3 | 2 1 1 1 | 257 256 | (-) 33152 | -0.009552 | | 3 3 3 3 | 3 1 1 1 | 258 256 | (-) 33409 | -0.016930 | | 3 3 3 3 | 4 1 1 1 | 259 256 | (-) 33667 | 0.016433 | | 3 3 3 3 | 7 1 1 1 | 262 256 | (-) 34447 | -0.021559 | | 3 3 3 3 | 8 1 1 1 | 263 256 | (-) 34709 | -0.008534 | | 3 3 3 3 | 9 1 1 1 | 264 256 | (-) 34972 | -0.008163 | | 3 3 3 3 | 10 1 1 1 | 265 256 | (-) 35236 | -0.013167 | | 3 3 3 3 | 13 1 1 1 | 268 256 | (-) 36034 | 0.006997 | | 3 3 3 3 | 15 1 1 1 | 270 256 | (-) 36571 | 0.007828 | | 3 3 3 3 | 3 2 1 1 | 258 257 | (-) 33410 | -0.009268 | | 3 3 3 3 | 4 2 1 1 | 259 257 | (-) 33668 | 0.009917 | | 3 3 3 3 | 7 2 1 1 | 262 257 | (-) 34448 | -0.015235 | | 3 3 3 3 | 8 2 1 1 | 263 257 | (-) 34710 | -0.006603 | | 3 3 3 3 | 10 2 1 1 | 265 257 | (-) 35237 | -0.009913 | | 3 3 3 3 | 15 2 1 1 | 270 257 | (-) 36572 | 0.006159 | | 3 3 3 3 | 7 3 1 1 | 262 258 | (-) 34449 | -0.006199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9111 Printed all single excitations greater than 0.197710 Printed all double excitations greater than 0.006036 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277689 7.556307 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277690 7.556338 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.052189120249935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6998 % Double Excitation Contribution (+/-): 1.1416 % / 2.1585 % ||T1||/||T2|| : 5.4131 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 | | 0.772504 | | 1 1 | 3 4 | 171 | | -0.482689 | | 1 1 | 6 4 | 174 | | 0.211734 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | 0.007860 | | 1 1 1 1 | 1 7 4 3 | 169 119 | (-) 14315 | 0.007851 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | 0.009069 | | 1 1 1 1 | 1 13 4 3 | 169 125 | (-) 14321 | 0.008509 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | 0.010420 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | -0.010550 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | 0.010745 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.022756 | | 1 1 1 1 | 8 1 4 4 | 176 169 | (-) 15569 | 0.009266 | | 1 1 1 1 | 10 1 4 4 | 178 169 | (-) 15922 | 0.018596 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | -0.021434 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.019704 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.018222 | | 1 1 1 1 | 22 1 4 4 | 190 169 | (-) 18124 | 0.012999 | | 1 1 1 1 | 23 1 4 4 | 191 169 | (-) 18314 | -0.007371 | | 1 1 1 1 | 25 1 4 4 | 193 169 | (-) 18697 | -0.007627 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | -0.010402 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.013600 | | 1 1 1 1 | 10 3 4 4 | 178 171 | (-) 15924 | -0.010988 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.013017 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.012351 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.010787 | | 1 1 1 1 | 22 3 4 4 | 190 171 | (-) 18126 | -0.008729 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.014457 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.016173 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.023585 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.026567 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | -0.026038 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | -0.029074 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.025675 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.029056 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.026280 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.030745 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.011841 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.013302 | | 2 1 2 1 | 9 1 1 4 | 233 169 | (-) 27197 | -0.008084 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.014714 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.017288 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | 0.007597 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | 0.008965 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.009009 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.011898 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.007769 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.008489 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.009889 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.014174 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.016564 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.015275 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.017442 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.016092 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.018599 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.015672 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.018648 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.008177 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.009136 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.009197 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.010857 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.007539 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.008649 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.007647 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.014457 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.016173 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.023585 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.026567 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | -0.026038 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | -0.029074 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.025675 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.029056 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.026280 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.030745 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.011841 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.013302 | | 3 1 3 1 | 9 1 1 4 | 264 169 | (-) 34885 | -0.008084 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.014714 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.017288 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | 0.007597 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | 0.008965 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.009009 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.011898 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.007769 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.008489 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.009889 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.014174 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.016564 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.015275 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.017442 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.016092 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.018599 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.015672 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.018648 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.008177 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.009136 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.009197 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.010857 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.007539 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.008649 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.007647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.196672 Printed all double excitations greater than 0.007267 ******************************************************************************* -------------------------- 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= 0.367355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2843824863 7.7384410967 2 0.3480429981 9.4707317433 3 0.3664542903 9.9717284896 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.045496959835205 @@ 2 2 -106.981836447996670 @@ 2 3 -106.963425155779845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8432 % Double Excitation Contribution : 8.1568 % ||T1||/||T2|| : 3.3555 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 | | 0.763277 | | 1 2 | 3 1 | 127 | | -0.464367 | | 1 2 | 6 1 | 130 | | 0.198660 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.063408 | | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.063839 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.068695 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.057392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9240 Printed all single excitations greater than 0.191670 Printed all double excitations greater than 0.057120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9424 % Double Excitation Contribution : 8.0576 % ||T1||/||T2|| : 3.3780 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 | | 0.743227 | | 2 1 | 2 4 | 95 | | 0.519980 | | 2 1 | 3 4 | 96 | | 0.215124 | | 2 1 | 4 4 | 97 | | -0.203605 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.056866 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.059688 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.057834 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.060519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.191773 Printed all double excitations greater than 0.056772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3243 % Double Excitation Contribution : 7.6757 % ||T1||/||T2|| : 3.4682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 126 | | 0.797714 | | 1 2 | 4 1 | 128 | | 0.360088 | | 1 2 | 7 1 | 131 | | 0.256252 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | -0.067130 | | 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | 0.059058 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.072332 | | 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | -0.058320 | | 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.060469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9230 Printed all single excitations greater than 0.192171 Printed all double excitations greater than 0.055410 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= 0.366454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284381 7.738401 2 0.348041 9.470680 3 0.366452 9.971676 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.963427094083144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8432 % Double Excitation Contribution : 8.1568 % ||T1||/||T2|| : 3.3555 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 | | 0.763277 | | 1 2 | 3 1 | 127 | | -0.464367 | | 1 2 | 6 1 | 130 | | 0.198660 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.063408 | | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.063839 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.068695 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.057392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9240 Printed all single excitations greater than 0.191670 Printed all double excitations greater than 0.057120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9424 % Double Excitation Contribution : 8.0576 % ||T1||/||T2|| : 3.3780 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 | | 0.743227 | | 2 1 | 2 4 | 95 | | 0.519980 | | 2 1 | 3 4 | 96 | | 0.215124 | | 2 1 | 4 4 | 97 | | -0.203605 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.056866 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.059688 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.057834 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.060519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.191773 Printed all double excitations greater than 0.056772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3243 % Double Excitation Contribution : 7.6757 % ||T1||/||T2|| : 3.4682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 126 | | 0.797715 | | 1 2 | 4 1 | 128 | | 0.360089 | | 1 2 | 7 1 | 131 | | 0.256252 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 16 4 4 | 109 184 | 35977 | -0.067130 | | 2 1 1 1 | 17 16 4 4 | 110 184 | 35978 | 0.059058 | | 2 1 1 1 | 20 16 4 4 | 113 184 | 35981 | -0.072332 | | 1 1 2 1 | 16 16 1 4 | 140 184 | 36008 | -0.058320 | | 1 1 2 1 | 20 16 1 4 | 144 184 | 36012 | -0.060469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9230 Printed all single excitations greater than 0.192171 Printed all double excitations greater than 0.055410 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= 0.348041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284391 7.738667 2 0.348062 9.471260 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 -106.981817038644081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8928 % Double Excitation Contribution : 8.1072 % ||T1||/||T2|| : 3.3667 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 | | 0.763500 | | 1 2 | 3 1 | 127 | | -0.464490 | | 1 2 | 6 1 | 130 | | 0.198694 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.063126 | | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.063605 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.068543 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.057228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9242 Printed all single excitations greater than 0.191721 Printed all double excitations greater than 0.056946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9939 % Double Excitation Contribution : 8.0061 % ||T1||/||T2|| : 3.3898 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 | | 0.743502 | | 2 1 | 2 4 | 95 | | 0.520081 | | 2 1 | 3 4 | 96 | | 0.215166 | | 2 1 | 4 4 | 97 | | -0.203579 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.059511 | | 1 1 2 1 | 45 25 1 3 | 169 137 | 26825 | -0.057509 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.060343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.191827 Printed all double excitations greater than 0.056590 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.284391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284418 7.739406 Converged root to diff. -0.000027 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.045461500107692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0455 % Double Excitation Contribution : 7.9545 % ||T1||/||T2|| : 3.4017 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 | | 0.764191 | | 1 2 | 3 1 | 127 | | -0.464828 | | 1 2 | 6 1 | 130 | | 0.198788 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 15 1 4 | 19 183 | 35691 | -0.062265 | | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.062883 | | 2 1 1 1 | 23 15 1 4 | 23 183 | 35695 | -0.068074 | | 2 1 1 1 | 23 15 2 4 | 54 183 | 35726 | -0.056703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9248 Printed all single excitations greater than 0.191881 Printed all double excitations greater than 0.056407 ******************************************************************************* -------------------------- 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= 0.364303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2823319261 7.6826425154 2 0.3462691912 9.4224640012 3 0.3638485510 9.9008227154 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.047547520028743 @@ 2 2 -106.983610254935684 @@ 2 3 -106.966030895116049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1614 % Double Excitation Contribution (+/-): 0.8018 % / 2.0368 % ||T1||/||T2|| : 5.8505 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 | | 0.773294 | | 1 2 | 2 1 | 126 | | 0.209197 | | 1 2 | 3 1 | 127 | | -0.475582 | | 1 2 | 6 1 | 130 | | 0.204912 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.034214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.197141 Printed all double excitations greater than 0.033696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0033 % Double Excitation Contribution (+/-): 0.9643 % / 2.0324 % ||T1||/||T2|| : 5.6895 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 | | 0.749961 | | 2 1 | 2 4 | 95 | | 0.540511 | | 2 1 | 3 4 | 96 | | 0.230129 | | 2 1 | 4 4 | 97 | | -0.221506 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007845 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008684 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.008529 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.007520 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.009839 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.010251 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.010641 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.023022 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.008373 | | 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.018643 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.021144 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.014628 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.015553 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.023287 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.025034 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.026259 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.028626 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.024234 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.026691 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026147 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030076 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.010050 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.011351 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.008182 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.008880 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.014036 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016392 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.007163 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.008434 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008488 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011226 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.015081 | | 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.012294 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.014332 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013347 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.012209 | | 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008933 | | 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007197 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.008955 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016492 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.012050 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.018541 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.012156 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.019226 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.017296 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.020442 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.007398 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.009212 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.010135 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011714 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.008208 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.009782 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.010553 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.016111 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.017472 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.017187 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.019034 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.017605 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.019375 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.017518 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.020391 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.008268 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.009114 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009946 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011611 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.008099 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007340 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007615 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.018785 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.018388 | | 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.011582 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.009440 | | 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.007038 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.014741 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.013554 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.024502 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.023026 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.028449 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.021192 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.026573 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.026048 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.030213 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.009615 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.011344 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.008153 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.008840 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.014158 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.016463 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | 0.007279 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.008477 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.007053 | | 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007170 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.008092 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.008711 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.011317 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.007304 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.008059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196981 Printed all double excitations greater than 0.006924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2889 % Double Excitation Contribution (+/-): 0.7643 % / 1.9467 % ||T1||/||T2|| : 5.9905 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 | | -0.219264 | | 1 2 | 2 1 | 126 | | 0.792137 | | 1 2 | 4 1 | 128 | | 0.383387 | | 1 2 | 7 1 | 131 | | 0.282529 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.035116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.197270 Printed all double excitations greater than 0.032931 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= 0.363849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282327 7.682519 2 0.346264 9.422333 3 0.363844 9.900707 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.966035165601866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1614 % Double Excitation Contribution (+/-): 0.8018 % / 2.0368 % ||T1||/||T2|| : 5.8505 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 | | 0.773294 | | 1 2 | 2 1 | 126 | | 0.209195 | | 1 2 | 3 1 | 127 | | -0.475582 | | 1 2 | 6 1 | 130 | | 0.204913 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.034214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.197141 Printed all double excitations greater than 0.033696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0033 % Double Excitation Contribution (+/-): 0.9643 % / 2.0324 % ||T1||/||T2|| : 5.6895 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 | | 0.749961 | | 2 1 | 2 4 | 95 | | 0.540511 | | 2 1 | 3 4 | 96 | | 0.230129 | | 2 1 | 4 4 | 97 | | -0.221506 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007845 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008684 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.008529 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.007520 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.009839 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.010251 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.010641 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.023022 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.008373 | | 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.018643 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.021144 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.014628 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.015553 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.023287 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.025034 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.026259 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.028626 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.024234 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.026691 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026147 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030076 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.010050 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.011351 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.008182 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.008880 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.014036 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016392 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.007163 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.008434 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008488 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011226 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.015081 | | 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.012294 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.014332 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013347 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.012209 | | 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008933 | | 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007197 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.008955 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016492 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.012050 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.018541 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.012156 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.019226 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.017296 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.020442 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.007398 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.009212 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.010135 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011714 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.008208 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.009782 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.010553 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.016111 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.017472 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.017187 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.019034 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.017605 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.019375 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.017518 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.020391 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.008268 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.009114 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009946 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011611 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.008099 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007340 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007615 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.018785 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.018388 | | 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.011582 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.009440 | | 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.007038 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.014741 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.013554 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.024502 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.023026 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.028449 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.021192 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.026573 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.026048 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.030213 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.009615 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.011344 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.008153 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.008840 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.014158 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.016463 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | 0.007279 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.008477 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.007053 | | 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007170 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.008092 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.008711 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.011317 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.007304 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.008059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196981 Printed all double excitations greater than 0.006924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2889 % Double Excitation Contribution (+/-): 0.7643 % / 1.9467 % ||T1||/||T2|| : 5.9905 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 | | -0.219261 | | 1 2 | 2 1 | 126 | | 0.792137 | | 1 2 | 4 1 | 128 | | 0.383387 | | 1 2 | 7 1 | 131 | | 0.282529 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | 0.035116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.197270 Printed all double excitations greater than 0.032931 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= 0.346264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282330 7.682596 2 0.346281 9.422798 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.983597981033256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1799 % Double Excitation Contribution (+/-): 0.7955 % / 2.0246 % ||T1||/||T2|| : 5.8702 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 | | 0.773378 | | 1 2 | 2 1 | 126 | | 0.209224 | | 1 2 | 3 1 | 127 | | -0.475627 | | 1 2 | 6 1 | 130 | | 0.204914 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.034139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.197160 Printed all double excitations greater than 0.033586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0239 % Double Excitation Contribution (+/-): 0.9566 % / 2.0195 % ||T1||/||T2|| : 5.7097 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 | | 0.750081 | | 2 1 | 2 4 | 95 | | 0.540553 | | 2 1 | 3 4 | 96 | | 0.230152 | | 2 1 | 4 4 | 97 | | -0.221449 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007831 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008672 | | 2 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.008522 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.007514 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.009833 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.010255 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.010582 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.022906 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.008337 | | 2 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.018579 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.021088 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.014502 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.015434 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.023112 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024866 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.026091 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.028464 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.024099 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.026559 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026059 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.029988 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.010017 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.011318 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.008171 | | 2 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.008870 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.014020 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016375 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.007161 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.008432 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008491 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011227 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.015012 | | 2 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.012256 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.014298 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013327 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.012197 | | 2 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008926 | | 2 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007199 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.008883 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.016395 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.011979 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.018449 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.012100 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.019148 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.017242 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.020389 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.007376 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.009186 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.010122 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011701 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.008206 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.009709 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.010484 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.016008 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.017374 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.017090 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.018941 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.017521 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.019295 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.017464 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.020338 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.008243 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.009090 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009934 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011600 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.008098 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007321 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007594 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.018754 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.018369 | | 1 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.011575 | | 1 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.009446 | | 1 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.007045 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.014619 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | -0.013452 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | 0.024335 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | -0.022877 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | 0.028290 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.021076 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.026441 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.025960 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.030125 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | -0.009583 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | 0.011309 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (+) 26831 | -0.008142 | | 1 1 2 1 | 51 25 1 3 | 175 137 | (-) 26831 | 0.008830 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | -0.014141 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | 0.016446 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | 0.007277 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | -0.008474 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.007049 | | 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | -0.007171 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | 0.008080 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.008713 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.011316 | | 4 1 3 1 | 4 28 1 3 | 184 140 | (-) 27428 | 0.007282 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | 0.008045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197001 Printed all double excitations greater than 0.006901 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.282330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282318 7.682266 Converged root to diff. 0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.047561339189187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2415 % Double Excitation Contribution (+/-): 0.7741 % / 1.9844 % ||T1||/||T2|| : 5.9373 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 | | 0.773625 | | 1 2 | 2 1 | 126 | | 0.209336 | | 1 2 | 3 1 | 127 | | -0.475735 | | 1 2 | 6 1 | 130 | | 0.204937 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.033884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.197222 Printed all double excitations greater than 0.033217 ******************************************************************************* -------------------------- 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= 0.367355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2843824863 7.7384410967 2 0.3480429981 9.4707317433 3 0.3664542903 9.9717284896 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.045496959835177 @@ 3 2 -106.981836447996670 @@ 3 3 -106.963425155779831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8432 % Double Excitation Contribution : 8.1568 % ||T1||/||T2|| : 3.3555 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 | | 0.763277 | | 1 3 | 3 1 | 143 | | -0.464367 | | 1 3 | 6 1 | 146 | | 0.198660 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.057392 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.063408 | | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.063839 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.068695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9240 Printed all single excitations greater than 0.191670 Printed all double excitations greater than 0.057120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9424 % Double Excitation Contribution : 8.0576 % ||T1||/||T2|| : 3.3780 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 | | 0.743227 | | 3 1 | 2 4 | 95 | | 0.519980 | | 3 1 | 3 4 | 96 | | 0.215124 | | 3 1 | 4 4 | 97 | | -0.203605 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.057834 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.060519 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.056866 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.059688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.191773 Printed all double excitations greater than 0.056772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3243 % Double Excitation Contribution : 7.6757 % ||T1||/||T2|| : 3.4682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 142 | | 0.797714 | | 1 3 | 4 1 | 144 | | 0.360088 | | 1 3 | 7 1 | 147 | | 0.256252 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | -0.067130 | | 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | 0.059058 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.072332 | | 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | -0.058320 | | 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.060469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9230 Printed all single excitations greater than 0.192171 Printed all double excitations greater than 0.055410 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= 0.366454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284381 7.738401 2 0.348041 9.470680 3 0.366452 9.971676 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.963427094083130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8432 % Double Excitation Contribution : 8.1568 % ||T1||/||T2|| : 3.3555 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 | | 0.763277 | | 1 3 | 3 1 | 143 | | -0.464367 | | 1 3 | 6 1 | 146 | | 0.198660 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.057392 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.063408 | | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.063839 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.068695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9240 Printed all single excitations greater than 0.191670 Printed all double excitations greater than 0.057120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9424 % Double Excitation Contribution : 8.0576 % ||T1||/||T2|| : 3.3780 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 | | 0.743227 | | 3 1 | 2 4 | 95 | | 0.519980 | | 3 1 | 3 4 | 96 | | 0.215124 | | 3 1 | 4 4 | 97 | | -0.203605 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.057834 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.060519 | | 1 1 3 1 | 29 25 1 3 | 169 137 | 26825 | -0.056866 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.059688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.191773 Printed all double excitations greater than 0.056772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3243 % Double Excitation Contribution : 7.6757 % ||T1||/||T2|| : 3.4682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 142 | | 0.797715 | | 1 3 | 4 1 | 144 | | 0.360089 | | 1 3 | 7 1 | 147 | | 0.256252 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 40 1 4 | 12 208 | 40584 | -0.067130 | | 3 1 1 1 | 13 40 1 4 | 13 208 | 40585 | 0.059058 | | 3 1 1 1 | 16 40 1 4 | 16 208 | 40588 | -0.072332 | | 1 1 3 1 | 37 39 1 4 | 177 207 | 40553 | -0.058320 | | 1 1 3 1 | 41 39 1 4 | 181 207 | 40557 | -0.060469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9230 Printed all single excitations greater than 0.192171 Printed all double excitations greater than 0.055410 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= 0.348041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284391 7.738667 2 0.348062 9.471260 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 -106.981817038644081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8928 % Double Excitation Contribution : 8.1072 % ||T1||/||T2|| : 3.3667 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 | | 0.763500 | | 1 3 | 3 1 | 143 | | -0.464490 | | 1 3 | 6 1 | 146 | | 0.198694 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.057228 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.063126 | | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.063605 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.068543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9242 Printed all single excitations greater than 0.191721 Printed all double excitations greater than 0.056946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9939 % Double Excitation Contribution : 8.0061 % ||T1||/||T2|| : 3.3898 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 | | 0.743502 | | 3 1 | 2 4 | 95 | | 0.520081 | | 3 1 | 3 4 | 96 | | 0.215166 | | 3 1 | 4 4 | 97 | | -0.203579 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 26 1 3 | 4 138 | 26856 | -0.057509 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.060343 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.059511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.191827 Printed all double excitations greater than 0.056590 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.284391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284418 7.739406 Converged root to diff. -0.000027 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.045461500107663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0455 % Double Excitation Contribution : 7.9545 % ||T1||/||T2|| : 3.4017 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 | | 0.764191 | | 1 3 | 3 1 | 143 | | -0.464828 | | 1 3 | 6 1 | 146 | | 0.198788 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 38 3 4 | 91 206 | 40271 | -0.056703 | | 3 1 1 1 | 25 38 4 4 | 118 206 | 40298 | -0.062265 | | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.062883 | | 3 1 1 1 | 29 38 4 4 | 122 206 | 40302 | -0.068074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9248 Printed all single excitations greater than 0.191881 Printed all double excitations greater than 0.056407 ******************************************************************************* -------------------------- 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= 0.364303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2823319261 7.6826425154 2 0.3462691912 9.4224640012 3 0.3638485510 9.9008227154 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.047547520028729 @@ 3 2 -106.983610254935684 @@ 3 3 -106.966030895116020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1614 % Double Excitation Contribution (+/-): 0.8018 % / 2.0368 % ||T1||/||T2|| : 5.8505 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 | | 0.773294 | | 1 3 | 2 1 | 142 | | 0.209197 | | 1 3 | 3 1 | 143 | | -0.475582 | | 1 3 | 6 1 | 146 | | 0.204912 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.034214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.197141 Printed all double excitations greater than 0.033696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0033 % Double Excitation Contribution (+/-): 0.9643 % / 2.0324 % ||T1||/||T2|| : 5.6895 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 | | 0.749961 | | 3 1 | 2 4 | 95 | | 0.540511 | | 3 1 | 3 4 | 96 | | 0.230129 | | 3 1 | 4 4 | 97 | | -0.221506 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007845 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008684 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.008529 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.007520 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.009839 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.010251 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.010641 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.023022 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.008373 | | 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.018643 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.021144 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.014741 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.013554 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024502 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.023026 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.028449 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.021192 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.026573 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026048 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030213 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.009615 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.011344 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.008153 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.008840 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.014158 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016463 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.007279 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.008477 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008711 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011317 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.015081 | | 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.012294 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.014332 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013347 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.012209 | | 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008933 | | 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007197 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.010553 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.017472 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.019034 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.019375 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.020391 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.009114 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011611 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.008099 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.008955 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016492 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.012050 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.018541 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.012156 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.019226 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.017296 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.020442 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.007398 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.009212 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.010135 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011714 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.008208 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007615 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007340 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.018785 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.018388 | | 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.011582 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.009440 | | 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.007038 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.015553 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.025034 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.028626 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.026691 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.030076 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.011351 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.008880 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.016392 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.008434 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.011226 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.007053 | | 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007170 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.007304 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.008059 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.008092 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.014628 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.023287 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.026259 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.024234 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.026147 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.010050 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.008182 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.014036 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | -0.007163 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.008488 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.009782 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.016111 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.017187 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.017605 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.017518 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.008268 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.009946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196981 Printed all double excitations greater than 0.006924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2889 % Double Excitation Contribution (+/-): 0.7643 % / 1.9467 % ||T1||/||T2|| : 5.9905 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 | | -0.219264 | | 1 3 | 2 1 | 142 | | 0.792137 | | 1 3 | 4 1 | 144 | | 0.383387 | | 1 3 | 7 1 | 147 | | 0.282529 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.035116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.197270 Printed all double excitations greater than 0.032931 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= 0.363849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282327 7.682519 2 0.346264 9.422333 3 0.363844 9.900707 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.966035165601852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1614 % Double Excitation Contribution (+/-): 0.8018 % / 2.0368 % ||T1||/||T2|| : 5.8505 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 | | 0.773294 | | 1 3 | 2 1 | 142 | | 0.209195 | | 1 3 | 3 1 | 143 | | -0.475582 | | 1 3 | 6 1 | 146 | | 0.204913 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.034214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.197141 Printed all double excitations greater than 0.033696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0033 % Double Excitation Contribution (+/-): 0.9643 % / 2.0324 % ||T1||/||T2|| : 5.6895 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 | | 0.749961 | | 3 1 | 2 4 | 95 | | 0.540511 | | 3 1 | 3 4 | 96 | | 0.230129 | | 3 1 | 4 4 | 97 | | -0.221506 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007845 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008684 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.008529 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.007520 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.009839 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.010251 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.010641 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.023022 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.008373 | | 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.018643 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.021144 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.014741 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.013554 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024502 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.023026 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.028449 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.021192 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.026573 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.026048 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030213 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.009615 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.011344 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.008153 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.008840 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.014158 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016463 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.007279 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.008477 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008711 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011317 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.015081 | | 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.012294 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.014332 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013347 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.012209 | | 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008933 | | 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007197 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.010553 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.017472 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.019034 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.019375 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.020391 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.009114 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011611 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.008099 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.008955 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016492 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.012050 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.018541 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.012156 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.019226 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.017296 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.020442 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.007398 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.009212 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.010135 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011714 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.008208 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007615 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007340 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.018785 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.018388 | | 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.011582 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.009440 | | 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.007038 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.015553 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.025034 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.028626 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.026691 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.030076 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.011351 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.008880 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.016392 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.008434 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.011226 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.007053 | | 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007170 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.007304 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.008059 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.008092 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.014628 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.023287 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.026259 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.024234 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.026147 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.010050 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.008182 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.014036 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | -0.007163 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.008488 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.009782 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.016111 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.017187 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.017605 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.017518 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.008268 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.009946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196981 Printed all double excitations greater than 0.006924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2889 % Double Excitation Contribution (+/-): 0.7643 % / 1.9467 % ||T1||/||T2|| : 5.9905 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 | | -0.219261 | | 1 3 | 2 1 | 142 | | 0.792137 | | 1 3 | 4 1 | 144 | | 0.383387 | | 1 3 | 7 1 | 147 | | 0.282529 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | 0.035116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.197270 Printed all double excitations greater than 0.032931 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= 0.346264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282330 7.682596 2 0.346281 9.422798 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.983597981033256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1799 % Double Excitation Contribution (+/-): 0.7955 % / 2.0246 % ||T1||/||T2|| : 5.8702 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 | | 0.773378 | | 1 3 | 2 1 | 142 | | 0.209224 | | 1 3 | 3 1 | 143 | | -0.475627 | | 1 3 | 6 1 | 146 | | 0.204914 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.034139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.197160 Printed all double excitations greater than 0.033586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0239 % Double Excitation Contribution (+/-): 0.9566 % / 2.0195 % ||T1||/||T2|| : 5.7097 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 | | 0.750081 | | 3 1 | 2 4 | 95 | | 0.540553 | | 3 1 | 3 4 | 96 | | 0.230152 | | 3 1 | 4 4 | 97 | | -0.221449 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 2 3 | 61 137 | (-) 26717 | 0.007831 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | 0.008672 | | 3 1 1 1 | 5 25 3 3 | 67 137 | (-) 26723 | 0.008522 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | -0.007514 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | 0.009833 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | -0.010255 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | -0.010582 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.022906 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.008337 | | 3 1 1 1 | 27 25 4 3 | 120 137 | (-) 26776 | -0.018579 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | 0.021088 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.014619 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | -0.013452 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | 0.024335 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | -0.022877 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | 0.028290 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.021076 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.026441 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.025960 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.030125 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | -0.009583 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | 0.011309 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (+) 26862 | -0.008142 | | 3 1 1 1 | 10 26 1 3 | 10 138 | (-) 26862 | 0.008830 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | -0.014141 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | 0.016446 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | 0.007277 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | -0.008474 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008713 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.011316 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.015012 | | 3 1 1 1 | 14 27 1 3 | 14 139 | (-) 27062 | -0.012256 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.014298 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013327 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.012197 | | 3 1 1 1 | 26 27 1 3 | 26 139 | (-) 27074 | -0.008926 | | 3 1 1 1 | 1 27 2 3 | 32 139 | (-) 27080 | 0.007199 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.010484 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.017374 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.018941 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.019295 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.020338 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.009090 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.011600 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.008098 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.008883 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.016395 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.011979 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.018449 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.012100 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.019148 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.017242 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.020389 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.007376 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.009186 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.010122 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.011701 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.008206 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007594 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007321 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.018754 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | -0.018369 | | 4 1 2 1 | 8 25 1 3 | 132 137 | (-) 26788 | -0.011575 | | 4 1 2 1 | 14 25 1 3 | 138 137 | (-) 26794 | 0.009446 | | 4 1 2 1 | 16 25 1 3 | 140 137 | (-) 26796 | 0.007045 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.015434 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | 0.024866 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | 0.028464 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.026559 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.029988 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | 0.011318 | | 1 1 3 1 | 35 25 1 3 | 175 137 | (-) 26831 | 0.008870 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | 0.016375 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | -0.008432 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.011227 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.007049 | | 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | -0.007171 | | 1 1 3 1 | 13 28 1 3 | 153 140 | (-) 27397 | 0.007282 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | 0.008045 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | 0.008080 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.014502 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | 0.023112 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | 0.026091 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.024099 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.026059 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | 0.010017 | | 4 2 1 1 | 14 8 3 4 | 46 101 | (+) 68702 | 0.008171 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | 0.014020 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | -0.007161 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.008491 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.009709 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.016008 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.017090 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.017521 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.017464 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.008243 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.009934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197001 Printed all double excitations greater than 0.006901 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.282330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282318 7.682266 Converged root to diff. 0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.047561339189159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2415 % Double Excitation Contribution (+/-): 0.7741 % / 1.9844 % ||T1||/||T2|| : 5.9373 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 | | 0.773625 | | 1 3 | 2 1 | 142 | | 0.209336 | | 1 3 | 3 1 | 143 | | -0.475735 | | 1 3 | 6 1 | 146 | | 0.204937 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.033884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.197222 Printed all double excitations greater than 0.033217 ******************************************************************************* -------------------------- 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= 0.424596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3512347413 9.5575834932 2 0.3526193164 9.5952596996 3 0.4235896616 11.5264610304 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.978644704819501 @@ 4 2 -106.977260129667314 @@ 4 3 -106.906289784466679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1876 % Double Excitation Contribution : 7.8124 % ||T1||/||T2|| : 3.4351 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 | | 0.527887 | | 2 3 | 2 1 | 97 | | 0.366701 | | 3 2 | 1 1 | 65 | | 0.527887 | | 3 2 | 2 1 | 66 | | 0.366701 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.011487 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.013447 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.011441 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.023316 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.037674 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.043739 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.041495 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.047333 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.019229 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.017339 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.028052 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.014746 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016290 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012407 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.022328 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.034920 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.039492 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.036747 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.040466 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.015821 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.013810 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022499 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.011563 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.013216 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.012284 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.016305 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.026176 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.028914 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.029309 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.031468 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.014586 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.019269 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.011355 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.012241 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.027757 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.021753 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.022814 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020240 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.019965 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.011745 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.022328 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.034920 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.039492 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.036747 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.040466 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.015821 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.013810 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022499 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.016782 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.013473 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.014546 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013895 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.012284 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.019269 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011355 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.011832 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012734 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.012241 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.027757 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.021753 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.022814 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.020240 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.019965 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.016221 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024814 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.025947 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026614 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.026772 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.012713 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.015625 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.011832 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.012734 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011487 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013447 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.011441 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.011563 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013216 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.023316 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037674 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.043739 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.041495 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.047333 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.019229 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.017339 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.028052 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.016221 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024814 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.025947 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.026614 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.026772 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.012713 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | 0.011745 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.016782 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.013473 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.014546 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013894 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011334 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.014746 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016290 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012407 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015625 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.016305 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.026176 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.028914 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.029309 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.031468 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.014586 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.192029 Printed all double excitations greater than 0.011180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3864 % Double Excitation Contribution : 7.6136 % ||T1||/||T2|| : 3.4835 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 | | 0.530685 | | 2 3 | 2 1 | 97 | | 0.364931 | | 3 2 | 1 1 | 65 | | -0.530685 | | 3 2 | 2 1 | 66 | | -0.364931 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.011521 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.013501 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.011488 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.022364 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037034 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.043503 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.041290 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.047355 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.019189 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.017410 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.028082 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.014760 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016302 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012434 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.022364 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.035007 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.039647 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.036898 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.040696 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.015908 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.013929 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022637 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.011638 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013312 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.012197 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.013928 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.024404 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.027798 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.028446 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.030868 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.014317 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018978 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011179 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.012289 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.027906 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.021862 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.022933 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020334 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.020059 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.011800 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.022364 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.035007 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.039647 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.036898 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.040696 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.015908 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.013929 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022637 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.016675 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.013381 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.014458 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013807 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.012197 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018978 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011179 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012015 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.012289 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.027906 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.021862 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.022933 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020334 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.020059 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.015955 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.024404 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.025685 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026288 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.026651 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.012627 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015572 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.012015 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011521 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013501 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.011488 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.011638 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013312 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.022364 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037034 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.043503 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.041290 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.047355 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.019189 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.017410 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.028082 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.015955 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024404 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.025685 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.026288 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.026651 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.012627 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.011800 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.016675 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.013381 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.014458 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.013807 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.014760 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016302 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012434 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015572 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.013928 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024404 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.027798 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028446 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.030868 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.014317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.192236 Printed all double excitations greater than 0.011037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1546 % Double Excitation Contribution : 7.8454 % ||T1||/||T2|| : 3.4273 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 | | -0.402236 | | 2 3 | 2 1 | 97 | | 0.503204 | | 2 3 | 4 1 | 99 | | -0.203239 | | 3 2 | 1 1 | 65 | | -0.402224 | | 3 2 | 2 1 | 66 | | 0.503188 | | 3 2 | 4 1 | 68 | | -0.203233 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.018282 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.028171 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.034702 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.030836 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.037283 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.013495 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.014905 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.021596 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.011277 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.012402 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.017575 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025039 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.031530 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.026394 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.031885 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.012512 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.017141 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018305 | | 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | 0.011802 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.020229 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.036100 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.040190 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.039879 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.044179 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.019066 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.015616 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.026695 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.014095 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.015548 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | 0.011599 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.015560 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.012165 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | -0.015988 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.013528 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.023521 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.018046 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.018605 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.015621 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.016641 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.017575 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025040 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.031531 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.026395 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.031886 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.012512 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.017141 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.024904 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.019824 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.021017 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.019301 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018306 | | 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | 0.011802 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.026696 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.014096 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.015549 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | 0.011599 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.023520 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.018046 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.018604 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.015621 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.016640 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.012826 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.017764 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.034089 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.035643 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.035795 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.037457 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.016177 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.012018 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.021484 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.012641 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.018282 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.028172 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.034703 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.030837 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.037284 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.013495 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.014905 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.021596 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.017765 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.034090 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.035644 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.035797 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.037458 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.016177 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.012018 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.024903 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.019823 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.021016 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.019301 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.015368 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.014301 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.016867 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.016172 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.011277 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.012402 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.012827 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.021485 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.012642 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.020230 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.036102 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.040192 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.039880 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.044180 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.019067 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.015617 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.015560 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.012166 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | -0.015989 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.013529 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.015369 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.014302 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.016867 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.016173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.191994 Printed all double excitations greater than 0.011204 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= 0.423590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351233 9.557546 2 0.352620 9.595266 3 0.423588 11.526406 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.906291790683909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1876 % Double Excitation Contribution : 7.8124 % ||T1||/||T2|| : 3.4351 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 | | 0.527889 | | 2 3 | 2 1 | 97 | | 0.366698 | | 3 2 | 1 1 | 65 | | 0.527889 | | 3 2 | 2 1 | 66 | | 0.366698 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.011487 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.013447 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.011441 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.023316 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.037674 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.043739 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.041495 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.047333 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.019229 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.017339 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.028052 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.014746 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016290 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012407 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.022328 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.034921 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.039492 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.036748 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.040466 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.015821 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.013810 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022499 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.011563 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.013216 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.012284 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.016305 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.026176 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.028913 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.029308 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.031468 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.014586 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.019269 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.011355 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.012241 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.027758 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.021753 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.022814 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020241 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.019965 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.011745 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.022328 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.034921 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.039492 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.036748 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.040466 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.015821 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.013810 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022499 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.016782 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.013473 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.014546 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013894 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.012284 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.019269 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011355 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.011832 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012734 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.012241 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.027758 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.021753 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.022814 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.020241 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.019965 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.016221 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024814 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.025947 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026613 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.026772 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.012713 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.015625 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.011832 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.012734 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011487 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013447 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.011441 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.011563 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013216 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.023316 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037674 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.043739 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.041495 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.047333 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.019229 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.017339 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.028052 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.016221 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024814 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.025947 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.026613 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.026772 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.012713 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | 0.011745 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.016782 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.013473 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.014546 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013894 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011334 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.014746 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016290 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012407 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015625 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.016305 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.026176 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.028913 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.029308 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.031468 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.014586 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.192029 Printed all double excitations greater than 0.011180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3889 % Double Excitation Contribution : 7.6111 % ||T1||/||T2|| : 3.4841 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 | | 0.530699 | | 2 3 | 2 1 | 97 | | 0.364925 | | 3 2 | 1 1 | 65 | | -0.530699 | | 3 2 | 2 1 | 66 | | -0.364925 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.011519 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.013499 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.011488 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.022356 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037022 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.043492 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.041285 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.047349 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.019187 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.017408 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.028081 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.014761 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016303 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012436 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.022356 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034997 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.039637 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.036891 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.040690 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.015907 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.013928 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022637 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.011639 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013313 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.012196 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.013925 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.024397 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.027791 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.028439 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.030862 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.014315 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018976 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011178 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.012287 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.027898 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.021858 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.022929 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020332 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.020058 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.011799 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.022356 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.034997 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.039637 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.036891 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.040690 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.015907 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.013928 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022637 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.016670 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.013378 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.014455 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013804 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.012196 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018976 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011178 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012015 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.012287 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.027898 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.021858 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.022929 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020332 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.020058 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.015950 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.024397 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.025679 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026281 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.026646 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.012624 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015570 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.012015 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011519 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013499 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.011488 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.011639 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013313 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.022356 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037022 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.043492 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.041285 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.047349 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.019187 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.017408 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.028081 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.015950 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024397 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.025679 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.026281 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.026646 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.012624 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.011799 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.016670 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.013378 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.014455 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.013804 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.014761 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016303 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012436 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015570 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.013925 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.024397 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.027791 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028439 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.030862 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.014315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.192238 Printed all double excitations greater than 0.011035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1546 % Double Excitation Contribution : 7.8454 % ||T1||/||T2|| : 3.4273 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 | | -0.402233 | | 2 3 | 2 1 | 97 | | 0.503207 | | 2 3 | 4 1 | 99 | | -0.203240 | | 3 2 | 1 1 | 65 | | -0.402220 | | 3 2 | 2 1 | 66 | | 0.503191 | | 3 2 | 4 1 | 68 | | -0.203234 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.018281 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.028171 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.034702 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.030836 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.037282 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.013495 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.014905 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.021595 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.011277 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.012402 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.017574 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.025039 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.031529 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.026394 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.031884 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.012512 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.017141 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.018305 | | 4 1 1 1 | 6 38 1 3 | 6 150 | 57196 | 0.011802 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.020229 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.036101 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.040190 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.039879 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.044179 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.019067 | | 4 1 1 1 | 1 38 4 3 | 49 150 | 57239 | -0.015616 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.026696 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.014095 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.015548 | | 4 1 1 1 | 9 38 4 3 | 57 150 | 57247 | 0.011599 | | 4 1 1 1 | 15 43 1 3 | 15 155 | 57835 | 0.015560 | | 4 1 1 1 | 16 43 1 3 | 16 155 | 57836 | 0.012165 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | -0.015989 | | 4 1 1 1 | 4 43 2 3 | 20 155 | 57840 | 0.013529 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.023520 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | -0.018046 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.018605 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.015621 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.016640 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.017575 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.025039 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.031530 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.026395 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.031885 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | 0.012512 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.017141 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.024904 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.019824 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.021017 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.019301 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.018306 | | 4 1 1 1 | 4 52 4 4 | 52 220 | 66062 | 0.011802 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.026696 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.014096 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.015549 | | 4 1 1 1 | 8 53 1 4 | 8 221 | 66144 | 0.011599 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.023520 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.018046 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.018604 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.015621 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.016640 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.012826 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.017764 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.034089 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.035643 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.035796 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.037457 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.016177 | | 3 1 2 1 | 16 38 1 3 | 80 150 | 57270 | -0.012018 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.021484 | | 3 1 2 1 | 22 38 1 3 | 86 150 | 57276 | 0.012641 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.018282 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.028172 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.034703 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.030837 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.037284 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.013495 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.014905 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.021596 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.017765 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.034090 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.035644 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.035797 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.037458 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.016178 | | 3 1 2 1 | 31 52 1 4 | 95 220 | 66105 | -0.012018 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.024903 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.019823 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.021016 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.019301 | | 2 1 3 1 | 15 42 1 3 | 110 154 | 57804 | 0.015369 | | 2 1 3 1 | 16 42 1 3 | 111 154 | 57805 | 0.014301 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.016867 | | 2 1 3 1 | 20 42 1 3 | 115 154 | 57809 | 0.016172 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.011277 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.012402 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.012827 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.021485 | | 2 1 3 1 | 6 52 1 4 | 101 220 | 66111 | 0.012642 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.020230 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.036102 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.040192 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.039880 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.044180 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.019067 | | 2 1 3 1 | 31 52 1 4 | 126 220 | 66136 | -0.015617 | | 4 2 1 2 | 14 1 2 1 | 30 225 | 66670 | 0.015560 | | 4 2 1 2 | 15 1 2 1 | 31 225 | 66671 | 0.012166 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | -0.015989 | | 4 2 1 2 | 3 1 3 1 | 35 225 | 66675 | 0.013529 | | 4 2 1 2 | 13 1 4 1 | 61 225 | 66701 | 0.015369 | | 4 2 1 2 | 14 1 4 1 | 62 225 | 66702 | 0.014302 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.016867 | | 3 2 2 2 | 2 1 1 1 | 66 225 | 66706 | 0.016173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.191994 Printed all double excitations greater than 0.011204 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= 0.352620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351234 9.557562 2 0.352610 9.595010 Converged root to diff. 0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.977269321863318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3407 % Double Excitation Contribution : 7.6593 % ||T1||/||T2|| : 3.4722 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 | | 0.528467 | | 2 3 | 2 1 | 97 | | 0.366904 | | 3 2 | 1 1 | 65 | | 0.528467 | | 3 2 | 2 1 | 66 | | 0.366904 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.011435 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.013422 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.011463 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.022877 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.037016 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.043084 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.040952 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.046973 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.019078 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.017281 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027976 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.014733 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016297 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012444 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.021824 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.034174 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.038757 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.036142 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.040066 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.015657 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.013753 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022416 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.011549 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.013221 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.012231 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.016085 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025818 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.028538 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028992 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.031249 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.014487 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.019215 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.011351 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.011961 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.027162 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.021439 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.022560 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020110 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.019877 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.011722 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.021824 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.034174 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.038757 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.036142 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.040066 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.015657 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.013753 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022416 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.016444 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.013292 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.014397 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013810 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.012231 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.019215 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011351 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.011096 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.011738 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012671 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.011961 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.027162 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.021439 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.022560 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.020110 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.019877 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.015969 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024416 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.025535 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026270 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.026536 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.012603 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.015568 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.011738 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.012671 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011435 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013422 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.011463 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.011549 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013221 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.022877 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037016 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.043084 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.040952 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.046973 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.019078 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.017281 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027976 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.015969 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024416 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.025535 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.026270 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.026536 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.012603 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | 0.011722 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.016444 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.013292 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.014397 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013810 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.011096 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011269 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.014733 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016297 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012444 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015568 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.016085 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025818 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.028538 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028992 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.031249 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.014487 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.192188 Printed all double excitations greater than 0.011070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5431 % Double Excitation Contribution : 7.4569 % ||T1||/||T2|| : 3.5228 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 | | 0.531275 | | 2 3 | 2 1 | 97 | | 0.365120 | | 3 2 | 1 1 | 65 | | -0.531275 | | 3 2 | 2 1 | 66 | | -0.365120 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.011468 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.013475 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.011510 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.021847 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.036329 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.042831 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.040735 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.046990 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.019037 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.017352 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.028006 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.014748 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.016311 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012473 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.021847 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034244 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.038901 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.036281 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.040290 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.015743 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | 0.013872 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.022554 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.011624 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | -0.013318 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.012145 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.013608 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.023989 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.027407 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.028116 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.030647 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.014214 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.018922 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.011175 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.012012 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.027310 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.021550 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.022678 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020205 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.019973 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.011778 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.021847 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.034244 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.038901 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.036281 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.040290 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.015743 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.013872 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022554 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.016341 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.013202 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.014310 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013723 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.012145 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.018922 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011175 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.011962 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.012012 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.027310 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | -0.021550 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.022678 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | 0.020205 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.019973 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.015693 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.023989 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.025264 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.025933 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.026411 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.012515 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.015513 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.011962 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011468 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013475 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.011510 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.011624 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013318 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.021847 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.036329 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.042831 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.040735 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.046990 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.019037 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.017352 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.028006 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.015693 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.023989 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.025264 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.025933 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.026411 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.012515 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | -0.011778 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.016341 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | -0.013202 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.014310 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.013723 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.014748 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016311 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012473 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015513 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.013608 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023989 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.027407 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028116 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.030647 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.014214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.192399 Printed all double excitations greater than 0.010923 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.351234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351238 9.557662 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.978641831961852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3442 % Double Excitation Contribution : 7.6558 % ||T1||/||T2|| : 3.4730 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 | | 0.528464 | | 2 3 | 2 1 | 97 | | 0.366915 | | 3 2 | 1 1 | 65 | | 0.528464 | | 3 2 | 2 1 | 66 | | 0.366915 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.011433 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.013419 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | 0.011460 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.022871 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.037005 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.043070 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.040941 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.046963 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.019075 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | -0.017278 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.027972 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | 0.014731 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.016296 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012442 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.021813 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.034160 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.038743 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.036132 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.040057 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.015654 | | 4 1 1 1 | 14 36 3 3 | 46 148 | 56984 | -0.013751 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022413 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | 0.011547 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.013219 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.012229 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | -0.016082 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.025812 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.028530 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.028986 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.031243 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.014484 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.019212 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | 0.011350 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.011957 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.027151 | | 4 1 1 1 | 6 50 1 4 | 6 218 | 65764 | 0.021433 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.022554 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.020106 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.019874 | | 4 1 1 1 | 2 50 2 4 | 18 218 | 65776 | 0.011720 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.021813 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.034160 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.038743 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.036132 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.040057 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.015654 | | 4 1 1 1 | 13 50 4 4 | 61 218 | 65819 | -0.013751 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022413 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.016438 | | 4 1 1 1 | 8 52 3 4 | 40 220 | 66050 | 0.013289 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.014393 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.013807 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.012229 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.019212 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.011350 | | 4 1 1 1 | 1 55 1 4 | 1 223 | 66389 | -0.011094 | | 4 1 1 1 | 12 55 2 4 | 28 223 | 66416 | -0.011737 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.012671 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.011957 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.027151 | | 3 1 2 1 | 22 35 1 3 | 86 147 | 56898 | 0.021433 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.022554 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.020106 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.019874 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | -0.015963 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.024408 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.025527 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.026263 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.026530 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.012601 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.015565 | | 3 1 2 1 | 13 40 1 3 | 77 152 | 57519 | -0.011737 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | -0.012671 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011433 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013419 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.011460 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.011547 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.013219 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.022871 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037005 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.043070 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.040941 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.046963 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.019075 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.017278 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.027972 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.015963 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.024408 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.025527 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.026263 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.026530 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.012601 | | 2 1 3 1 | 3 35 1 3 | 98 147 | 56910 | 0.011720 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.016438 | | 2 1 3 1 | 25 37 1 3 | 120 149 | 57184 | 0.013289 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.014393 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | -0.013807 | | 2 1 3 1 | 17 40 1 3 | 112 152 | 57554 | -0.011094 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.011271 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.014731 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.016296 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012442 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.015565 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | -0.016082 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.025812 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.028530 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028986 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.031243 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.014484 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.011271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.192192 Printed all double excitations greater than 0.011068 ******************************************************************************* -------------------------- 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= 0.423160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3482667671 9.4768208065 2 0.3523051518 9.5867108437 3 0.4224184920 11.4945918832 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.981612679032921 @@ 4 2 -106.977574294352138 @@ 4 3 -106.907460954113120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4820 % Double Excitation Contribution (+/-): 0.6133 % / 1.9047 % ||T1||/||T2|| : 6.2221 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 | | 0.528117 | | 2 3 | 2 1 | 97 | | 0.383559 | | 3 2 | 1 1 | 65 | | 0.528112 | | 3 2 | 2 1 | 66 | | 0.383556 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006712 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011052 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.018320 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.021554 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020483 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.023544 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.009561 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.008667 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014003 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007373 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008156 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009948 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.009050 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016497 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.015366 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.019190 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014182 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.017912 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017346 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020004 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.006392 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.007800 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.006887 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009375 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011177 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006590 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.006429 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007235 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012640 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.014532 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014790 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016248 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.007490 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.010022 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.012576 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.013818 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.009774 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.010849 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.010137 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.011383 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008955 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010115 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.008600 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009970 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009949 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016497 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.019190 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.017912 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.020004 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.007800 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.006887 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011177 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007875 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.008700 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | -0.007042 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.006712 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.007582 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006391 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007264 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.006429 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.010022 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006855 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.012576 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.013818 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.009774 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.010849 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.010136 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.011383 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008955 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010115 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008600 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.009970 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011162 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.007928 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.012541 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008214 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.013076 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011466 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013604 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.006425 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006716 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.008032 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006855 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.006712 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006590 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011052 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018320 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.021555 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.020483 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.023545 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.009561 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.008667 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014003 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009050 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011162 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.012541 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.013076 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.013604 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.006425 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.007875 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.008700 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.007042 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.006712 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.007582 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006391 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007264 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007373 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008156 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.008032 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007235 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012640 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.014532 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.014790 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016248 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.007490 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.015366 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.007928 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014182 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008214 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.017347 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011466 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.006392 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009376 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.197466 Printed all double excitations greater than 0.006347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3583 % Double Excitation Contribution (+/-): 0.6491 % / 1.9926 % ||T1||/||T2|| : 6.0707 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 | | -0.543546 | | 2 3 | 2 1 | 97 | | -0.375173 | | 3 2 | 1 1 | 65 | | 0.543554 | | 3 2 | 2 1 | 66 | | 0.375179 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006917 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011974 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.019359 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.022508 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021351 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024399 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.009910 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.008955 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014471 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007610 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008414 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010331 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.009726 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017112 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.016280 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.019878 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015007 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018514 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018287 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020633 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.006719 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.008017 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.007083 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009843 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011486 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006748 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008268 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.013278 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.014768 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014919 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016147 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.007462 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009903 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.012995 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.014282 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.010097 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.011197 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.010452 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.011743 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009225 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010417 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.008871 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010274 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.010331 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017112 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.019878 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018514 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020632 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.008017 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.007083 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011486 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.007713 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.008543 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | 0.006902 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.006558 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.007433 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007112 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009903 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.006548 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.012995 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.014282 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.010097 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.011197 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.010452 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.011743 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009225 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010417 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008872 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010274 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011136 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.008135 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.012390 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008470 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012984 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011727 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013330 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006854 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007841 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006548 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006917 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006748 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.011974 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019358 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.022508 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.021351 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024398 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.009910 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.008955 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014471 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009726 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011136 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.012390 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.012984 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013330 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.007713 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.008543 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.006902 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.006558 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.007433 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007112 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007610 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008414 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007841 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008268 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013277 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.014767 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014919 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016147 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.007462 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.016279 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.008135 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015006 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008470 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018287 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011726 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.006719 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009843 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.197341 Printed all double excitations greater than 0.006501 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1899 % Double Excitation Contribution (+/-): 0.7908 % / 2.0193 % ||T1||/||T2|| : 5.8810 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 | | -0.431075 | | 2 3 | 2 1 | 97 | | 0.499516 | | 2 3 | 4 1 | 99 | | -0.212237 | | 3 2 | 1 1 | 65 | | -0.430894 | | 3 2 | 2 1 | 66 | | 0.499282 | | 3 2 | 4 1 | 68 | | -0.212137 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.009395 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015733 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.018580 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.016895 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.020010 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.007358 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.007915 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.011596 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.008552 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.022185 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014664 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.015515 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.016893 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.016448 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.014797 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.015474 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.017179 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007823 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.009248 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.007710 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009080 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.010873 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.016611 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.019878 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.019083 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.021775 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.009260 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.007798 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.013168 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.006972 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.007717 | | 4 1 1 1 | 1 43 2 3 | 17 155 | (-) 57837 | 0.006821 | | 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.006775 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.011572 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.012563 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.008873 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.009644 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.008909 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.009947 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007434 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008376 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007803 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008885 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.008555 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014671 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.016900 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.014803 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017186 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009252 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.011158 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.012315 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | 0.008675 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | -0.009829 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.009223 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.010412 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.008403 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.009568 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.007714 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009085 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.013174 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.006975 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007721 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.011567 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.012558 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.008870 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.009640 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.008905 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.009943 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007430 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008372 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007800 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.008881 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.010522 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.014602 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.016272 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.017612 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.009733 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.016655 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.015839 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.018342 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007736 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.008742 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.010534 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.009399 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015740 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.018588 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.016902 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.020018 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.007361 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.007918 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.011601 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.022195 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.010527 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.014609 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.017620 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.016663 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.018350 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007739 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.011153 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.012310 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | 0.008670 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.009825 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.009219 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.010407 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.008399 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.009564 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.007434 | | 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | 0.007752 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.008269 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.010539 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010878 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.016619 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.019887 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.019093 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.021786 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.009264 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.007802 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.015522 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.016280 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.016455 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.009738 | | 4 2 1 2 | 16 1 2 1 | 32 225 | (-) 66672 | 0.006825 | | 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.006778 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.007438 | | 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | 0.007756 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.015481 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.015846 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.008273 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007826 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.008746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197170 Printed all double excitations greater than 0.006705 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= 0.422418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348260 9.476642 2 0.352298 9.586530 3 0.422411 11.494394 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.907468221698011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4820 % Double Excitation Contribution (+/-): 0.6133 % / 1.9047 % ||T1||/||T2|| : 6.2221 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 | | 0.528122 | | 2 3 | 2 1 | 97 | | 0.383553 | | 3 2 | 1 1 | 65 | | 0.528117 | | 3 2 | 2 1 | 66 | | 0.383550 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006712 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011052 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.018320 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.021555 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020483 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.023545 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.009561 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.008667 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014003 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007373 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008156 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009949 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.009050 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016497 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.015366 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.019190 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014182 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.017912 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017347 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020004 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.006392 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.007800 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.006887 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009376 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011177 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006590 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.006429 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007235 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012640 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.014532 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014789 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016248 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.007490 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.010022 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.012576 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.013818 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.009774 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.010849 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.010137 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.011383 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008955 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010115 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.008600 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009970 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009949 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016497 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.019190 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.017912 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.020004 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.007800 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.006887 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011177 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007875 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.008700 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | -0.007042 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.006712 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.007582 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006391 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007264 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.006429 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.010022 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006855 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.012576 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.013818 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.009774 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.010849 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.010137 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.011383 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008955 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010115 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008600 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.009970 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011162 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.007928 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.012541 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008214 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.013076 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011466 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013604 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.006425 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006716 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.008032 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006855 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.006712 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006590 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.011053 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018320 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.021555 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.020484 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.023545 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.009561 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.008667 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.014004 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009050 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.011162 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.012541 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.013076 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.013604 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.006425 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.007875 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.008700 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.007042 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.006711 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.007582 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006391 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007264 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007373 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008156 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.008032 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007235 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012640 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.014532 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.014790 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016248 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.007490 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.015366 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.007928 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.014182 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008214 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.017347 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011466 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.006392 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009376 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.197466 Printed all double excitations greater than 0.006347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3583 % Double Excitation Contribution (+/-): 0.6491 % / 1.9926 % ||T1||/||T2|| : 6.0707 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 | | -0.543546 | | 2 3 | 2 1 | 97 | | -0.375173 | | 3 2 | 1 1 | 65 | | 0.543554 | | 3 2 | 2 1 | 66 | | 0.375179 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006917 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011974 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.019359 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.022508 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021351 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024399 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.009910 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.008955 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014471 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007610 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008414 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010331 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.009726 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.017112 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.016280 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.019878 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015007 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018514 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018287 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020633 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.006719 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.008017 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.007083 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009843 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011486 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006748 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008268 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.013278 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.014768 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014919 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016147 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.007462 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009903 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.012995 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.014282 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.010097 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.011197 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.010452 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.011743 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009225 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010417 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.008871 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010274 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.010331 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.017112 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.019878 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018514 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020632 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.008017 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.007083 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011486 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.007713 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.008543 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | 0.006902 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.006558 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.007433 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007112 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009903 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.006548 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.012995 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.014282 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.010097 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.011197 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.010452 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.011743 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009225 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010417 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008872 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010274 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.011136 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.008135 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.012390 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008470 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012984 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011727 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013330 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006854 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007841 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006548 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006917 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006748 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.011974 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019358 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.022508 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.021351 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024398 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.009910 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.008955 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014471 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009726 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.011136 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.012390 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.012984 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013330 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.007713 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.008543 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.006902 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.006558 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.007433 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007112 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007610 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008414 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007841 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008268 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013277 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.014767 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014919 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016147 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.007462 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.016279 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.008135 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015006 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008470 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018287 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011726 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.006719 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009843 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.197341 Printed all double excitations greater than 0.006501 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1899 % Double Excitation Contribution (+/-): 0.7908 % / 2.0193 % ||T1||/||T2|| : 5.8810 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 | | -0.431067 | | 2 3 | 2 1 | 97 | | 0.499521 | | 2 3 | 4 1 | 99 | | -0.212239 | | 3 2 | 1 1 | 65 | | -0.430887 | | 3 2 | 2 1 | 66 | | 0.499287 | | 3 2 | 4 1 | 68 | | -0.212140 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.009395 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.015733 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.018580 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.016894 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.020009 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.007357 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | -0.007915 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.011596 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | -0.008551 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.022185 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014664 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.015515 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.016893 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.016448 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.014797 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.015474 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.017178 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007823 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.009248 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.007710 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.009081 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.010873 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.016611 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.019878 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.019083 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.021776 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.009260 | | 4 1 1 1 | 1 38 4 3 | 49 150 | (-) 57239 | 0.007798 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.013168 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.006972 | | 4 1 1 1 | 7 38 4 3 | 55 150 | (-) 57245 | -0.007717 | | 4 1 1 1 | 1 43 2 3 | 17 155 | (-) 57837 | 0.006821 | | 4 1 1 1 | 4 43 2 3 | 20 155 | (-) 57840 | -0.006775 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.011572 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.012563 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.008873 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.009644 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.008909 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.009947 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007433 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008376 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.007803 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.008885 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.008555 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.014670 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.016900 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.014803 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017185 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.009252 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.011158 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.012316 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (+) 66050 | 0.008675 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | -0.009830 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.009223 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.010412 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.008403 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.009568 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.007714 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.009085 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.013174 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.006975 | | 4 1 1 1 | 6 53 1 4 | 6 221 | (-) 66142 | -0.007721 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.011567 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.012557 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | -0.008869 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | 0.009640 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.008905 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.009943 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | 0.007430 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | -0.008372 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007799 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.008881 | | 3 1 2 1 | 8 38 1 3 | 72 150 | (-) 57262 | 0.010522 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.014602 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.016272 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.017612 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.009734 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.016656 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.015839 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.018342 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007736 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.008743 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.010535 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.009399 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.015740 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.018588 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.016901 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.020018 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.007361 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.007918 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.011601 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.022195 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (-) 66097 | 0.010527 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.014609 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.017620 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.016663 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.018351 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007740 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.011153 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.012310 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (+) 57184 | 0.008671 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.009825 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.009219 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.010407 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.008399 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.009564 | | 2 1 3 1 | 16 42 1 3 | 111 154 | (-) 57805 | -0.007434 | | 2 1 3 1 | 17 42 1 3 | 112 154 | (-) 57806 | 0.007752 | | 2 1 3 1 | 20 42 1 3 | 115 154 | (-) 57809 | -0.008269 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.010540 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.010878 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.016620 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.019888 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.019093 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.021786 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.009264 | | 2 1 3 1 | 31 52 1 4 | 126 220 | (-) 66136 | 0.007802 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.015521 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.016281 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.016455 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.009738 | | 4 2 1 2 | 16 1 2 1 | 32 225 | (-) 66672 | 0.006825 | | 4 2 1 2 | 3 1 3 1 | 35 225 | (-) 66675 | -0.006778 | | 4 2 1 2 | 14 1 4 1 | 62 225 | (-) 66702 | -0.007438 | | 4 2 1 2 | 15 1 4 1 | 63 225 | (-) 66703 | 0.007757 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.015480 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.015846 | | 3 2 2 2 | 2 1 1 1 | 66 225 | (-) 66706 | -0.008273 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007826 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.008747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197170 Printed all double excitations greater than 0.006705 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= 0.352298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348224 9.475648 2 0.352288 9.586247 Converged root to diff. 0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.977591338133792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5379 % Double Excitation Contribution (+/-): 0.5984 % / 1.8637 % ||T1||/||T2|| : 6.2941 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 | | 0.528341 | | 2 3 | 2 1 | 97 | | 0.383617 | | 3 2 | 1 1 | 65 | | 0.528340 | | 3 2 | 2 1 | 66 | | 0.383617 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006697 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010793 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.017963 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.021213 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020197 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.023353 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.009479 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.008635 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013956 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007361 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008154 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009652 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.008806 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016097 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.015018 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.018815 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.013895 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.017597 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017129 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.019796 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.006309 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.007712 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.006857 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009328 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011129 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006588 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.006401 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007065 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012417 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.014323 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014613 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016128 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.007435 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009990 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.012270 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.013524 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.009608 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.010692 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.010004 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.011254 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008885 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010048 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.008550 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009922 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009652 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016097 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.018815 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.017597 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.019797 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.007712 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.006857 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011129 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007697 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.008530 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | -0.006949 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.006633 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.007506 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006346 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007221 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.006401 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009990 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006820 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.012270 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.013524 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.009608 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.010692 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.010004 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.011254 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008885 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010048 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008550 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.009922 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010921 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.007762 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.012320 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008076 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012887 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011333 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013481 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.006366 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006684 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.008001 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006819 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.006697 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006588 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010793 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.017963 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.021213 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.020197 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.023353 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.009479 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.008635 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013956 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008806 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010921 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.012320 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012887 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.013481 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.006366 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.007697 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.008530 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.006949 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.006633 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.007506 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006346 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007221 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007361 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008154 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.008001 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007065 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012417 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.014323 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.014613 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016128 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.007435 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.015018 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.007762 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.013895 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008076 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.017130 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011333 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.006309 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009328 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.197523 Printed all double excitations greater than 0.006276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4164 % Double Excitation Contribution (+/-): 0.6330 % / 1.9506 % ||T1||/||T2|| : 6.1405 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 | | -0.543828 | | 2 3 | 2 1 | 97 | | -0.375195 | | 3 2 | 1 1 | 65 | | 0.543828 | | 3 2 | 2 1 | 66 | | 0.375195 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006901 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011738 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.019010 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.022161 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021063 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.024200 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.009829 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.008920 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.014425 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007600 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008414 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.010030 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.009469 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016706 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.015915 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.019492 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.014707 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018193 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.018061 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.020418 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.006633 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.007928 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.007051 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009793 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011438 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006747 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.008146 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.013081 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.014566 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014747 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016026 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.007408 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009869 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.012677 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.013975 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | -0.009925 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | 0.011034 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.010314 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.011609 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009151 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010347 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.008821 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.010226 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.010030 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016706 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.019492 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018193 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.020418 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.007928 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | -0.007051 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011438 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.007533 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.008371 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | 0.006808 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.006478 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.007355 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.007067 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.009869 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | -0.006514 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.012677 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.013975 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.009925 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.011034 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.010314 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.011609 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009151 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010347 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008821 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.010226 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010906 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.007967 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.012175 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008329 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012801 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011592 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013206 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006819 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007808 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006514 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006901 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.006747 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.011738 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.019010 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.022161 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.021063 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.024200 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.009829 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | -0.008920 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.014425 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009469 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.010906 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.012175 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.012801 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.013206 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.007533 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.008371 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.006808 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.006478 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.007355 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007067 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.007600 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.008414 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007808 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | -0.008146 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.013081 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.014566 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014747 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.016026 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.007408 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.015915 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | -0.007967 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.014707 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008329 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.018061 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.011592 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.006633 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.009793 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.197399 Printed all double excitations greater than 0.006429 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.348224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348237 9.476022 Converged root to diff. -0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.981642035665757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5412 % Double Excitation Contribution (+/-): 0.5975 % / 1.8613 % ||T1||/||T2|| : 6.2985 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 | | 0.528331 | | 2 3 | 2 1 | 97 | | 0.383636 | | 3 2 | 1 1 | 65 | | 0.528330 | | 3 2 | 2 1 | 66 | | 0.383636 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006693 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.010776 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.017943 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.021192 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.020182 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.023339 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.009476 | | 4 1 1 1 | 15 36 1 3 | 15 148 | (-) 56953 | 0.008630 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.013953 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | -0.007360 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.008153 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.009639 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.008795 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.016077 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.014999 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.018793 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.013882 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.017582 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017118 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.019784 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.006307 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.007710 | | 4 1 1 1 | 14 36 3 3 | 46 148 | (-) 56984 | 0.006852 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.009325 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011126 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.006587 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.006399 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | 0.007055 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012406 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.014314 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014604 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.016121 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.007432 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009988 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.012255 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.013506 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (+) 65764 | 0.009599 | | 4 1 1 1 | 6 50 1 4 | 6 218 | (-) 65764 | -0.010682 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.009996 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.011245 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008878 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010041 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.008546 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009918 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.009639 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016077 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.018793 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.017582 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.019784 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.007710 | | 4 1 1 1 | 13 50 4 4 | 61 218 | (-) 65819 | 0.006852 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011126 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.007691 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.008523 | | 4 1 1 1 | 8 52 3 4 | 40 220 | (-) 66050 | -0.006945 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.006628 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.007500 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (+) 66056 | -0.006342 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.007216 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.006399 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009988 | | 4 1 1 1 | 16 55 2 4 | 32 223 | (-) 66420 | 0.006818 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.012255 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.013506 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (+) 56898 | 0.009599 | | 3 1 2 1 | 22 35 1 3 | 86 147 | (-) 56898 | -0.010682 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.009996 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.011245 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008878 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010041 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008546 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.009918 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.010911 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (+) 57264 | -0.007754 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.012310 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008067 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.012877 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.011325 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.013473 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.006363 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006680 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007998 | | 3 1 2 1 | 17 40 1 3 | 81 152 | (-) 57523 | 0.006818 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.006693 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.006587 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.010776 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.017943 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.021192 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.020182 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.023339 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.009476 | | 3 1 2 1 | 28 50 1 4 | 92 218 | (-) 65850 | 0.008630 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013953 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008795 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.010911 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.012310 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012877 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.013473 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.006363 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.007691 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.008523 | | 2 1 3 1 | 25 37 1 3 | 120 149 | (-) 57184 | -0.006945 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.006628 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.007500 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (+) 57190 | -0.006342 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | 0.007216 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.007360 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.008153 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007998 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.007055 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.012406 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.014314 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.014604 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.016121 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.007432 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.014999 | | 2 1 3 1 | 27 54 1 4 | 122 222 | (+) 66384 | 0.007754 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.013882 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008067 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.017118 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.011325 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.006307 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009325 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.197526 Printed all double excitations greater than 0.006272 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9482878223 Total MP2 energy: -107.3184294108 Total CC2 energy: -107.3219950083 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2439499 | 6.63821 | 53540.804 | 92.50 | | ^1A1 | 2 | 0.3237058 | 8.80848 | 71045.209 | 92.96 | | ^1A1 | 3 | 0.3240748 | 8.81852 | 71126.195 | 92.45 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2432326 | 6.61870 | 53383.382 | 96.98 | | ^3A1 | 2 | 0.3176284 | 8.64311 | 69711.384 | 97.64 | | ^3A1 | 3 | 0.3218974 | 8.75927 | 70648.313 | 97.50 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2559145 | 6.96379 | 56166.744 | 92.66 | | ^1B1 | 2 | 0.3131831 | 8.52215 | 68735.745 | 92.49 | | ^1B1 | 3 | 0.3358555 | 9.13909 | 73711.772 | 92.74 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2551610 | 6.94328 | 56001.363 | 97.38 | | ^3B1 | 2 | 0.3121286 | 8.49345 | 68504.303 | 97.05 | | ^3B1 | 3 | 0.3340386 | 9.08965 | 73313.002 | 97.32 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2559145 | 6.96379 | 56166.744 | 92.66 | | ^1B2 | 2 | 0.3131831 | 8.52215 | 68735.745 | 92.49 | | ^1B2 | 3 | 0.3358555 | 9.13909 | 73711.772 | 92.74 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2551610 | 6.94328 | 56001.363 | 97.38 | | ^3B2 | 2 | 0.3121286 | 8.49345 | 68504.303 | 97.05 | | ^3B2 | 3 | 0.3340386 | 9.08965 | 73313.002 | 97.32 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3237062 | 8.80849 | 71045.295 | 92.71 | | ^1A2 | 2 | 0.3248972 | 8.84090 | 71306.698 | 92.93 | | ^1A2 | 3 | 0.3903918 | 10.62310 | 85681.093 | 92.45 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3218947 | 8.75920 | 70647.725 | 97.50 | | ^3A2 | 2 | 0.3246181 | 8.83331 | 71245.439 | 97.37 | | ^3A2 | 3 | 0.3893543 | 10.59487 | 85453.399 | 97.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0780451536 2 ^1A1 -106.9982892147 3 ^1A1 -106.9979202169 1 ^3A1 -107.0787624197 2 ^3A1 -107.0043665698 3 ^3A1 -107.0000976072 1 ^1B1 -107.0660804883 2 ^1B1 -107.0088119086 3 ^1B1 -106.9861394619 1 ^3B1 -107.0668340235 2 ^3B1 -107.0098664356 3 ^3B1 -106.9879563896 1 ^1B2 -107.0660804883 2 ^1B2 -107.0088119086 3 ^1B2 -106.9861394619 1 ^3B2 -107.0668340235 2 ^3B2 -107.0098664356 3 ^3B2 -106.9879563896 1 ^1A2 -106.9982888237 2 ^1A2 -106.9970977856 3 ^1A2 -106.9316032224 1 ^3A2 -107.0001002861 2 ^3A2 -106.9973769014 3 ^3A2 -106.9326406687 Total SCF energy: -106.9482878223 Total RSTAR energy: -107.3219950083 Total CCSD energy: -107.3196684551 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2832739 | 7.70828 | 62171.436 | 95.49 | | ^1A1 | 2 | 0.3518772 | 9.57507 | 77228.124 | 95.46 | | ^1A1 | 3 | 0.3640718 | 9.90690 | 79904.532 | 95.53 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2815547 | 7.66149 | 61794.102 | 98.37 | | ^3A1 | 2 | 0.3414258 | 9.29067 | 74934.307 | 98.69 | | ^3A1 | 3 | 0.3481125 | 9.47262 | 76401.868 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2863081 | 7.79084 | 62837.363 | 95.32 | | ^1B1 | 2 | 0.3509340 | 9.54940 | 77021.112 | 95.55 | | ^1B1 | 3 | 0.3673546 | 9.99623 | 80625.023 | 95.49 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2832457 | 7.70751 | 62165.234 | 98.48 | | ^3B1 | 2 | 0.3486273 | 9.48663 | 76514.853 | 98.46 | | ^3B1 | 3 | 0.3643032 | 9.91319 | 79955.303 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2863081 | 7.79084 | 62837.363 | 95.32 | | ^1B2 | 2 | 0.3509340 | 9.54940 | 77021.112 | 95.55 | | ^1B2 | 3 | 0.3673546 | 9.99623 | 80625.023 | 95.49 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2832457 | 7.70751 | 62165.234 | 98.48 | | ^3B2 | 2 | 0.3486273 | 9.48663 | 76514.853 | 98.46 | | ^3B2 | 3 | 0.3643032 | 9.91319 | 79955.303 | 98.51 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3518782 | 9.57509 | 77228.330 | 95.33 | | ^1A2 | 2 | 0.3532023 | 9.61112 | 77518.939 | 95.56 | | ^1A2 | 3 | 0.4245962 | 11.55385 | 93188.092 | 95.45 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3481124 | 9.47262 | 76401.843 | 98.59 | | ^3A2 | 2 | 0.3527045 | 9.59758 | 77409.696 | 98.51 | | ^3A2 | 3 | 0.4231599 | 11.51477 | 92872.856 | 98.49 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0363945448 2 ^1A1 -106.9677912258 3 ^1A1 -106.9555966169 1 ^3A1 -107.0381138048 2 ^3A1 -106.9782426250 3 ^3A1 -106.9715559251 1 ^1B1 -107.0333603620 2 ^1B1 -106.9687344430 3 ^1B1 -106.9523138182 1 ^3B1 -107.0364228030 2 ^3B1 -106.9710411290 3 ^3B1 -106.9553652869 1 ^1B2 -107.0333603620 2 ^1B2 -106.9687344430 3 ^1B2 -106.9523138182 1 ^3B2 -107.0364228030 2 ^3B2 -106.9710411290 3 ^3B2 -106.9553652869 1 ^1A2 -106.9677902901 2 ^1A2 -106.9664661770 3 ^1A2 -106.8950722632 1 ^3A2 -106.9715560414 2 ^3A2 -106.9669639244 3 ^3A2 -106.8965085841 Total SCF energy: -106.9482878223 Total RSTAR energy: -107.3196684551 Total CC3 energy: -107.3298794461 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2790270 | 7.59271 | 61239.337 | 91.70 | | ^1A1 | 2 | 0.3512357 | 9.55761 | 77087.322 | 92.61 | | ^1A1 | 3 | 0.3612210 | 9.82932 | 79278.836 | 91.93 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2776903 | 7.55634 | 60945.981 | 96.70 | | ^3A1 | 2 | 0.3425163 | 9.32034 | 75173.630 | 97.72 | | ^3A1 | 3 | 0.3482346 | 9.47594 | 76428.655 | 97.54 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2844179 | 7.73941 | 62422.523 | 92.05 | | ^1B1 | 2 | 0.3480624 | 9.47126 | 76390.868 | 91.99 | | ^1B1 | 3 | 0.3664524 | 9.97168 | 80426.994 | 92.32 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2823181 | 7.68227 | 61961.662 | 97.24 | | ^3B1 | 2 | 0.3462815 | 9.42280 | 75999.996 | 97.02 | | ^3B1 | 3 | 0.3638443 | 9.90071 | 79854.589 | 97.29 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2844179 | 7.73941 | 62422.523 | 92.05 | | ^1B2 | 2 | 0.3480624 | 9.47126 | 76390.868 | 91.99 | | ^1B2 | 3 | 0.3664524 | 9.97168 | 80426.994 | 92.32 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2823181 | 7.68227 | 61961.662 | 97.24 | | ^3B2 | 2 | 0.3462815 | 9.42280 | 75999.996 | 97.02 | | ^3B2 | 3 | 0.3638443 | 9.90071 | 79854.589 | 97.29 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3512376 | 9.55766 | 77087.745 | 92.34 | | ^1A2 | 2 | 0.3526101 | 9.59501 | 77388.976 | 92.54 | | ^1A2 | 3 | 0.4235877 | 11.52641 | 92966.744 | 92.15 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3482374 | 9.47602 | 76429.277 | 97.54 | | ^3A2 | 2 | 0.3522881 | 9.58625 | 77318.302 | 97.42 | | ^3A2 | 3 | 0.4224112 | 11.49439 | 92708.547 | 97.19 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0508524948 2 ^1A1 -106.9786437578 3 ^1A1 -106.9686584861 1 ^3A1 -107.0521891202 2 ^3A1 -106.9873631815 3 ^3A1 -106.9816448699 1 ^1B1 -107.0454615001 2 ^1B1 -106.9818170386 3 ^1B1 -106.9634270941 1 ^3B1 -107.0475613392 2 ^3B1 -106.9835979810 3 ^3B1 -106.9660351656 1 ^1B2 -107.0454615001 2 ^1B2 -106.9818170386 3 ^1B2 -106.9634270941 1 ^3B2 -107.0475613392 2 ^3B2 -106.9835979810 3 ^3B2 -106.9660351656 1 ^1A2 -106.9786418320 2 ^1A2 -106.9772693219 3 ^1A2 -106.9062917907 1 ^3A2 -106.9816420357 2 ^3A2 -106.9775913381 3 ^3A2 -106.9074682217 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 59122.451 18378.327 Date and time (Linux) : Thu Jan 23 03:27:25 2020 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 16 hours 25 minutes 30 seconds Total wall time used in DALTON: 5 hours 6 minutes 20 seconds Date and time (Linux) : Thu Jan 23 03:27:25 2020 Host name : nazare078.cluster