************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 22:16:34 2020 Host name : cribbar001 * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.900 ******************************************************************* *********** 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 0.51242410 Isotope 1 3 : 0.00000000 0.00000000 -1.38757590 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 -1.3875759041 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5124240959 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 : 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.179675 0.000000 1.000000 0.000000 IC 5.179675 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 97569.64 MHz ( 3.254573 cm-1) @ Nuclear repulsion energy : 14.210526315789 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 0.44908915 1.14147069 3.80753638 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 5.08 seconds Total CPU time used in HERMIT: 5.37 seconds Total wall time used in HERMIT: 1.73 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 -26.383668 -2.703704 -1.484247 -0.632788 -0.179869 -0.104924 Huckel EWMO eigenvalues for symmetry : 2 -0.742387 -0.117613 Huckel EWMO eigenvalues for symmetry : 3 -0.742387 -0.117613 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 22:16:36 2020 Host name : cribbar001 Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.13 seconds WALL time used in FORMSUP is 0.60 seconds @ 1 -106.491781289 2.37D+00 -1.06D+02 4 1 1 0 Virial theorem: -V/T = 1.958685 @ MULPOP Li 0.86; F -0.86; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.671890018 7.12D-01 -1.80D-01 4 1 1 0 Virial theorem: -V/T = 1.991518 @ MULPOP Li 0.58; F -0.58; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.695508801 2.56D-01 -2.36D-02 4 1 1 0 Virial theorem: -V/T = 1.980090 @ MULPOP Li 0.59; F -0.59; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.700274763 6.16D-02 -4.77D-03 4 1 1 0 Virial theorem: -V/T = 1.983942 @ MULPOP Li 0.55; F -0.55; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.701045887 1.65D-02 -7.71D-04 4 1 1 0 Virial theorem: -V/T = 1.983705 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 6 -106.701118604 3.53D-03 -7.27D-05 4 1 1 0 Virial theorem: -V/T = 1.983739 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 7 -106.701121526 6.83D-04 -2.92D-06 4 1 1 0 Virial theorem: -V/T = 1.983752 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 8 -106.701121593 1.15D-04 -6.77D-08 4 1 1 0 Virial theorem: -V/T = 1.983752 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 9 -106.701121596 2.19D-05 -2.19D-09 4 1 1 0 Virial theorem: -V/T = 1.983752 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 10 -106.701121596 4.02D-06 -7.06D-11 4 1 1 0 Virial theorem: -V/T = 1.983752 @ MULPOP Li 0.55; F -0.55; ----------------------------------------------------------------------------- @ 11 -106.701121596 6.27D-07 -1.96D-12 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.701121595703 6.27D-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 -26.12906537 -2.44492425 -1.39805909 -0.51423767 0.00709360 0.04516612 0.06761427 0.13772294 0.17451153 0.19092820 0.21164959 0.34915331 0.43886240 0.44647529 0.47404618 0.50771873 0.57865782 0.74279164 0.88858144 0.99749242 1.01170820 1.02564595 1.20882989 1.26855860 2 B1 -0.56920970 0.03571544 0.12557024 0.19420101 0.33525996 0.46284547 0.50150128 0.56638539 0.71216772 0.97039726 1.15198863 1.26487827 1.37573585 1.37678898 1.44430094 1.62789286 2.00817161 2.64207411 3.33921546 4.23846532 4.81442474 3 B2 -0.56920970 0.03571544 0.12557024 0.19420101 0.33525996 0.46284547 0.50150128 0.56638539 0.71216772 0.97039726 1.15198863 1.26487827 1.37573585 1.37678898 1.44430094 1.62789286 2.00817161 2.64207411 3.33921546 4.23846532 4.81442474 4 A2 0.17451153 0.47404618 0.50771873 1.01170820 1.20882989 1.26855860 1.33263981 1.99961049 2.48473704 4.86818863 6.02493160 12.02404596 12.05636807 15.24349615 15.55917933 31.93457615 E(LUMO) : 0.00709360 au (symmetry 1) - E(HOMO) : -0.51423767 au (symmetry 1) ------------------------------------------ gap : 0.52133127 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.873 1.041 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.701121595703 @ Nuclear repulsion: 14.210526315789 @ Electronic energy: -120.911647911492 @ Final gradient norm: 0.000000626657 Date and time (Linux) : Wed Jan 22 22:16:37 2020 Host name : cribbar001 INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0002 0.9680 0.1891 -0.0425 -0.0081 0.0268 -0.0460 2 Li :s 0.0004 0.0528 -0.2018 0.3307 -0.1025 0.0567 0.0619 3 Li :s 0.0012 -0.0036 -0.0500 -0.1365 -12.9396 12.4092 -37.7068 4 Li :s 0.0022 -0.0678 -0.0126 0.1057 22.3501 -27.6464 63.9676 5 Li :s -0.0001 0.0026 0.0003 -0.0048 -3.1334 3.0170 -6.1314 6 Li :pz 0.0001 0.0181 -0.0962 0.2038 0.0160 0.0075 -0.0235 7 Li :pz 0.0017 -0.1720 0.1567 -0.1437 -0.3659 -3.1041 -1.5827 8 Li :pz 0.0001 -0.0055 0.0035 -0.0321 -0.1160 -1.1731 -1.1429 9 Li :pz -0.0000 0.0010 -0.0007 0.0042 0.5127 1.4003 0.7239 10 Li :dxx -0.0001 -0.0004 0.0062 -0.0178 0.0374 0.0385 0.0870 11 Li :dyy -0.0001 -0.0004 0.0062 -0.0178 0.0374 0.0385 0.0870 12 Li :dzz 0.0001 -0.0076 -0.0052 0.0056 -0.0485 -0.4512 -0.1645 13 Li :dxx -0.0004 0.0048 0.0045 0.0224 -0.1054 0.5162 -0.1183 14 Li :dyy -0.0004 0.0048 0.0045 0.0224 -0.1054 0.5162 -0.1183 15 Li :dzz -0.0003 0.0099 0.0050 0.0491 0.0697 1.2506 0.2354 16 Li :dxx -0.0003 0.0095 0.0029 -0.0130 -2.4155 3.1738 -6.9760 17 Li :dyy -0.0003 0.0095 0.0029 -0.0130 -2.4155 3.1738 -6.9760 18 Li :dzz -0.0003 0.0099 0.0005 -0.0318 -2.4567 3.0116 -6.9855 19 Li :fxxz -0.0001 0.0128 -0.0126 0.0092 0.0214 0.1617 0.0723 20 Li :fyyz -0.0001 0.0128 -0.0126 0.0092 0.0214 0.1617 0.0723 21 Li :fzzz -0.0001 0.0098 -0.0149 0.0146 0.0007 0.0436 0.0019 22 Li :fxxz -0.0001 0.0129 -0.0127 0.0141 0.0487 0.3329 0.1860 23 Li :fyyz -0.0001 0.0129 -0.0127 0.0141 0.0487 0.3329 0.1860 24 Li :fzzz -0.0001 0.0135 -0.0131 0.0116 0.0539 0.3490 0.1993 25 Li :g500 0.0000 0.0002 0.0003 -0.0019 0.0070 0.0014 0.0124 26 Li :g500 0.0000 0.0003 0.0006 -0.0038 0.0141 0.0027 0.0248 27 Li :g500 0.0000 -0.0005 0.0006 -0.0065 -0.0035 -0.0811 -0.0182 28 Li :g500 0.0000 0.0002 0.0003 -0.0019 0.0070 0.0014 0.0124 29 Li :g500 0.0000 -0.0005 0.0006 -0.0065 -0.0035 -0.0811 -0.0182 30 Li :g500 0.0000 -0.0011 -0.0000 -0.0046 -0.0131 -0.0958 -0.0395 31 F :s 1.0018 -0.0042 0.0082 0.0014 -0.0005 0.0014 -0.0003 32 F :s 0.0083 0.1972 -0.9330 0.0227 0.0205 -0.0254 -0.0315 33 F :s 0.0004 -0.0071 0.0080 -0.0307 0.0054 -0.0176 -0.0019 34 F :s -0.0027 -0.0052 -0.0057 0.0017 0.0028 -0.0258 -0.0245 35 F :s -0.0050 0.0456 -0.0260 0.0543 0.3209 2.5435 1.3776 36 F :pz 0.0002 -0.1176 0.0066 -0.9871 0.0298 -0.0456 -0.0372 37 F :pz -0.0006 -0.0079 0.0057 -0.0317 0.0016 0.0848 0.0176 38 F :pz 0.0001 0.0300 -0.0037 0.1362 -0.0124 -0.3667 -0.0830 39 F :pz 0.0003 0.0075 0.0075 -0.0652 -0.0695 -0.5510 -0.3409 46 F :dxx 0.0002 -0.0049 0.0014 -0.0230 0.0031 -0.0239 -0.0049 47 F :dyy 0.0002 -0.0049 0.0014 -0.0230 0.0031 -0.0239 -0.0049 48 F :dzz 0.0001 0.0010 -0.0047 -0.0163 0.0052 0.0060 -0.0016 52 F :fxxz -0.0000 -0.0021 0.0020 -0.0143 0.0008 0.0285 0.0047 53 F :fyyz -0.0000 -0.0021 0.0020 -0.0143 0.0008 0.0285 0.0047 54 F :fzzz 0.0000 -0.0043 0.0031 -0.0174 0.0003 0.0283 0.0046 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0300 -0.0000 0.0582 0.0032 0.0549 -0.1048 -0.2197 2 Li :s 0.0575 -0.0000 0.2337 0.1486 -0.0121 -0.3909 -0.3182 3 Li :s 22.5991 -0.0000 56.7823 28.7231 33.8170 65.6751 1.5543 4 Li :s -51.9777 -0.0000 -95.7985 -37.1104 -87.4116 -92.5522 17.7039 5 Li :s 3.6421 -0.0000 6.1398 2.3421 4.2008 4.4912 -0.7165 6 Li :pz -0.0066 -0.0000 -0.0465 -0.0267 0.0359 0.0630 0.0104 7 Li :pz -6.9006 -0.0000 0.5354 6.8470 -15.8733 11.8877 10.2580 8 Li :pz -2.5883 0.0000 0.1974 2.7878 -2.8922 1.9127 0.4818 9 Li :pz 1.0900 -0.0000 -0.0747 -0.8960 0.7253 -0.4627 -0.0785 10 Li :dxx -0.0519 0.4207 0.1111 -0.3547 0.0818 0.3272 -0.0593 11 Li :dyy -0.0519 -0.4207 0.1111 -0.3547 0.0818 0.3272 -0.0593 12 Li :dzz -0.6077 -0.0000 -0.2630 1.3710 -1.3753 1.4527 1.6791 13 Li :dxx 1.7873 -1.8882 -0.4943 0.0667 3.1136 -3.5424 -0.7500 14 Li :dyy 1.7873 1.8882 -0.4943 0.0667 3.1136 -3.5424 -0.7500 15 Li :dzz 1.1542 0.0000 1.3939 -3.9996 2.3956 -3.4286 -5.3188 16 Li :dxx 5.8486 0.9213 11.4389 3.8343 10.9259 11.5743 -2.7087 17 Li :dyy 5.8486 -0.9213 11.4389 3.8343 10.9259 11.5743 -2.7087 18 Li :dzz 6.5886 0.0000 10.5354 5.0358 11.5344 11.2123 -1.8881 19 Li :fxxz 0.3394 0.0124 0.0138 -0.4290 0.7280 -0.4137 0.0271 20 Li :fyyz 0.3394 -0.0124 0.0138 -0.4290 0.7280 -0.4137 0.0271 21 Li :fzzz 0.1080 0.0000 0.0117 -0.0702 0.2199 -0.0547 0.0544 22 Li :fxxz 0.7551 -0.0322 -0.1230 -0.7683 1.7681 -1.3892 -1.4568 23 Li :fyyz 0.7551 0.0322 -0.1230 -0.7683 1.7681 -1.3892 -1.4568 24 Li :fzzz 0.7503 0.0000 -0.0558 -0.9511 1.6966 -1.2239 -0.4346 25 Li :g500 -0.0474 0.1434 0.0502 -0.0725 -0.0412 0.1453 -0.0675 26 Li :g500 -0.0948 0.0000 0.1003 -0.1449 -0.0824 0.2906 -0.1349 27 Li :g500 -0.1107 0.1443 -0.0253 0.2152 -0.1952 0.4291 0.4331 28 Li :g500 -0.0474 -0.1434 0.0502 -0.0725 -0.0412 0.1453 -0.0675 29 Li :g500 -0.1107 -0.1443 -0.0253 0.2152 -0.1952 0.4291 0.4331 30 Li :g500 -0.0888 -0.0000 -0.0730 0.3260 -0.2122 0.3358 0.5533 31 F :s 0.0099 -0.0000 -0.0055 0.0082 0.0216 -0.0144 -0.0386 32 F :s 0.1129 -0.0000 -0.0269 -0.0478 -0.0655 0.0320 -0.1607 33 F :s -0.1137 -0.0000 0.0791 -0.1089 -0.2822 0.2181 0.5698 34 F :s -0.1361 -0.0000 0.1951 -0.2610 -0.5560 0.7435 2.2297 35 F :s 6.2516 0.0000 -1.4482 -4.6434 14.8780 -12.1295 -16.6886 36 F :pz -0.0153 0.0000 0.0517 -0.0988 -0.0766 -0.0295 -0.0510 37 F :pz 0.2133 -0.0000 0.0244 -0.1683 0.4339 -0.1367 0.1294 38 F :pz -0.9030 0.0000 -0.1065 0.7651 -1.8340 0.6085 -0.4664 39 F :pz -1.1922 -0.0000 0.1851 1.2691 -2.8734 2.3440 1.8754 40 F :dxx -0.0030 0.0003 0.0024 -0.0032 -0.0076 0.0050 0.0145 41 F :dyy -0.0030 -0.0003 0.0024 -0.0032 -0.0076 0.0050 0.0145 42 F :dzz -0.0039 -0.0000 0.0013 -0.0035 -0.0106 0.0076 0.0144 43 F :dxx -0.0097 0.0002 0.0062 -0.0076 -0.0237 0.0163 0.0422 44 F :dyy -0.0097 -0.0002 0.0062 -0.0076 -0.0237 0.0163 0.0422 45 F :dzz -0.0057 -0.0000 0.0056 -0.0083 -0.0142 0.0163 0.0451 46 F :dxx -0.1276 -0.0005 0.0916 -0.1075 -0.3345 0.2926 0.7793 47 F :dyy -0.1276 0.0005 0.0916 -0.1075 -0.3345 0.2926 0.7793 48 F :dzz -0.0493 0.0000 0.0902 -0.1612 -0.1785 0.2410 0.7925 52 F :fxxz 0.0714 -0.0003 0.0094 -0.0566 0.1450 -0.0403 0.0373 53 F :fyyz 0.0714 0.0003 0.0094 -0.0566 0.1450 -0.0403 0.0373 54 F :fzzz 0.0708 -0.0000 0.0107 -0.0553 0.1448 -0.0415 0.0397 56 F :g500 -0.0017 -0.0000 0.0017 -0.0021 -0.0042 0.0037 0.0112 57 F :g500 -0.0026 0.0001 0.0015 -0.0026 -0.0066 0.0041 0.0103 59 F :g500 -0.0026 -0.0001 0.0015 -0.0026 -0.0066 0.0041 0.0103 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.0973 0.0004 0.0331 -0.0095 0.0637 0.0030 0.0000 2 Li :px 0.0546 -0.1213 -0.2776 -0.3761 1.1701 -0.9842 -0.0000 3 Li :px -0.0152 0.7013 2.3016 1.1977 -2.4921 -0.0982 0.0000 4 Li :px 0.0023 -1.3788 -1.2282 -0.4802 0.8061 0.0331 -0.0000 5 Li :dxz -0.0329 0.0867 -0.1991 0.8929 0.4567 -0.8237 0.0000 6 Li :dxz 0.0221 -0.3055 1.0721 -3.9752 -2.6799 3.3233 -0.0000 7 Li :dxz -0.0173 0.1542 -0.6230 1.7760 0.6842 -0.8312 -0.0000 8 Li :fxxx -0.0070 0.0076 0.0217 0.0041 -0.0617 -0.0973 -0.0847 9 Li :fxyy -0.0070 0.0076 0.0217 0.0041 -0.0617 -0.0973 0.2540 10 Li :fxzz -0.0164 0.0210 0.0517 0.0586 -0.1183 0.1593 -0.0000 11 Li :fxxx -0.0078 -0.0323 -0.0959 -0.0316 0.2639 0.3011 0.2647 12 Li :fxyy -0.0078 -0.0323 -0.0959 -0.0316 0.2639 0.3011 -0.7942 13 Li :fxzz -0.0053 -0.0329 -0.0840 -0.1615 0.1871 -0.9616 -0.0000 14 Li :g500 -0.0016 0.0235 -0.0817 0.2943 0.1937 -0.3304 -0.0058 15 Li :g500 -0.0016 0.0235 -0.0817 0.2943 0.1937 -0.3304 0.0173 16 Li :g500 -0.0034 0.0275 -0.0716 0.2978 0.1695 -0.3735 0.0000 17 F :px -0.9041 0.0499 -0.1154 -0.1233 -0.2013 -0.0405 0.0000 18 F :px 0.0004 0.0184 0.0284 0.0875 -0.0533 0.3257 0.0000 19 F :px 0.0258 -0.0825 -0.1222 -0.3856 0.2301 -1.3747 -0.0000 20 F :px -0.0267 -0.0096 -0.1248 0.1572 0.1960 1.9106 0.0000 23 F :dxz 0.0218 0.0034 0.0173 0.0123 -0.0365 0.0614 -0.0000 27 F :fxxx -0.0034 0.0083 0.0112 0.0386 -0.0220 0.1313 0.0018 28 F :fxyy -0.0034 0.0083 0.0112 0.0386 -0.0220 0.1313 -0.0054 29 F :fxzz -0.0096 0.0091 0.0113 0.0384 -0.0260 0.1254 -0.0000 Orbital 8 9 10 11 1 Li :px 0.0879 0.3072 0.0165 0.0791 2 Li :px -1.6934 2.5727 -7.6361 -5.4082 3 Li :px 1.2509 1.9184 0.1233 0.1887 4 Li :px -0.3432 -0.5100 -0.0390 -0.0520 5 Li :dxz 1.8433 -0.6796 -2.3748 1.4108 6 Li :dxz -8.6746 4.7307 3.3912 -9.9492 7 Li :dxz 1.4662 -0.6069 -0.7069 0.9884 8 Li :fxxx 0.0169 0.1018 0.2075 0.3734 9 Li :fxyy 0.0169 0.1018 0.2075 0.3734 10 Li :fxzz 0.2011 0.2876 -0.4263 -0.7529 11 Li :fxxx -0.0052 -0.6640 0.6066 0.2857 12 Li :fxyy -0.0052 -0.6640 0.6066 0.2857 13 Li :fxzz -0.7306 -0.1950 -0.4631 0.1469 14 Li :g500 0.5970 -0.3195 -0.6406 0.7504 15 Li :g500 0.5970 -0.3195 -0.6406 0.7504 16 Li :g500 0.5881 -0.2347 -0.8182 0.7192 17 F :px 0.2589 -0.2450 -0.0977 -0.3349 18 F :px 0.3815 -0.0242 0.4550 0.2008 19 F :px -1.6399 0.1036 -2.0210 -1.0343 20 F :px 1.8169 -2.3443 7.8192 4.8139 21 F :dxz -0.0015 -0.0058 0.0094 0.0102 22 F :dxz -0.0043 0.0003 -0.0053 -0.0368 23 F :dxz -0.0045 0.0801 -0.1968 -0.4084 27 F :fxxx 0.1635 -0.0164 0.2056 0.1143 28 F :fxyy 0.1635 -0.0164 0.2056 0.1143 29 F :fxzz 0.1663 -0.0102 0.2046 0.1300 30 F :g500 -0.0004 -0.0036 0.0074 0.0110 31 F :g500 -0.0004 -0.0036 0.0074 0.0110 32 F :g500 -0.0004 -0.0038 0.0072 0.0114 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.0973 0.0004 0.0331 -0.0095 0.0637 0.0030 0.0000 2 Li :py 0.0546 -0.1213 -0.2776 -0.3761 1.1701 -0.9842 0.0000 3 Li :py -0.0152 0.7013 2.3016 1.1977 -2.4921 -0.0982 -0.0000 4 Li :py 0.0023 -1.3788 -1.2282 -0.4802 0.8061 0.0331 -0.0000 5 Li :dyz -0.0329 0.0867 -0.1991 0.8929 0.4567 -0.8237 0.0000 6 Li :dyz 0.0221 -0.3055 1.0721 -3.9752 -2.6799 3.3233 0.0000 7 Li :dyz -0.0173 0.1542 -0.6230 1.7760 0.6842 -0.8312 -0.0000 8 Li :fxxy -0.0070 0.0076 0.0217 0.0041 -0.0617 -0.0973 0.2540 9 Li :fyyy -0.0070 0.0076 0.0217 0.0041 -0.0617 -0.0973 -0.0847 10 Li :fyzz -0.0164 0.0210 0.0517 0.0586 -0.1183 0.1593 0.0000 11 Li :fxxy -0.0078 -0.0323 -0.0959 -0.0316 0.2639 0.3011 -0.7942 12 Li :fyyy -0.0078 -0.0323 -0.0959 -0.0316 0.2639 0.3011 0.2647 13 Li :fyzz -0.0053 -0.0329 -0.0840 -0.1615 0.1871 -0.9616 -0.0000 14 Li :g500 -0.0016 0.0235 -0.0817 0.2943 0.1937 -0.3304 0.0173 15 Li :g500 -0.0016 0.0235 -0.0817 0.2943 0.1937 -0.3304 -0.0058 16 Li :g500 -0.0034 0.0275 -0.0716 0.2978 0.1695 -0.3735 0.0000 17 F :py -0.9041 0.0499 -0.1154 -0.1233 -0.2013 -0.0405 0.0000 18 F :py 0.0004 0.0184 0.0284 0.0875 -0.0533 0.3257 -0.0000 19 F :py 0.0258 -0.0825 -0.1222 -0.3856 0.2301 -1.3747 -0.0000 20 F :py -0.0267 -0.0096 -0.1248 0.1572 0.1960 1.9106 -0.0000 23 F :dyz 0.0218 0.0034 0.0173 0.0123 -0.0365 0.0614 0.0000 27 F :fxxy -0.0034 0.0083 0.0112 0.0386 -0.0220 0.1313 -0.0054 28 F :fyyy -0.0034 0.0083 0.0112 0.0386 -0.0220 0.1313 0.0018 29 F :fyzz -0.0096 0.0091 0.0113 0.0384 -0.0260 0.1254 -0.0000 Orbital 8 9 10 11 1 Li :py 0.0879 0.3072 0.0165 0.0791 2 Li :py -1.6934 2.5727 -7.6361 -5.4082 3 Li :py 1.2509 1.9184 0.1233 0.1887 4 Li :py -0.3432 -0.5100 -0.0390 -0.0520 5 Li :dyz 1.8433 -0.6796 -2.3748 1.4108 6 Li :dyz -8.6746 4.7307 3.3912 -9.9492 7 Li :dyz 1.4662 -0.6069 -0.7069 0.9884 8 Li :fxxy 0.0169 0.1018 0.2075 0.3734 9 Li :fyyy 0.0169 0.1018 0.2075 0.3734 10 Li :fyzz 0.2011 0.2876 -0.4263 -0.7529 11 Li :fxxy -0.0052 -0.6640 0.6066 0.2857 12 Li :fyyy -0.0052 -0.6640 0.6066 0.2857 13 Li :fyzz -0.7306 -0.1950 -0.4631 0.1469 14 Li :g500 0.5970 -0.3195 -0.6406 0.7504 15 Li :g500 0.5970 -0.3195 -0.6406 0.7504 16 Li :g500 0.5881 -0.2347 -0.8182 0.7192 17 F :py 0.2589 -0.2450 -0.0977 -0.3349 18 F :py 0.3815 -0.0242 0.4550 0.2008 19 F :py -1.6399 0.1036 -2.0210 -1.0343 20 F :py 1.8169 -2.3443 7.8192 4.8139 21 F :dyz -0.0015 -0.0058 0.0094 0.0102 22 F :dyz -0.0043 0.0003 -0.0053 -0.0368 23 F :dyz -0.0045 0.0801 -0.1968 -0.4084 27 F :fxxy 0.1635 -0.0164 0.2056 0.1143 28 F :fyyy 0.1635 -0.0164 0.2056 0.1143 29 F :fyzz 0.1663 -0.0102 0.2046 0.1300 30 F :g500 -0.0004 -0.0036 0.0074 0.0110 31 F :g500 -0.0004 -0.0036 0.0074 0.0110 32 F :g500 -0.0004 -0.0038 0.0072 0.0114 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8414 1.6971 0.8545 -3.0678 0.0537 -0.0000 0.0692 2 Li :dxy 3.7763 -7.8831 -3.8352 11.4709 -0.7723 0.0000 0.0414 3 Li :dxy -1.8426 1.6361 0.7528 -1.4283 0.0914 -0.0000 -0.0044 4 Li :fxyz -0.0248 -0.2065 0.4366 0.0334 -0.5373 -0.0000 1.5936 5 Li :fxyz 0.0644 0.6134 -1.1677 -0.0013 0.2411 0.0000 -1.0212 6 Li :g500 -0.2868 0.6000 0.2797 -1.0683 0.1939 -0.2887 0.0138 7 Li :g500 -0.2868 0.6000 0.2797 -1.0683 0.1939 0.2887 0.0138 8 Li :g500 -0.2886 0.5753 0.3349 -1.1103 -0.6355 -0.0000 -0.1404 9 F :dxy -0.0005 -0.0018 0.0003 -0.0041 -0.0153 -0.0000 0.0096 10 F :dxy -0.0005 0.0023 -0.0138 -0.0069 0.0215 -0.0000 0.0020 11 F :dxy 0.0009 0.0264 -0.1005 -0.0142 0.3161 0.0000 -0.0518 13 F :fxyz 0.0006 -0.0090 0.0160 0.0108 -0.0279 0.0000 0.0292 14 F :g500 -0.0003 -0.0010 0.0022 -0.0012 -0.0113 0.0002 0.0040 15 F :g500 -0.0003 -0.0010 0.0022 -0.0012 -0.0113 -0.0002 0.0040 16 F :g500 -0.0003 -0.0011 0.0019 -0.0018 -0.0118 0.0000 0.0037 Orbital 8 9 10 1 Li :dxy 0.8808 -0.7321 0.1478 2 Li :dxy -9.8692 -0.4352 1.5480 3 Li :dxy 0.9512 0.0439 -0.1367 4 Li :fxyz 0.1646 -1.2106 0.2899 5 Li :fxyz -0.0620 0.3926 -0.2006 6 Li :g500 1.0834 0.1180 -0.1822 7 Li :g500 1.0834 0.1180 -0.1822 8 Li :g500 1.1398 -0.3601 -0.2039 9 F :dxy -0.0035 -0.0060 -0.0406 10 F :dxy -0.0242 0.1817 -0.0117 11 F :dxy -0.1672 1.7781 -0.0449 12 F :fxyz 0.0045 0.0020 -0.0913 13 F :fxyz -0.0072 -0.0014 1.0787 14 F :g500 0.0028 -0.0350 -0.0265 15 F :g500 0.0028 -0.0350 -0.0265 16 F :g500 0.0029 -0.0331 -0.0308 Total CPU time used in SIRIUS : 2.92 seconds Total wall time used in SIRIUS : 1.07 seconds Date and time (Linux) : Wed Jan 22 22:16:37 2020 Host name : cribbar001 NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | 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 : -107.0729366750077247 Iter. 1: Coupled cluster CC2 energy : -107.0728398855535914 Iter. 2: Coupled cluster CC2 energy : -107.0755556717408865 Iter. 3: Coupled cluster CC2 energy : -107.0763197966491020 Iter. 4: Coupled cluster CC2 energy : -107.0762149759278685 Iter. 5: Coupled cluster CC2 energy : -107.0762042416846214 Iter. 6: Coupled cluster CC2 energy : -107.0762460655063961 Iter. 7: Coupled cluster CC2 energy : -107.0762507162509678 Iter. 8: Coupled cluster CC2 energy : -107.0762473030043225 Iter. 9: Coupled cluster CC2 energy : -107.0762472741915587 Iter. 10: Coupled cluster CC2 energy : -107.0762471598409888 Iter. 11: Coupled cluster CC2 energy : -107.0762470953694958 Iter. 12: Coupled cluster CC2 energy : -107.0762471181431579 Iter. 13: Coupled cluster CC2 energy : -107.0762471230214459 CC2 energy converged to within 0.10D-07 is -107.076247123021 Final 2-norm of the CC vector function: 7.55928225D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.7011215957 Total MP2 energy: -107.0729366750 Total CC2 energy: -107.0762471230 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87940 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.170 Start vector guessed from diagonal ... selected element no.171 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2265098537 6.1636466562 2 0.3059666641 8.3257764523 3 0.3346713854 9.1068716528 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.849737269327406 @@ 1 2 -106.770280458921562 @@ 1 3 -106.741575737598993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8384 % Double Excitation Contribution : 7.1616 % ||T1||/||T2|| : 3.6005 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 | | 0.743078 | | 1 1 | 3 4 | 171 | | -0.525294 | | 1 1 | 6 4 | 174 | | -0.200177 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.058412 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.057156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.192705 Printed all double excitations greater than 0.053522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6445 % Double Excitation Contribution : 7.3555 % ||T1||/||T2|| : 3.5490 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 | | 0.840462 | | 1 1 | 4 4 | 172 | | -0.373422 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.069583 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.068230 | | 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | 0.056142 | | 2 1 2 1 | 7 2 1 4 | 231 170 | 26735 | -0.056711 | | 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | 0.056142 | | 3 1 3 1 | 7 2 1 4 | 262 170 | 34361 | -0.056711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9317 Printed all single excitations greater than 0.192504 Printed all double excitations greater than 0.054242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2920 % Double Excitation Contribution : 7.7080 % ||T1||/||T2|| : 3.4603 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 | | 0.599495 | | 1 1 | 3 4 | 171 | | 0.675709 | | 1 1 | 6 4 | 174 | | 0.250224 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.057564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.192137 Printed all double excitations greater than 0.055527 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.170 Start vector guessed from diagonal ... selected element no.171 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2252097787 6.1282698147 2 0.3036662543 8.2631791163 3 0.3341249546 9.0920025139 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.851037344369786 @@ 1 2 -106.772580868760159 @@ 1 3 -106.742122168414753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3950 % Double Excitation Contribution (+/-): 0.9095 % / 1.6955 % ||T1||/||T2|| : 6.1145 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 | | 0.753088 | | 1 1 | 3 4 | 171 | | -0.538596 | | 1 1 | 6 4 | 174 | | -0.200880 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | -0.007861 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.009360 | | 1 1 1 1 | 24 1 4 3 | 192 113 | (+) 18449 | 0.006495 | | 1 1 1 1 | 28 1 4 3 | 196 113 | (+) 19223 | -0.006597 | | 1 1 1 1 | 14 3 4 3 | 182 115 | (+) 16586 | 0.006496 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.009964 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.006833 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.011480 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.007979 | | 1 1 1 1 | 1 15 4 3 | 169 127 | (-) 14323 | 0.006487 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.008346 | | 1 1 1 1 | 1 25 4 3 | 169 137 | (-) 14333 | -0.006756 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | -0.006613 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007244 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.009571 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.024853 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.028415 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.015590 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.010545 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.015575 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.007604 | | 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.008305 | | 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | 0.011234 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | 0.006814 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.015243 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.018854 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.009938 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.007656 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.010964 | | 1 1 1 1 | 29 3 4 4 | 197 171 | (-) 19477 | -0.007711 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.009617 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.011358 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.018633 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.022016 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.017080 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.018809 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.023490 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.027070 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.020877 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.022954 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.016165 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.018080 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.014667 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.015865 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.010921 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.012005 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.008037 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.008969 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (+) 29089 | -0.006976 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.007118 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | -0.006924 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.007450 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.011796 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.014976 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.010730 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.012010 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.015920 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.019201 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.013451 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.014937 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.011864 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.013440 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.010117 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.010979 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (+) 28137 | 0.007509 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | 0.008277 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.007407 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.009617 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.011358 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.018633 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.022016 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.017080 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.018809 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.023490 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.027070 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.020877 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.022954 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.016165 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.018080 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.014667 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.015865 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.010921 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.012005 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.008037 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.008969 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (+) 37025 | -0.006976 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.007118 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | -0.006924 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.007450 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.011796 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.014976 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.010730 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.012010 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.015920 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.019201 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.013451 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.014937 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.011864 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.013440 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.010117 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.010979 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (+) 35949 | 0.007509 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | 0.008277 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.007407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.197378 Printed all double excitations greater than 0.006456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2128 % Double Excitation Contribution (+/-): 0.9765 % / 1.8106 % ||T1||/||T2|| : 5.9058 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 | | 0.841676 | | 1 1 | 4 4 | 172 | | -0.391716 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.033861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.197193 Printed all double excitations greater than 0.033390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8625 % Double Excitation Contribution (+/-): 1.0995 % / 2.0380 % ||T1||/||T2|| : 5.5563 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 | | 0.617536 | | 1 1 | 3 4 | 171 | | 0.686809 | | 1 1 | 6 4 | 174 | | 0.258914 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.008055 | | 1 1 1 1 | 8 3 4 3 | 176 115 | (+) 15515 | -0.007308 | | 1 1 1 1 | 14 3 4 3 | 182 115 | (+) 16586 | -0.008647 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.008853 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | -0.009298 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.009960 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.010661 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.007296 | | 1 1 1 1 | 3 24 4 3 | 171 136 | (-) 14671 | 0.007784 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.009856 | | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.026202 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.028973 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.026689 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.015311 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.008541 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.013224 | | 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | 0.009867 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.008922 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.011966 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.023307 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.026966 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.015184 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.009486 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.014362 | | 1 1 1 1 | 24 3 4 4 | 192 171 | (-) 18507 | -0.007231 | | 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | -0.007358 | | 1 1 1 1 | 29 3 4 4 | 197 171 | (-) 19477 | 0.010506 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.009488 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.008963 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.009829 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.010866 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.018927 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.019902 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.017524 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.018698 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.021746 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.022813 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.020290 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.021978 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.012920 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.014058 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.012875 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.013848 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.009601 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.010514 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.007597 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.010369 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.011013 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.018251 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.020759 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.016788 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.018476 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.021541 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.024951 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.020237 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.022178 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.014465 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.016394 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.013717 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.014867 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (+) 28137 | -0.010218 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | -0.011237 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (+) 28612 | 0.007434 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | 0.008317 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | 0.007420 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.009124 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.007090 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.009829 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.010866 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.018927 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.019902 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.017524 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.018698 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.021746 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.022813 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.020290 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.021978 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.012920 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.014058 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.012875 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.013848 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.009601 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.010514 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.007597 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.010369 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.011013 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.018251 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.020759 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.016788 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.018476 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.021541 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.024951 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.020237 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.022178 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.014465 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.016394 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.013717 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.014867 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (+) 35949 | -0.010218 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | -0.011237 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (+) 36486 | 0.007434 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | 0.008317 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | 0.007420 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.009124 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.007090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196838 Printed all double excitations greater than 0.007085 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2993649255 8.1461340079 2 0.3146524492 8.5621286884 3 0.3669824180 9.9860995758 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.776882197479722 @@ 2 2 -106.761594673800062 @@ 2 3 -106.709264704972142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7844 % Double Excitation Contribution : 7.2156 % ||T1||/||T2|| : 3.5859 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 | | 0.820065 | | 2 1 | 2 4 | 95 | | -0.451870 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.062701 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.065164 | | 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.057324 | | 2 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.053772 | | 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.058181 | | 1 1 2 1 | 49 25 1 3 | 173 137 | 26829 | -0.054306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.192649 Printed all double excitations greater than 0.053724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3146 % Double Excitation Contribution : 6.6854 % ||T1||/||T2|| : 3.7361 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 | | 0.745756 | | 1 2 | 3 1 | 127 | | -0.520817 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.061276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9117 Printed all single excitations greater than 0.193199 Printed all double excitations greater than 0.051712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5645 % Double Excitation Contribution : 7.4355 % ||T1||/||T2|| : 3.5283 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 | | 0.465311 | | 2 1 | 2 4 | 95 | | 0.793906 | | 2 1 | 4 4 | 97 | | 0.264969 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.058568 | | 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.060993 | | 2 1 1 1 | 2 27 3 3 | 64 139 | 27112 | 0.057726 | | 2 1 1 1 | 2 27 4 3 | 95 139 | 27143 | 0.055437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.192421 Printed all double excitations greater than 0.054536 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2983241233 8.1178123383 2 0.3129212931 8.5150215327 3 0.3660776788 9.9614803683 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.777922999718513 @@ 2 2 -106.763325829968778 @@ 2 3 -106.710169444230402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2345 % Double Excitation Contribution (+/-): 0.9290 % / 1.8365 % ||T1||/||T2|| : 5.9295 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 | | 0.830052 | | 2 1 | 2 4 | 95 | | -0.471131 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 27 25 2 3 | 58 137 | (-) 26714 | 0.006748 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | 0.008898 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.011233 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.010395 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.012789 | | 2 1 1 1 | 7 25 3 3 | 69 137 | (-) 26725 | 0.007189 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | -0.007177 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.009392 | | 2 1 1 1 | 17 25 3 3 | 79 137 | (-) 26735 | -0.007339 | | 2 1 1 1 | 20 25 3 3 | 82 137 | (+) 26738 | 0.007194 | | 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.007454 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.015398 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.011259 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.015451 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009461 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.031703 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.032995 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.011946 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.013087 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.022261 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024432 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.020765 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.022556 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.026340 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.028971 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.024937 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.027167 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.016815 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.018605 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.016451 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.017741 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.012292 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.013473 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008717 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.009846 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.007993 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.008089 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.006732 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.007612 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.007696 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.008101 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.015513 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.016638 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.008950 | | 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.009276 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.012154 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.007203 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.010529 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.012140 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.016088 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.012706 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.013391 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.010067 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.010779 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.009271 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.009410 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (+) 27121 | 0.006969 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007089 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.011289 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.012627 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.009718 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.010689 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.014255 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.015748 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.012090 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.013261 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.009747 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.010649 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008645 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.009323 | | 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007059 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.018849 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.011071 | | 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.017123 | | 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008876 | | 1 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.008257 | | 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.012715 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.012293 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.016625 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.024307 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.019467 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.022677 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.025496 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.029149 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.025356 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.027378 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.017014 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.018635 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.016779 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.017791 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.012558 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.013514 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.006804 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.008901 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.009839 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | -0.008126 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.008080 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (+) 26840 | -0.006860 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | 0.007616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.197215 Printed all double excitations greater than 0.006652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7056 % Double Excitation Contribution (+/-): 0.7130 % / 1.5814 % ||T1||/||T2|| : 6.5257 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 | | 0.751753 | | 1 2 | 3 1 | 127 | | -0.531898 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | -0.009169 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.010500 | | 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.007236 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.011733 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.022657 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.020581 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.028303 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.024599 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.019111 | | 2 1 1 1 | 25 15 1 4 | 25 183 | (-) 35697 | -0.006233 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.016873 | | 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.012025 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | -0.009065 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.008452 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.009428 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.011057 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.018220 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.021233 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.016523 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.018162 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.022825 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.025895 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.019913 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.021602 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.015479 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.016998 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.013760 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.014834 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.010112 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.010765 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | 0.007630 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | -0.008029 | | 2 1 1 1 | 2 15 3 4 | 64 183 | (+) 35736 | -0.006891 | | 2 1 1 1 | 2 15 3 4 | 64 183 | (-) 35736 | 0.007404 | | 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | 0.006258 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007232 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.007110 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.014301 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.012872 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.018986 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.015772 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.013776 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.011522 | | 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | -0.008188 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.006397 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.007135 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.011363 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.014251 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.010174 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.011403 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.015307 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.018200 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.012601 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.013816 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.011302 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.012601 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.009384 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010156 | | 2 1 1 1 | 13 18 2 4 | 44 186 | (+) 36304 | 0.006870 | | 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | -0.007335 | | 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007338 | | 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.006320 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.007067 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.019430 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.011631 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | -0.021920 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.014275 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.008972 | | 2 1 1 1 | 4 33 4 4 | 97 201 | (+) 39297 | 0.006153 | | 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | 0.008155 | | 2 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | 0.006353 | | 2 1 1 1 | 24 51 2 4 | 55 219 | (+) 42783 | 0.006611 | | 1 1 2 1 | 1 14 1 4 | 125 182 | (-) 35601 | -0.006278 | | 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.011435 | | 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.007335 | | 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | -0.012217 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.023012 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | -0.023727 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.014157 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | 0.008585 | | 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | -0.012448 | | 1 1 2 1 | 17 17 1 4 | 141 185 | (-) 36205 | -0.007267 | | 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.008271 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.014824 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.015670 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.008824 | | 1 1 2 1 | 34 17 1 4 | 158 185 | (-) 36222 | -0.006354 | | 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | 0.008724 | | 1 1 2 1 | 45 17 1 4 | 169 185 | (-) 36233 | 0.006511 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | -0.007845 | | 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.012785 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.007839 | | 1 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | -0.009220 | | 1 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.006189 | | 1 1 2 1 | 39 56 1 4 | 163 224 | (-) 43871 | -0.006229 | | 4 1 3 1 | 2 14 1 4 | 182 182 | (-) 35658 | 0.006906 | | 4 1 3 1 | 5 14 1 4 | 185 182 | (-) 35661 | -0.009689 | | 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | -0.011837 | | 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | 0.008289 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.006229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9304 Printed all single excitations greater than 0.197692 Printed all double excitations greater than 0.006059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0799 % Double Excitation Contribution (+/-): 1.0055 % / 1.9145 % ||T1||/||T2|| : 5.7659 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 | | 0.490825 | | 2 1 | 2 4 | 95 | | 0.801835 | | 2 1 | 4 4 | 97 | | 0.278580 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007044 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.007963 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.010253 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.007921 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.010065 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.006958 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.021126 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.021332 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.008018 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.008688 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.014465 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.015662 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.014119 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.015230 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.016334 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.017908 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.016505 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.017902 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.009909 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.011092 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.010341 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.011160 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.007713 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.008474 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.014480 | | 2 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.010253 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.014500 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.008197 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.029263 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.030786 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.017208 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.010866 | | 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.016371 | | 2 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.008197 | | 2 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.008268 | | 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.011981 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.013645 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.021628 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.020447 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.020802 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.020138 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.027988 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.023417 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.025011 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.016708 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.018520 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.016071 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.016910 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (+) 27121 | -0.012064 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | 0.012703 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | 0.008620 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.009311 | | 2 1 1 1 | 15 27 3 3 | 77 139 | (+) 27125 | -0.007620 | | 2 1 1 1 | 15 27 3 3 | 77 139 | (-) 27125 | 0.007564 | | 2 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.007258 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.011117 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.012121 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.020861 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.023057 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.018925 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.020550 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.025245 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.027924 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.022803 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.024908 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.016669 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.018368 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.015545 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.016792 | | 2 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | -0.011598 | | 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | 0.012687 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | 0.008335 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.009375 | | 2 1 1 1 | 15 27 4 3 | 108 139 | (+) 27156 | -0.007446 | | 2 1 1 1 | 15 27 4 3 | 108 139 | (-) 27156 | 0.007567 | | 2 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.007264 | | 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.007877 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.008366 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (+) 27715 | 0.007277 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.008355 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.012583 | | 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.010533 | | 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.007989 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.008058 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.025659 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.016569 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.013515 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.015296 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.018829 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.018030 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.016403 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.017976 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.009827 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.011091 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.010104 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.011155 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.007528 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.008496 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (+) 27004 | 0.008402 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.010614 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (+) 27010 | 0.009860 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.012139 | | 1 1 2 1 | 35 26 1 3 | 159 138 | (-) 27011 | 0.006853 | | 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | 0.008860 | | 1 1 2 1 | 45 26 1 3 | 169 138 | (-) 27021 | -0.007036 | | 1 1 2 1 | 48 26 1 3 | 172 138 | (+) 27024 | 0.006988 | | 1 1 2 1 | 51 26 1 3 | 175 138 | (-) 27027 | -0.007051 | | 4 1 3 1 | 11 29 1 3 | 191 141 | (-) 27631 | -0.006865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197058 Printed all double excitations greater than 0.006835 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no.141 Start vector guessed from diagonal ... selected element no.142 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2993649255 8.1461340079 2 0.3146524492 8.5621286884 3 0.3669824180 9.9860995758 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.776882197479722 @@ 3 2 -106.761594673800090 @@ 3 3 -106.709264704972156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7844 % Double Excitation Contribution : 7.2156 % ||T1||/||T2|| : 3.5859 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 | | 0.820065 | | 3 1 | 2 4 | 95 | | -0.451870 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.062701 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.065164 | | 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.058181 | | 3 1 1 1 | 8 26 1 3 | 8 138 | 26860 | -0.054306 | | 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | 0.057324 | | 1 1 3 1 | 33 25 1 3 | 173 137 | 26829 | -0.053772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.192649 Printed all double excitations greater than 0.053724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3146 % Double Excitation Contribution : 6.6854 % ||T1||/||T2|| : 3.7361 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 | | 0.745756 | | 1 3 | 3 1 | 143 | | -0.520817 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.061276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9117 Printed all single excitations greater than 0.193199 Printed all double excitations greater than 0.051712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5645 % Double Excitation Contribution : 7.4355 % ||T1||/||T2|| : 3.5283 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 | | 0.465311 | | 3 1 | 2 4 | 95 | | 0.793906 | | 3 1 | 4 4 | 97 | | 0.264969 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.058568 | | 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.060993 | | 3 1 1 1 | 2 27 3 3 | 64 139 | 27112 | 0.055437 | | 3 1 1 1 | 2 27 4 3 | 95 139 | 27143 | 0.057726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.192421 Printed all double excitations greater than 0.054536 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no.141 Start vector guessed from diagonal ... selected element no.142 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2983241233 8.1178123383 2 0.3129212931 8.5150215327 3 0.3660776788 9.9614803683 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.777922999718513 @@ 3 2 -106.763325829968807 @@ 3 3 -106.710169444230417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2345 % Double Excitation Contribution (+/-): 0.9290 % / 1.8365 % ||T1||/||T2|| : 5.9295 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 | | 0.830052 | | 3 1 | 2 4 | 95 | | -0.471131 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 27 25 2 3 | 58 137 | (-) 26714 | 0.006748 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | 0.008898 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.011233 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.010395 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.012789 | | 3 1 1 1 | 7 25 3 3 | 69 137 | (-) 26725 | 0.007189 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (+) 26734 | -0.007177 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.009392 | | 3 1 1 1 | 17 25 3 3 | 79 137 | (-) 26735 | -0.007339 | | 3 1 1 1 | 20 25 3 3 | 82 137 | (+) 26738 | 0.007194 | | 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.007454 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.015398 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.011259 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.015451 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.009461 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.031703 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.032995 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.012293 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.016625 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.024307 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.019467 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.022677 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.025496 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.029149 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.025356 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.027378 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.017014 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.018635 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.016779 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.017791 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.012558 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.013514 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.008901 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.009839 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.008126 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.008080 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (+) 26871 | -0.006860 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.007616 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.007696 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.008101 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.015513 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.016638 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.008950 | | 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.009276 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.012627 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.010689 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.015748 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.013261 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.010649 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.009323 | | 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007059 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.012154 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.007203 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.010529 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.012140 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.016088 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.012706 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.013391 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.010067 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.010779 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009271 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.009410 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | 0.006969 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007089 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.018849 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.011071 | | 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.017123 | | 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008876 | | 4 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.008257 | | 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.012715 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.013087 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.024432 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.022556 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.028971 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.027167 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.018605 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.017741 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.013473 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.009846 | | 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.008089 | | 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | 0.007612 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.006804 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.011946 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.022261 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.020765 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.026340 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.024937 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.016815 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.016451 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.012292 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.008717 | | 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | 0.007993 | | 4 2 1 1 | 7 8 4 4 | 55 101 | (+) 68711 | 0.006732 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.011289 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.009718 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.014255 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.012090 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.009747 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.008645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.197215 Printed all double excitations greater than 0.006652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7056 % Double Excitation Contribution (+/-): 0.7130 % / 1.5814 % ||T1||/||T2|| : 6.5257 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 | | 0.751753 | | 1 3 | 3 1 | 143 | | -0.531898 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.006229 | | 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.011435 | | 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.007335 | | 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | -0.012217 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.023012 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | -0.023727 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.014157 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | 0.008585 | | 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | -0.012448 | | 3 1 1 1 | 23 38 2 4 | 54 206 | (-) 40234 | 0.006906 | | 3 1 1 1 | 26 38 2 4 | 57 206 | (-) 40237 | -0.009689 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.011057 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.021233 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.018162 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.025895 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.021602 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.016998 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.014834 | | 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.010765 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | -0.008029 | | 3 1 1 1 | 8 38 4 4 | 101 206 | (-) 40281 | 0.007404 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.011733 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.022657 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.020581 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.028303 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.024599 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.019111 | | 3 1 1 1 | 31 38 4 4 | 124 206 | (-) 40304 | -0.006233 | | 3 1 1 1 | 13 41 1 4 | 13 209 | (-) 40781 | -0.007267 | | 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.008271 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.014824 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.015670 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.008824 | | 3 1 1 1 | 30 41 1 4 | 30 209 | (-) 40798 | -0.006354 | | 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | 0.008724 | | 3 1 1 1 | 10 41 2 4 | 41 209 | (-) 40809 | 0.006511 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.007135 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.014251 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.011403 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.018200 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.013816 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.012601 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010156 | | 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | -0.007335 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.007110 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.014301 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.012872 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.018986 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.015772 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.013776 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.011522 | | 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | -0.008188 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.006397 | | 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007338 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | -0.007845 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.016873 | | 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.012025 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | -0.009065 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.008452 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | -0.021920 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.014275 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | -0.009169 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.010500 | | 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.007236 | | 1 1 3 1 | 53 37 1 4 | 193 205 | (-) 40177 | -0.006278 | | 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | 0.006258 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007232 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.007067 | | 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.006320 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.019430 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.011631 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.008972 | | 1 1 3 1 | 25 56 1 4 | 165 224 | (+) 43873 | 0.006153 | | 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.012785 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.007839 | | 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | -0.011837 | | 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | 0.008289 | | 3 2 1 2 | 21 15 3 1 | 83 239 | (+) 46731 | 0.006353 | | 3 2 1 2 | 30 18 4 1 | 123 242 | (+) 47359 | 0.006611 | | 3 2 1 2 | 1 23 1 1 | 1 247 | (+) 48217 | -0.009220 | | 3 2 1 2 | 3 23 1 1 | 3 247 | (+) 48219 | 0.006189 | | 3 2 1 2 | 4 24 2 1 | 35 248 | (-) 48447 | 0.006229 | | 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | 0.008155 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.018220 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.011363 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.022825 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.015307 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.019913 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.012601 | | 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.010112 | | 4 1 1 2 | 9 44 4 1 | 57 168 | (+) 77155 | -0.006870 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.015479 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.011302 | | 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | -0.007630 | | 3 1 2 2 | 19 50 1 1 | 83 174 | (+) 77937 | 0.006891 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.009428 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.016523 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.010174 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.013760 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.009384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9304 Printed all single excitations greater than 0.197692 Printed all double excitations greater than 0.006059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0799 % Double Excitation Contribution (+/-): 1.0055 % / 1.9145 % ||T1||/||T2|| : 5.7659 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 | | 0.490825 | | 3 1 | 2 4 | 95 | | 0.801835 | | 3 1 | 4 4 | 97 | | 0.278580 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.007044 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.007963 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.010253 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.007921 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.010065 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.006958 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.021126 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.021332 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.008058 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.025659 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.016569 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.013515 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.015296 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.018829 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.018030 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.016403 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.017976 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.009827 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.011091 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.010104 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.011155 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.007528 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.008496 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.014480 | | 3 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.010253 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.014500 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.008197 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.029263 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.030786 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.017208 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.010866 | | 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.016371 | | 3 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.008197 | | 3 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.008268 | | 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.011981 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.012121 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.023057 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.020550 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.027924 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.024908 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.018368 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.016792 | | 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | 0.012687 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.009375 | | 3 1 1 1 | 15 27 3 3 | 77 139 | (-) 27125 | 0.007567 | | 3 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.007264 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.013645 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.021628 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.020447 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.020802 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.020138 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.027988 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.023417 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.025011 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.016708 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.018520 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.016071 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.016910 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | -0.012064 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | 0.012703 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | 0.008620 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.009311 | | 3 1 1 1 | 15 27 4 3 | 108 139 | (+) 27156 | -0.007620 | | 3 1 1 1 | 15 27 4 3 | 108 139 | (-) 27156 | 0.007564 | | 3 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.007258 | | 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.007877 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.008355 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.008366 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.012583 | | 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.010533 | | 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.007989 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.008688 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.015662 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.015230 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.017908 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.017902 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.011092 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.011160 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.008474 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (+) 27004 | 0.008402 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.010614 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (+) 27010 | 0.009860 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.012139 | | 1 1 3 1 | 19 26 1 3 | 159 138 | (-) 27011 | 0.006853 | | 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | 0.008860 | | 1 1 3 1 | 29 26 1 3 | 169 138 | (-) 27021 | -0.007036 | | 1 1 3 1 | 32 26 1 3 | 172 138 | (+) 27024 | 0.006988 | | 1 1 3 1 | 35 26 1 3 | 175 138 | (-) 27027 | -0.007051 | | 1 1 3 1 | 51 29 1 3 | 191 141 | (-) 27631 | -0.006865 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.008018 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.014465 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.014119 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.016334 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.016505 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.009909 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.010341 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.007713 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.011117 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.020861 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.018925 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.025245 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.022803 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.016669 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.015545 | | 2 2 3 1 | 25 9 1 4 | 120 102 | (+) 68902 | 0.011598 | | 2 2 3 1 | 27 9 1 4 | 122 102 | (+) 68904 | -0.008335 | | 2 2 3 1 | 29 9 1 4 | 124 102 | (+) 68906 | 0.007446 | | 2 2 3 1 | 30 12 1 4 | 125 105 | (+) 69285 | -0.007277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197058 Printed all double excitations greater than 0.006835 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 96 Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3854600100 10.4889004309 2 0.3867075645 10.5228481151 3 0.4027485179 10.9593446600 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.690787112977759 @@ 4 2 -106.689539558500201 @@ 4 3 -106.673498605143521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2697 % Double Excitation Contribution : 6.7303 % ||T1||/||T2|| : 3.7226 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 | | 0.578545 | | 2 3 | 2 1 | 97 | | -0.324413 | | 3 2 | 1 1 | 65 | | 0.578545 | | 3 2 | 2 1 | 66 | | -0.324413 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.014322 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.016284 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.011357 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.021895 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.038614 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.035181 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.044686 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.040812 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.028021 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.010848 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.026380 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.018836 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.013719 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013425 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.019646 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034363 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.031227 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.039281 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.036188 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.024271 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.023202 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.016900 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012220 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.011794 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.012622 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.020916 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.016929 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.024378 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.019767 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.015852 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.013718 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.010996 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.037693 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.038183 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.024047 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.012164 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.019020 | | 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | 0.015436 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.019646 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.034363 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.031227 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.039281 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.036188 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.024271 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.023202 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.017915 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.018752 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.011009 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.013718 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.018949 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.013475 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.018808 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.010996 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.037693 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.038183 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.024047 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.012164 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011656 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.019244 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.014972 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.022191 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.017444 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.014082 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.012129 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.014322 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.016284 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.011357 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.016900 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.012220 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.011794 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.021895 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.038614 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.035181 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.044686 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.040812 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.028021 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.010848 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.026380 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.011656 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.019244 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.014972 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.022191 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.017444 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.014082 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.019020 | | 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | 0.015436 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.017915 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.018752 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.011009 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.018949 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.013475 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.018808 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.018836 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.013719 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013425 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.012129 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012622 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.020916 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.016929 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.024378 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.019767 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.015852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.193152 Printed all double excitations greater than 0.010377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4253 % Double Excitation Contribution : 6.5747 % ||T1||/||T2|| : 3.7696 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 | | -0.581797 | | 2 3 | 2 1 | 97 | | 0.320907 | | 3 2 | 1 1 | 65 | | 0.581797 | | 3 2 | 2 1 | 66 | | -0.320907 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.014409 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.016384 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.011425 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.019457 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.037577 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.034986 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.044638 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.041002 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.028130 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.010919 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.026524 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.018941 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.013796 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013502 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.019457 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.034248 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.031282 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.039455 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.036475 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.024523 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.023419 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.017072 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.012355 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.011896 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.018271 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.015913 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.023484 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.019391 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.015566 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.013523 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | 0.011076 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.037959 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.038433 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.024205 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.012239 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.019137 | | 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | -0.015529 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.019457 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.034248 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.031282 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.039455 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.036475 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.024523 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.023419 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.017720 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.018537 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.010873 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.013523 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.019091 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.013577 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.018947 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.011076 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.037959 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.038433 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.024205 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.012239 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.011025 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.018271 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.014631 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.021604 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.017362 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.014093 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.012101 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.014409 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.016384 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.011425 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.017072 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.012355 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.011896 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.019457 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.037577 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.034986 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.044638 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.041002 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.028130 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.010919 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.026524 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.011025 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.018271 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.014631 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.021604 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.017362 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.014093 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.019137 | | 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | 0.015529 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.017720 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.018537 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.010873 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.019091 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.013577 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.018947 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.018941 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.013796 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.013502 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.012101 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.018271 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.015913 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.023484 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.019391 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.015566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.193314 Printed all double excitations greater than 0.010256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7230 % Double Excitation Contribution : 7.2770 % ||T1||/||T2|| : 3.5696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.950957 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.069568 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.073678 | | 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | 0.065953 | | 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | -0.061878 | | 3 1 2 1 | 30 55 1 2 | 94 111 | 52370 | 0.055172 | | 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | 0.065953 | | 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | -0.061878 | | 2 1 3 1 | 30 55 1 2 | 125 111 | 52401 | 0.055172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.192586 Printed all double excitations greater than 0.053952 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 96 Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3834708108 10.4347715650 2 0.3864564065 10.5160137585 3 0.4030414650 10.9673161571 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.692776312256854 @@ 4 2 -106.689790716490492 @@ 4 3 -106.673205658004647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6103 % Double Excitation Contribution (+/-): 0.7501 % / 1.6395 % ||T1||/||T2|| : 6.3911 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 | | 0.579593 | | 2 3 | 2 1 | 97 | | -0.342600 | | 3 2 | 1 1 | 65 | | 0.579593 | | 3 2 | 2 1 | 66 | | -0.342600 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (+) 56840 | 0.006248 | | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.007154 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | 0.006966 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.008137 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009473 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018432 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.017243 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.022097 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.020360 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.014022 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013208 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.009441 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006884 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006724 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008350 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011126 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016311 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.013002 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.015269 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.017119 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.019399 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.016822 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.018051 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.011287 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.012147 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.010970 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011617 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.008105 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.008472 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.009270 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.008358 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012237 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.010370 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008327 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007245 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.017318 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.018801 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.017765 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.019059 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.010963 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.012003 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.008990 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.009505 | | 4 1 1 1 | 9 50 2 4 | 25 218 | (+) 65783 | 0.007340 | | 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | -0.007712 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.008350 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.016311 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.015269 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.019399 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.018051 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.012147 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.011617 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.008648 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.009406 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.009162 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.009845 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007245 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008431 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.009457 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.006719 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.008414 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.009391 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.017318 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.018801 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.017765 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.019059 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.010963 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.012003 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.008381 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.007323 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008389 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.011079 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.008629 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.009142 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.006930 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007395 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006278 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006405 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (+) 65706 | 0.006248 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.007154 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | 0.006966 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.008137 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.008472 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.009473 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.018432 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.017243 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.022097 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.020360 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.014022 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.013208 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.011126 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.008381 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.007323 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011079 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.009142 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007395 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.008990 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.009505 | | 2 1 3 1 | 10 35 1 3 | 105 147 | (+) 56917 | 0.007340 | | 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | -0.007712 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.008648 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.009406 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.009162 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.009845 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.008431 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.009457 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.006719 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.008414 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.009391 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.009441 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.006884 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006724 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006405 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.009270 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.008358 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.012237 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.010370 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008327 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.013002 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.017119 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008389 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.016822 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.008629 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.011287 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.006930 | | 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | 0.008105 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.010970 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.197596 Printed all double excitations greater than 0.006183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4975 % Double Excitation Contribution (+/-): 0.7816 % / 1.7209 % ||T1||/||T2|| : 6.2418 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 | | -0.593349 | | 2 3 | 2 1 | 97 | | 0.328950 | | 3 2 | 1 1 | 65 | | 0.593349 | | 3 2 | 2 1 | 66 | | -0.328950 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (+) 56840 | 0.006415 | | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.007347 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | 0.007151 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.008354 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.011072 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.019645 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.017979 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.022888 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.020964 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.014425 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013572 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.009699 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.007069 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006902 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008763 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011820 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.016975 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.013671 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.015806 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.017908 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.019981 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.017531 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.018526 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.011693 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.012416 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.011340 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011893 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.008382 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.008665 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010203 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.008489 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.012172 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.010073 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008115 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007006 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.017821 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.019353 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.018256 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.019589 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.011276 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.012339 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.009230 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.009758 | | 4 1 1 1 | 9 50 2 4 | 25 218 | (+) 65783 | -0.007537 | | 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | 0.007917 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.008763 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.016975 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.015806 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.019981 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.018526 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.012416 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011893 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.008337 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.009079 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.008834 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.009499 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007006 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008670 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.009724 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.006918 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.008653 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.009657 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.017821 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.019353 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.018256 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.019589 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.011276 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.012339 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.008516 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.007162 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008529 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010926 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.008606 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.008760 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.006962 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007079 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (+) 65706 | -0.006415 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.007347 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | -0.007151 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.008354 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.008665 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.011072 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.019645 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.017979 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.022888 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.020964 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.014425 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013572 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.011820 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.008516 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.007162 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.010926 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.008760 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.007079 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.009230 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.009758 | | 2 1 3 1 | 10 35 1 3 | 105 147 | (+) 56917 | 0.007537 | | 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | -0.007917 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.008337 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.009079 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.008834 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.009499 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.008670 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.009724 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.006918 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | -0.008653 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.009657 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.009699 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.007069 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006902 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.010203 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.008489 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.012172 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.010073 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.008115 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.013671 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.017908 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008529 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.017531 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.008606 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.011693 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.006962 | | 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | -0.008382 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.011340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.197482 Printed all double excitations greater than 0.006328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0961 % Double Excitation Contribution (+/-): 1.0108 % / 1.8932 % ||T1||/||T2|| : 5.7824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.973201 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.035595 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.037675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197075 Printed all double excitations greater than 0.034082 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 : -107.0762471230214459 Iter. 1: Coupled cluster CCSD energy : -107.0704715638786411 Iter. 2: Coupled cluster CCSD energy : -107.0737796496933498 Iter. 3: Coupled cluster CCSD energy : -107.0753225382785843 Iter. 4: Coupled cluster CCSD energy : -107.0752159380107571 Iter. 5: Coupled cluster CCSD energy : -107.0751595900902799 Iter. 6: Coupled cluster CCSD energy : -107.0751492086322827 Iter. 7: Coupled cluster CCSD energy : -107.0751425969505561 Iter. 8: Coupled cluster CCSD energy : -107.0751422369511943 Iter. 9: Coupled cluster CCSD energy : -107.0751439088159458 Iter. 10: Coupled cluster CCSD energy : -107.0751438903653678 Iter. 11: Coupled cluster CCSD energy : -107.0751440399293557 Iter. 12: Coupled cluster CCSD energy : -107.0751441504237818 Iter. 13: Coupled cluster CCSD energy : -107.0751441438359564 CCSD energy converged to within 0.10D-07 is -107.075144143836 Final 2-norm of the CC vector function: 1.09906562D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.7011215957 Total RSTAR energy: -107.0762471230 Total CCSD energy: -107.0751441438 +--------------------------------------------+ ! 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 0.2620910811 7.1318611049 2 0.3452800691 9.3955486191 3 0.3806190892 10.3571722751 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.813053062769640 @@ 1 2 -106.729864074780295 @@ 1 3 -106.694525054590031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5694 % Double Excitation Contribution : 4.4306 % ||T1||/||T2|| : 4.6444 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 | | 0.723470 | | 1 1 | 3 4 | 171 | | -0.545419 | | 1 1 | 6 4 | 174 | | -0.216709 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 28 1 4 3 | 196 113 | 19223 | -0.008761 | | 1 1 1 1 | 29 1 4 3 | 197 113 | 19419 | -0.010198 | | 1 1 1 1 | 1 4 4 3 | 169 116 | 14312 | -0.009521 | | 1 1 1 1 | 1 8 4 3 | 169 120 | 14316 | 0.016045 | | 1 1 1 1 | 3 8 4 3 | 171 120 | 14655 | -0.012146 | | 1 1 1 1 | 1 14 4 3 | 169 126 | 14322 | 0.018865 | | 1 1 1 1 | 3 14 4 3 | 171 126 | 14661 | -0.014265 | | 1 1 1 1 | 1 15 4 3 | 169 127 | 14323 | -0.010641 | | 1 1 1 1 | 1 24 4 3 | 169 136 | 14332 | -0.013977 | | 1 1 1 1 | 3 24 4 3 | 171 136 | 14671 | 0.010337 | | 1 1 1 1 | 1 25 4 3 | 169 137 | 14333 | 0.011209 | | 1 1 1 1 | 3 25 4 3 | 171 137 | 14672 | -0.008684 | | 1 1 1 1 | 1 31 4 3 | 169 143 | 14339 | 0.011458 | | 1 1 1 1 | 3 31 4 3 | 171 143 | 14678 | -0.008422 | | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.013046 | | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.012223 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.024095 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.035963 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.042035 | | 1 1 1 1 | 16 1 4 4 | 184 169 | 17005 | -0.026055 | | 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | -0.016354 | | 1 1 1 1 | 21 1 4 4 | 189 169 | 17935 | 0.025526 | | 1 1 1 1 | 24 1 4 4 | 192 169 | 18505 | -0.013886 | | 1 1 1 1 | 26 1 4 4 | 194 169 | 18890 | -0.013722 | | 1 1 1 1 | 28 1 4 4 | 196 169 | 19279 | -0.009603 | | 1 1 1 1 | 29 1 4 4 | 197 169 | 19475 | 0.020061 | | 1 1 1 1 | 33 1 4 4 | 201 169 | 20269 | 0.008956 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.009419 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.008556 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.010950 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.027634 | | 1 1 1 1 | 13 3 4 4 | 181 171 | 16461 | -0.031196 | | 1 1 1 1 | 16 3 4 4 | 184 171 | 17007 | 0.018351 | | 1 1 1 1 | 18 3 4 4 | 186 171 | 17376 | 0.012907 | | 1 1 1 1 | 21 3 4 4 | 189 171 | 17937 | -0.019532 | | 1 1 1 1 | 24 3 4 4 | 192 171 | 18507 | 0.009793 | | 1 1 1 1 | 26 3 4 4 | 194 171 | 18892 | 0.011168 | | 1 1 1 1 | 29 3 4 4 | 197 171 | 19477 | -0.014765 | | 1 1 1 1 | 13 6 4 4 | 181 174 | 16464 | -0.011399 | | 1 1 1 1 | 13 7 4 4 | 181 175 | 16465 | -0.010319 | | 2 1 2 1 | 16 1 1 3 | 240 113 | 28793 | 0.009576 | | 2 1 2 1 | 17 1 1 3 | 241 113 | 29033 | 0.008822 | | 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.012288 | | 2 1 2 1 | 2 1 1 4 | 226 169 | 25594 | 0.025236 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.023487 | | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.034859 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.033264 | | 2 1 2 1 | 8 1 1 4 | 232 169 | 26965 | 0.026713 | | 2 1 2 1 | 10 1 1 4 | 234 169 | 27430 | 0.025432 | | 2 1 2 1 | 13 1 1 4 | 237 169 | 28135 | -0.019738 | | 2 1 2 1 | 15 1 1 4 | 239 169 | 28610 | 0.015099 | | 2 1 2 1 | 17 1 1 4 | 241 169 | 29089 | -0.011436 | | 2 1 2 1 | 18 1 1 4 | 242 169 | 29330 | -0.012321 | | 2 1 2 1 | 1 3 1 4 | 225 171 | 25371 | 0.009022 | | 2 1 2 1 | 2 3 1 4 | 226 171 | 25596 | -0.018944 | | 2 1 2 1 | 3 3 1 4 | 227 171 | 25822 | -0.016925 | | 2 1 2 1 | 4 3 1 4 | 228 171 | 26049 | -0.026877 | | 2 1 2 1 | 7 3 1 4 | 231 171 | 26736 | 0.023984 | | 2 1 2 1 | 8 3 1 4 | 232 171 | 26967 | -0.021403 | | 2 1 2 1 | 10 3 1 4 | 234 171 | 27432 | -0.019125 | | 2 1 2 1 | 13 3 1 4 | 237 171 | 28137 | 0.014764 | | 2 1 2 1 | 15 3 1 4 | 239 171 | 28612 | -0.011563 | | 2 1 2 1 | 18 3 1 4 | 242 171 | 29332 | 0.009377 | | 2 1 2 1 | 4 6 1 4 | 228 174 | 26052 | -0.011927 | | 2 1 2 1 | 7 6 1 4 | 231 174 | 26739 | 0.008657 | | 2 1 2 1 | 8 6 1 4 | 232 174 | 26970 | -0.010337 | | 3 1 3 1 | 16 1 1 3 | 271 113 | 36698 | 0.009576 | | 3 1 3 1 | 17 1 1 3 | 272 113 | 36969 | 0.008822 | | 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.012288 | | 3 1 3 1 | 2 1 1 4 | 257 169 | 33065 | 0.025236 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.023487 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.034859 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.033264 | | 3 1 3 1 | 8 1 1 4 | 263 169 | 34622 | 0.026713 | | 3 1 3 1 | 10 1 1 4 | 265 169 | 35149 | 0.025432 | | 3 1 3 1 | 13 1 1 4 | 268 169 | 35947 | -0.019738 | | 3 1 3 1 | 15 1 1 4 | 270 169 | 36484 | 0.015099 | | 3 1 3 1 | 17 1 1 4 | 272 169 | 37025 | -0.011436 | | 3 1 3 1 | 18 1 1 4 | 273 169 | 37297 | -0.012321 | | 3 1 3 1 | 1 3 1 4 | 256 171 | 32811 | 0.009022 | | 3 1 3 1 | 2 3 1 4 | 257 171 | 33067 | -0.018944 | | 3 1 3 1 | 3 3 1 4 | 258 171 | 33324 | -0.016925 | | 3 1 3 1 | 4 3 1 4 | 259 171 | 33582 | -0.026877 | | 3 1 3 1 | 7 3 1 4 | 262 171 | 34362 | 0.023984 | | 3 1 3 1 | 8 3 1 4 | 263 171 | 34624 | -0.021403 | | 3 1 3 1 | 10 3 1 4 | 265 171 | 35151 | -0.019125 | | 3 1 3 1 | 13 3 1 4 | 268 171 | 35949 | 0.014764 | | 3 1 3 1 | 15 3 1 4 | 270 171 | 36486 | -0.011563 | | 3 1 3 1 | 18 3 1 4 | 273 171 | 37299 | 0.009377 | | 3 1 3 1 | 4 6 1 4 | 259 174 | 33585 | -0.011927 | | 3 1 3 1 | 7 6 1 4 | 262 174 | 34365 | 0.008657 | | 3 1 3 1 | 8 6 1 4 | 263 174 | 34627 | -0.010337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.195519 Printed all double excitations greater than 0.008420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6230 % Double Excitation Contribution : 4.3770 % ||T1||/||T2|| : 4.6740 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 | | 0.811755 | | 1 1 | 4 4 | 172 | | -0.416027 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.041869 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.049726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9145 Printed all single excitations greater than 0.195574 Printed all double excitations greater than 0.041843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6979 % Double Excitation Contribution : 4.3021 % ||T1||/||T2|| : 4.7164 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 | | 0.645344 | | 1 1 | 3 4 | 171 | | 0.638588 | | 1 1 | 6 4 | 174 | | 0.272373 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 29 1 4 3 | 197 113 | 19419 | -0.008718 | | 1 1 1 1 | 29 3 4 3 | 197 115 | 19421 | -0.008874 | | 1 1 1 1 | 3 4 4 3 | 171 116 | 14651 | -0.008431 | | 1 1 1 1 | 1 8 4 3 | 169 120 | 14316 | 0.014129 | | 1 1 1 1 | 3 8 4 3 | 171 120 | 14655 | 0.014144 | | 1 1 1 1 | 1 14 4 3 | 169 126 | 14322 | 0.016705 | | 1 1 1 1 | 3 14 4 3 | 171 126 | 14661 | 0.016613 | | 1 1 1 1 | 1 15 4 3 | 169 127 | 14323 | -0.009265 | | 1 1 1 1 | 3 15 4 3 | 171 127 | 14662 | -0.009421 | | 1 1 1 1 | 1 24 4 3 | 169 136 | 14332 | -0.012881 | | 1 1 1 1 | 3 24 4 3 | 171 136 | 14671 | -0.012494 | | 1 1 1 1 | 1 25 4 3 | 169 137 | 14333 | 0.009554 | | 1 1 1 1 | 3 25 4 3 | 171 137 | 14672 | 0.009827 | | 1 1 1 1 | 1 31 4 3 | 169 143 | 14339 | 0.010649 | | 1 1 1 1 | 3 31 4 3 | 171 143 | 14678 | 0.010267 | | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.011544 | | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.009957 | | 1 1 1 1 | 6 1 4 4 | 174 169 | 15220 | -0.014893 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.027664 | | 1 1 1 1 | 9 1 4 4 | 177 169 | 15745 | 0.008383 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.038486 | | 1 1 1 1 | 16 1 4 4 | 184 169 | 17005 | -0.026081 | | 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | -0.013499 | | 1 1 1 1 | 21 1 4 4 | 189 169 | 17935 | 0.022223 | | 1 1 1 1 | 24 1 4 4 | 192 169 | 18505 | -0.013818 | | 1 1 1 1 | 26 1 4 4 | 194 169 | 18890 | -0.010763 | | 1 1 1 1 | 29 1 4 4 | 197 169 | 19475 | 0.018587 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.009149 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.012018 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.032709 | | 1 1 1 1 | 13 3 4 4 | 181 171 | 16461 | 0.037537 | | 1 1 1 1 | 16 3 4 4 | 184 171 | 17007 | -0.023974 | | 1 1 1 1 | 18 3 4 4 | 186 171 | 17376 | -0.014056 | | 1 1 1 1 | 21 3 4 4 | 189 171 | 17937 | 0.022439 | | 1 1 1 1 | 24 3 4 4 | 192 171 | 18507 | -0.012730 | | 1 1 1 1 | 26 3 4 4 | 194 171 | 18892 | -0.011630 | | 1 1 1 1 | 29 3 4 4 | 197 171 | 19477 | 0.018003 | | 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | 0.010061 | | 1 1 1 1 | 13 6 4 4 | 181 174 | 16464 | 0.015381 | | 1 1 1 1 | 16 6 4 4 | 184 174 | 17010 | -0.009410 | | 1 1 1 1 | 21 6 4 4 | 189 174 | 17940 | 0.009815 | | 1 1 1 1 | 13 7 4 4 | 181 175 | 16465 | 0.010430 | | 2 1 2 1 | 16 1 1 3 | 240 113 | 28793 | 0.008772 | | 2 1 2 1 | 16 3 1 3 | 240 115 | 28795 | 0.008502 | | 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.011740 | | 2 1 2 1 | 2 1 1 4 | 226 169 | 25594 | 0.023034 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.022730 | | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.030100 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.031924 | | 2 1 2 1 | 8 1 1 4 | 232 169 | 26965 | 0.021340 | | 2 1 2 1 | 10 1 1 4 | 234 169 | 27430 | 0.022791 | | 2 1 2 1 | 13 1 1 4 | 237 169 | 28135 | -0.017818 | | 2 1 2 1 | 15 1 1 4 | 239 169 | 28610 | 0.013124 | | 2 1 2 1 | 17 1 1 4 | 241 169 | 29089 | -0.010777 | | 2 1 2 1 | 18 1 1 4 | 242 169 | 29330 | -0.010843 | | 2 1 2 1 | 1 3 1 4 | 225 171 | 25371 | -0.010858 | | 2 1 2 1 | 2 3 1 4 | 226 171 | 25596 | 0.022042 | | 2 1 2 1 | 3 3 1 4 | 227 171 | 25822 | 0.021265 | | 2 1 2 1 | 4 3 1 4 | 228 171 | 26049 | 0.030055 | | 2 1 2 1 | 7 3 1 4 | 231 171 | 26736 | -0.030141 | | 2 1 2 1 | 8 3 1 4 | 232 171 | 26967 | 0.022693 | | 2 1 2 1 | 10 3 1 4 | 234 171 | 27432 | 0.022537 | | 2 1 2 1 | 13 3 1 4 | 237 171 | 28137 | -0.017525 | | 2 1 2 1 | 15 3 1 4 | 239 171 | 28612 | 0.013255 | | 2 1 2 1 | 17 3 1 4 | 241 171 | 29091 | -0.010336 | | 2 1 2 1 | 18 3 1 4 | 242 171 | 29332 | -0.010848 | | 2 1 2 1 | 2 6 1 4 | 226 174 | 25599 | 0.009784 | | 2 1 2 1 | 3 6 1 4 | 227 174 | 25825 | 0.008551 | | 2 1 2 1 | 4 6 1 4 | 228 174 | 26052 | 0.013624 | | 2 1 2 1 | 7 6 1 4 | 231 174 | 26739 | -0.011988 | | 2 1 2 1 | 8 6 1 4 | 232 174 | 26970 | 0.010853 | | 2 1 2 1 | 10 6 1 4 | 234 174 | 27435 | 0.009638 | | 2 1 2 1 | 4 7 1 4 | 228 175 | 26053 | 0.008456 | | 3 1 3 1 | 16 1 1 3 | 271 113 | 36698 | 0.008772 | | 3 1 3 1 | 16 3 1 3 | 271 115 | 36700 | 0.008502 | | 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.011740 | | 3 1 3 1 | 2 1 1 4 | 257 169 | 33065 | 0.023034 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.022730 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.030100 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.031924 | | 3 1 3 1 | 8 1 1 4 | 263 169 | 34622 | 0.021340 | | 3 1 3 1 | 10 1 1 4 | 265 169 | 35149 | 0.022791 | | 3 1 3 1 | 13 1 1 4 | 268 169 | 35947 | -0.017818 | | 3 1 3 1 | 15 1 1 4 | 270 169 | 36484 | 0.013124 | | 3 1 3 1 | 17 1 1 4 | 272 169 | 37025 | -0.010777 | | 3 1 3 1 | 18 1 1 4 | 273 169 | 37297 | -0.010843 | | 3 1 3 1 | 1 3 1 4 | 256 171 | 32811 | -0.010858 | | 3 1 3 1 | 2 3 1 4 | 257 171 | 33067 | 0.022042 | | 3 1 3 1 | 3 3 1 4 | 258 171 | 33324 | 0.021265 | | 3 1 3 1 | 4 3 1 4 | 259 171 | 33582 | 0.030055 | | 3 1 3 1 | 7 3 1 4 | 262 171 | 34362 | -0.030141 | | 3 1 3 1 | 8 3 1 4 | 263 171 | 34624 | 0.022693 | | 3 1 3 1 | 10 3 1 4 | 265 171 | 35151 | 0.022537 | | 3 1 3 1 | 13 3 1 4 | 268 171 | 35949 | -0.017525 | | 3 1 3 1 | 15 3 1 4 | 270 171 | 36486 | 0.013255 | | 3 1 3 1 | 17 3 1 4 | 272 171 | 37027 | -0.010336 | | 3 1 3 1 | 18 3 1 4 | 273 171 | 37299 | -0.010848 | | 3 1 3 1 | 2 6 1 4 | 257 174 | 33070 | 0.009784 | | 3 1 3 1 | 3 6 1 4 | 258 174 | 33327 | 0.008551 | | 3 1 3 1 | 4 6 1 4 | 259 174 | 33585 | 0.013624 | | 3 1 3 1 | 7 6 1 4 | 262 174 | 34365 | -0.011988 | | 3 1 3 1 | 8 6 1 4 | 263 174 | 34627 | 0.010853 | | 3 1 3 1 | 10 6 1 4 | 265 174 | 35154 | 0.009638 | | 3 1 3 1 | 4 7 1 4 | 259 175 | 33586 | 0.008456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.195651 Printed all double excitations greater than 0.008297 -------------------------- 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 0.2573545031 7.0029722619 2 0.3402876788 9.2596987703 3 0.3796818682 10.3316691930 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.817789640742120 @@ 1 2 -106.734856465013877 @@ 1 3 -106.695462275642569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4789 % Double Excitation Contribution (+/-): 0.4439 % / 1.0773 % ||T1||/||T2|| : 8.0461 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 | | 0.721223 | | 1 1 | 3 4 | 171 | | -0.556167 | | 1 1 | 6 4 | 174 | | -0.212606 | | 1 1 | 7 4 | 175 | | -0.208397 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | -0.005396 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.006539 | | 1 1 1 1 | 28 1 4 3 | 196 113 | (+) 19223 | -0.005362 | | 1 1 1 1 | 29 1 4 3 | 197 113 | (-) 19419 | -0.005083 | | 1 1 1 1 | 14 3 4 3 | 182 115 | (+) 16586 | 0.004994 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.007800 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.005936 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.009292 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.007132 | | 1 1 1 1 | 1 15 4 3 | 169 127 | (-) 14323 | 0.005308 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.006908 | | 1 1 1 1 | 3 24 4 3 | 171 136 | (-) 14671 | -0.005202 | | 1 1 1 1 | 1 25 4 3 | 169 137 | (-) 14333 | -0.005597 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | -0.005674 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.006383 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.014516 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.020307 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.012952 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.007933 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.012565 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.006944 | | 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.006829 | | 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | 0.009946 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | 0.005170 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.010261 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.015113 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.009308 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.006272 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.009732 | | 1 1 1 1 | 24 3 4 4 | 192 171 | (-) 18507 | 0.005054 | | 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | 0.005664 | | 1 1 1 1 | 29 3 4 4 | 197 171 | (-) 19477 | -0.007463 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.005301 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.005489 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.005006 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.006335 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.010235 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.012996 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.009806 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.011822 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.014197 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.017801 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.013567 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.016663 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.010883 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.013541 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.010353 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.012752 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.007825 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.009883 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.005850 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.007553 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.005703 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | -0.006157 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.007451 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.010145 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.007024 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.008769 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.010839 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.014198 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.009755 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.012338 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.008872 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.011161 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.007871 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.009835 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (+) 28137 | 0.005914 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | 0.007580 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | -0.005924 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.005981 | | 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | -0.005204 | | 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | -0.005209 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.005006 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.006335 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.010235 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.012996 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.009806 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.011822 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.014197 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.017801 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.013567 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.016663 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.010883 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.013541 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.010353 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.012752 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.007825 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.009883 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.005850 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.007553 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.005703 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | -0.006157 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.007451 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.010145 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.007024 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.008769 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.010839 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.014198 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.009755 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.012338 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.008872 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.011161 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.007871 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.009835 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (+) 35949 | 0.005914 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | 0.007580 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | -0.005924 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.005981 | | 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | -0.005204 | | 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | -0.005209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.004933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4925 % Double Excitation Contribution (+/-): 0.4498 % / 1.0577 % ||T1||/||T2|| : 8.0829 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 | | 0.789749 | | 1 1 | 4 4 | 172 | | -0.429056 | | 1 1 | 6 4 | 174 | | -0.219014 | | 1 1 | 7 4 | 175 | | 0.215278 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 3 | 176 114 | (+) 15514 | -0.005698 | | 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | -0.007068 | | 1 1 1 1 | 24 2 4 3 | 192 114 | (+) 18450 | 0.005027 | | 1 1 1 1 | 28 2 4 3 | 196 114 | (+) 19224 | -0.005593 | | 1 1 1 1 | 29 2 4 3 | 197 114 | (-) 19420 | -0.005231 | | 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | -0.008494 | | 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | -0.010135 | | 1 1 1 1 | 4 14 4 3 | 172 126 | (-) 14832 | 0.005416 | | 1 1 1 1 | 2 15 4 3 | 170 127 | (-) 14492 | 0.005674 | | 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | 0.007895 | | 1 1 1 1 | 2 25 4 3 | 170 137 | (-) 14502 | -0.005837 | | 1 1 1 1 | 2 31 4 3 | 170 143 | (-) 14508 | -0.006518 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007591 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.008031 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.016894 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.023300 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | -0.016295 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.008067 | | 1 1 1 1 | 21 2 4 4 | 189 170 | (-) 17936 | 0.013510 | | 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | -0.008512 | | 1 1 1 1 | 26 2 4 4 | 194 170 | (-) 18891 | -0.006377 | | 1 1 1 1 | 29 2 4 4 | 197 170 | (-) 19476 | 0.011570 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.004992 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | -0.008373 | | 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | -0.012073 | | 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | 0.008242 | | 1 1 1 1 | 21 4 4 4 | 189 172 | (-) 17938 | -0.007315 | | 1 1 1 1 | 29 4 4 4 | 197 172 | (-) 19478 | -0.006125 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.005954 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.005480 | | 1 1 1 1 | 16 7 4 4 | 184 175 | (-) 17011 | -0.005338 | | 2 1 2 1 | 16 2 1 3 | 240 114 | (-) 28794 | 0.005355 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.005805 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.006729 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.011399 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.013234 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.011542 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.013710 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.014583 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.017449 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.016387 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.019578 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | 0.009871 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | 0.012435 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | 0.011387 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | 0.013850 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.008694 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.010827 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (+) 28611 | 0.006065 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | 0.007930 | | 2 1 2 1 | 17 2 1 4 | 241 170 | (+) 29090 | -0.006026 | | 2 1 2 1 | 17 2 1 4 | 241 170 | (-) 29090 | -0.006732 | | 2 1 2 1 | 18 2 1 4 | 242 170 | (-) 29331 | -0.006518 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.006113 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.007198 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.005233 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.007234 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | -0.008075 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | -0.009633 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | 0.008147 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | 0.010386 | | 2 1 2 1 | 8 4 1 4 | 232 172 | (+) 26968 | -0.005639 | | 2 1 2 1 | 8 4 1 4 | 232 172 | (-) 26968 | -0.007004 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (+) 27433 | -0.006022 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | -0.007441 | | 2 1 2 1 | 13 4 1 4 | 237 172 | (-) 28138 | 0.005858 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (+) 26739 | 0.004970 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.005320 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | -0.005709 | | 3 1 3 1 | 16 2 1 3 | 271 114 | (-) 36699 | 0.005355 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.005805 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.006729 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.011399 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.013234 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.011542 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.013710 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.014583 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.017449 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.016387 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.019578 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | 0.009871 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | 0.012435 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | 0.011387 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | 0.013850 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.008694 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.010827 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (+) 36485 | 0.006065 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | 0.007930 | | 3 1 3 1 | 17 2 1 4 | 272 170 | (+) 37026 | -0.006026 | | 3 1 3 1 | 17 2 1 4 | 272 170 | (-) 37026 | -0.006732 | | 3 1 3 1 | 18 2 1 4 | 273 170 | (-) 37298 | -0.006518 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.006113 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.007198 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.005233 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.007234 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | -0.008075 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | -0.009633 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | 0.008147 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | 0.010386 | | 3 1 3 1 | 8 4 1 4 | 263 172 | (+) 34625 | -0.005639 | | 3 1 3 1 | 8 4 1 4 | 263 172 | (-) 34625 | -0.007004 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (+) 35152 | -0.006022 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | -0.007441 | | 3 1 3 1 | 13 4 1 4 | 268 172 | (-) 35950 | 0.005858 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (+) 34365 | 0.004970 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.005320 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | -0.005709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.198487 Printed all double excitations greater than 0.004911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4241 % Double Excitation Contribution (+/-): 0.4699 % / 1.1060 % ||T1||/||T2|| : 7.9028 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 | | 0.663118 | | 1 1 | 3 4 | 171 | | 0.634194 | | 1 1 | 6 4 | 174 | | 0.279095 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | -0.005176 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.006077 | | 1 1 1 1 | 14 3 4 3 | 182 115 | (+) 16586 | -0.005687 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.007394 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | -0.006850 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.008662 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.008151 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.006656 | | 1 1 1 1 | 3 24 4 3 | 171 136 | (-) 14671 | 0.006157 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | -0.005485 | | 1 1 1 1 | 3 31 4 3 | 171 143 | (-) 14678 | -0.005078 | | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.011829 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.017455 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.020138 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.013343 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.007081 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.011544 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.007069 | | 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.005569 | | 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | 0.009567 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.007121 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.012729 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.018182 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.011931 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.006792 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.010965 | | 1 1 1 1 | 24 3 4 4 | 192 171 | (-) 18507 | -0.006366 | | 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | -0.005727 | | 1 1 1 1 | 29 3 4 4 | 197 171 | (-) 19477 | 0.008912 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.007190 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.007800 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.005150 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.005792 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.010541 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.011499 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.010352 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.011575 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.013626 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.015184 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.014081 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.016362 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.009113 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.010853 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.009813 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.011678 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.007468 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.009135 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (+) 28610 | 0.005204 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.006738 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.005527 | | 2 1 2 1 | 18 1 1 4 | 242 169 | (-) 29330 | -0.005568 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.005642 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.009112 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.011314 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.008867 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.010662 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.011938 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.015254 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.012296 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.015001 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.008929 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.011415 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.009079 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.011227 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (+) 28137 | -0.006898 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | -0.008725 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (+) 28612 | 0.005080 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | 0.006591 | | 2 1 2 1 | 17 3 1 4 | 241 171 | (-) 29091 | -0.005144 | | 2 1 2 1 | 18 3 1 4 | 242 171 | (-) 29332 | -0.005391 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | 0.005313 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.006998 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.006177 | | 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | 0.005562 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.005150 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.005792 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.010541 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.011499 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.010352 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.011575 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.013626 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.015184 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.014081 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.016362 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.009113 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.010853 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.009813 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.011678 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.007468 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.009135 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (+) 36484 | 0.005204 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.006738 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.005527 | | 3 1 3 1 | 18 1 1 4 | 273 169 | (-) 37297 | -0.005568 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.005642 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.009112 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.011314 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.008867 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.010662 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.011938 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.015254 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.012296 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.015001 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.008929 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.011415 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.009079 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.011227 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (+) 35949 | -0.006898 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | -0.008725 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (+) 36486 | 0.005080 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | 0.006591 | | 3 1 3 1 | 17 3 1 4 | 272 171 | (-) 37027 | -0.005144 | | 3 1 3 1 | 18 3 1 4 | 273 171 | (-) 37299 | -0.005391 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | 0.005313 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.006998 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.006177 | | 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | 0.005562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.005021 ******************************************************************************* -------------------------- 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 0.3355236400 9.1300626795 2 0.3411504202 9.2831751583 3 0.4081284715 11.1057406449 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.739620503837330 @@ 2 2 -106.733993723603433 @@ 2 3 -106.667015672340781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6974 % Double Excitation Contribution : 4.3026 % ||T1||/||T2|| : 4.7161 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 | | 0.745144 | | 2 1 | 2 4 | 95 | | -0.511214 | | 2 1 | 3 4 | 96 | | -0.195758 | | 2 1 | 4 4 | 97 | | -0.196853 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.043691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.195650 Printed all double excitations greater than 0.041485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5474 % Double Excitation Contribution : 4.4526 % ||T1||/||T2|| : 4.6324 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 | | 0.708585 | | 1 2 | 3 1 | 127 | | -0.523786 | | 1 2 | 6 1 | 130 | | -0.197376 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.044422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9041 Printed all single excitations greater than 0.195497 Printed all double excitations greater than 0.042202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6878 % Double Excitation Contribution : 4.3122 % ||T1||/||T2|| : 4.7106 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 | | 0.565797 | | 2 1 | 2 4 | 95 | | 0.732121 | | 2 1 | 4 4 | 97 | | 0.295940 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.042180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195640 Printed all double excitations greater than 0.041532 ******************************************************************************* -------------------------- 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 0.3334267622 9.0730037332 2 0.3365589060 9.1582337003 3 0.4068111538 11.0698946075 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.741717381595805 @@ 2 2 -106.738585237841789 @@ 2 3 -106.668332990017248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5089 % Double Excitation Contribution (+/-): 0.4145 % / 1.0767 % ||T1||/||T2|| : 8.1280 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 | | 0.733923 | | 2 1 | 2 4 | 95 | | -0.523961 | | 2 1 | 3 4 | 96 | | -0.203243 | | 2 1 | 4 4 | 97 | | -0.213019 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 36 3 2 | 93 92 | (-) 17929 | 0.005044 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | 0.005568 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.008024 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.006617 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.009439 | | 2 1 1 1 | 7 25 3 3 | 69 137 | (-) 26725 | 0.005308 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.007169 | | 2 1 1 1 | 17 25 3 3 | 79 137 | (-) 26735 | -0.005467 | | 2 1 1 1 | 20 25 3 3 | 82 137 | (+) 26738 | 0.005272 | | 2 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.005920 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.006521 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.005425 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.006910 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.005346 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.017053 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.021551 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.005534 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.006399 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.010945 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.012769 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.010718 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.012462 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.014343 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.017041 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.014768 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.017587 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.010136 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.012456 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.010565 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.012797 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.008037 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.009979 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.005730 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.007427 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005240 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005924 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.006099 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.004944 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.005257 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.011800 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.014777 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.009124 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.005719 | | 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.009006 | | 2 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | -0.004983 | | 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007008 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.008413 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.008052 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.007898 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.012626 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.009628 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.011804 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.007486 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.009684 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.007486 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.008995 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (+) 27121 | 0.005769 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.006972 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.005243 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.007787 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.009231 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.007067 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.008406 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.010604 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.012616 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.009697 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.011772 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.007930 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.009552 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.007348 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.008929 | | 2 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | 0.005551 | | 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.006911 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.005251 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.005935 | | 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.005306 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.005028 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.005234 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | 0.005922 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | -0.005533 | | 1 1 2 1 | 12 36 1 2 | 136 92 | (-) 17972 | -0.004929 | | 1 1 2 1 | 43 36 1 2 | 167 92 | (-) 18003 | -0.004934 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.014151 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.007770 | | 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.012649 | | 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.007564 | | 1 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.006282 | | 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010350 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.005727 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.007174 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.012437 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.009508 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.012407 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.013139 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.017063 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.014778 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.017722 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.009950 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.012504 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.010659 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.012862 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.008155 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.010041 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | 0.005652 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.006636 | | 1 1 2 1 | 33 28 1 3 | 157 140 | (-) 27401 | -0.005234 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (+) 26837 | 0.005833 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.007446 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (+) 26839 | -0.005361 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.005928 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | 0.006110 | | 4 1 3 1 | 8 28 1 3 | 188 140 | (-) 27432 | -0.004984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.198503 Printed all double excitations greater than 0.004884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5934 % Double Excitation Contribution (+/-): 0.3569 % / 1.0498 % ||T1||/||T2|| : 8.3721 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 | | 0.693680 | | 1 2 | 3 1 | 127 | | -0.525300 | | 2 1 | 1 4 | 94 | | 0.223329 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.004970 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.006542 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.005199 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.005359 | | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | -0.007162 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.008375 | | 2 1 1 1 | 31 14 4 4 | 124 182 | (-) 35600 | 0.005775 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.006849 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.014298 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.013601 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.020243 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.019180 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.015897 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.014960 | | 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.010895 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | -0.008371 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.007738 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.004897 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.006132 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.010032 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.012517 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.009385 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.011276 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.013875 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.017081 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.012735 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.015408 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.010520 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.012849 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.009589 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.011743 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.007088 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.008627 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (+) 35734 | 0.005440 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | -0.006557 | | 2 1 1 1 | 2 15 3 4 | 64 183 | (+) 35736 | -0.004785 | | 2 1 1 1 | 2 15 3 4 | 64 183 | (-) 35736 | 0.005916 | | 2 1 1 1 | 20 16 4 4 | 113 184 | (-) 35981 | -0.004754 | | 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | 0.005421 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.006355 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.004865 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.010436 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.009822 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.015241 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.013893 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.012474 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.011232 | | 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | -0.008144 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.006416 | | 2 1 1 1 | 17 18 1 4 | 17 186 | (-) 36277 | -0.005636 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.007176 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.009593 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.006564 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.008206 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.010427 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.013399 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.008941 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.011172 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.008465 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.010459 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.007166 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.008916 | | 2 1 1 1 | 13 18 2 4 | 44 186 | (+) 36304 | 0.005259 | | 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | -0.006508 | | 2 1 1 1 | 15 18 2 4 | 46 186 | (-) 36306 | 0.005072 | | 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.005776 | | 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | 0.005354 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.005707 | | 2 1 1 1 | 20 22 4 4 | 113 190 | (-) 37157 | 0.004965 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.009704 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.006528 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | -0.012894 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.009254 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.006114 | | 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | 0.005108 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.005090 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.005362 | | 1 1 2 1 | 1 14 1 4 | 125 182 | (-) 35601 | -0.005094 | | 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.004774 | | 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | -0.005485 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.012685 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | -0.015408 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.009981 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | 0.005881 | | 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | -0.008977 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.009200 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.011300 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.006872 | | 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | 0.006916 | | 1 1 2 1 | 45 17 1 4 | 169 185 | (-) 36233 | 0.005261 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | -0.005239 | | 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.008105 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.005412 | | 1 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | -0.006182 | | 1 1 2 1 | 39 56 1 4 | 163 224 | (-) 43871 | -0.006287 | | 1 1 2 1 | 41 56 1 4 | 165 224 | (-) 43873 | 0.004769 | | 4 1 3 1 | 2 14 1 4 | 182 182 | (-) 35658 | 0.005198 | | 4 1 3 1 | 5 14 1 4 | 185 182 | (-) 35661 | -0.007240 | | 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | -0.007797 | | 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | 0.005987 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.006287 | | 1 3 2 3 | 55 20 1 1 | 179 275 | (-) 53883 | 0.004769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9032 Printed all single excitations greater than 0.198588 Printed all double excitations greater than 0.004744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4557 % Double Excitation Contribution (+/-): 0.4533 % / 1.0910 % ||T1||/||T2|| : 7.9845 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 | | 0.593590 | | 2 1 | 2 4 | 95 | | 0.723743 | | 2 1 | 4 4 | 97 | | 0.307288 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.006558 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.005420 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.007734 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.006016 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.005169 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.005461 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.014202 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.017968 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.005230 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.008885 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.010222 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.009173 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.010497 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.011311 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.013413 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.012665 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.014882 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.007647 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.009569 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.008731 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.010556 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.006668 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.008268 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.006078 | | 2 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005094 | | 2 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.005029 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.006254 | | 2 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.005190 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.006692 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.005008 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.016450 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.020861 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013391 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.007816 | | 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.012483 | | 2 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.007162 | | 2 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.006475 | | 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.010010 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.007762 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.011221 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.011115 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.012172 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.010117 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.016804 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.014030 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.016842 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.009875 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.012885 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.010430 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.012629 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (+) 27121 | -0.007992 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | 0.009761 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (+) 27123 | 0.005756 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007315 | | 2 1 1 1 | 15 27 3 3 | 77 139 | (+) 27125 | -0.005029 | | 2 1 1 1 | 15 27 3 3 | 77 139 | (-) 27125 | 0.005663 | | 2 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.005990 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.005436 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.006254 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.010786 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.012658 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.010229 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.011936 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.014374 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.017140 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.013977 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.016783 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.010516 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.012814 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.010315 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.012532 | | 2 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | -0.007815 | | 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | 0.009715 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | 0.005675 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007328 | | 2 1 1 1 | 15 27 4 3 | 108 139 | (-) 27156 | 0.005665 | | 2 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.005988 | | 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.007926 | | 2 1 1 1 | 9 30 1 3 | 9 142 | (-) 27645 | -0.005154 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.007052 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.005983 | | 2 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.006390 | | 2 1 1 1 | 23 30 2 3 | 54 142 | (-) 27690 | -0.005143 | | 2 1 1 1 | 15 30 3 3 | 77 142 | (-) 27713 | -0.005287 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (+) 27715 | 0.006182 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.007576 | | 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.005988 | | 2 1 1 1 | 21 30 3 3 | 83 142 | (+) 27719 | 0.005162 | | 2 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.006201 | | 2 1 1 1 | 23 30 3 3 | 85 142 | (-) 27721 | -0.004996 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.012274 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.006173 | | 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.010270 | | 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.006471 | | 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.008705 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.014363 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.010990 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.008828 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.010495 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.013388 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.013691 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.012818 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.014971 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.007942 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.009619 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.008727 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.010585 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.006646 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.008302 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (+) 27004 | 0.005408 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.007853 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (+) 27010 | 0.006455 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.009256 | | 1 1 2 1 | 35 26 1 3 | 159 138 | (-) 27011 | 0.005244 | | 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | 0.006935 | | 1 1 2 1 | 45 26 1 3 | 169 138 | (-) 27021 | -0.005430 | | 1 1 2 1 | 48 26 1 3 | 172 138 | (+) 27024 | 0.005305 | | 1 1 2 1 | 51 26 1 3 | 175 138 | (-) 27027 | -0.005726 | | 4 1 3 1 | 3 37 1 2 | 183 93 | (-) 18215 | 0.005014 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.006122 | | 4 1 3 1 | 3 25 1 3 | 183 137 | (-) 26839 | 0.005120 | | 4 1 3 1 | 4 25 1 3 | 184 137 | (-) 26840 | 0.005053 | | 4 1 3 1 | 11 29 1 3 | 191 141 | (-) 27631 | -0.006234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.004971 ******************************************************************************* -------------------------- 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 0.3355236400 9.1300626795 2 0.3411504202 9.2831751583 3 0.4081284715 11.1057406449 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.739620503837344 @@ 3 2 -106.733993723603376 @@ 3 3 -106.667015672340781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6974 % Double Excitation Contribution : 4.3026 % ||T1||/||T2|| : 4.7161 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 | | 0.745144 | | 3 1 | 2 4 | 95 | | -0.511214 | | 3 1 | 3 4 | 96 | | -0.195758 | | 3 1 | 4 4 | 97 | | -0.196853 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.043691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.195650 Printed all double excitations greater than 0.041485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5474 % Double Excitation Contribution : 4.4526 % ||T1||/||T2|| : 4.6324 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 | | 0.708585 | | 1 3 | 3 1 | 143 | | -0.523786 | | 1 3 | 6 1 | 146 | | -0.197376 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.044422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9041 Printed all single excitations greater than 0.195497 Printed all double excitations greater than 0.042202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6878 % Double Excitation Contribution : 4.3122 % ||T1||/||T2|| : 4.7106 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 | | 0.565797 | | 3 1 | 2 4 | 95 | | 0.732121 | | 3 1 | 4 4 | 97 | | 0.295940 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.042180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195640 Printed all double excitations greater than 0.041532 ******************************************************************************* -------------------------- 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 0.3334267622 9.0730037332 2 0.3365589060 9.1582337003 3 0.4068111538 11.0698946075 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.741717381595805 @@ 3 2 -106.738585237841747 @@ 3 3 -106.668332990017262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5089 % Double Excitation Contribution (+/-): 0.4145 % / 1.0767 % ||T1||/||T2|| : 8.1280 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 | | 0.733923 | | 3 1 | 2 4 | 95 | | -0.523961 | | 3 1 | 3 4 | 96 | | -0.203243 | | 3 1 | 4 4 | 97 | | -0.213019 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 36 3 2 | 93 92 | (-) 17929 | 0.005044 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | 0.005568 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.008024 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.006617 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.009439 | | 3 1 1 1 | 7 25 3 3 | 69 137 | (-) 26725 | 0.005308 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.007169 | | 3 1 1 1 | 17 25 3 3 | 79 137 | (-) 26735 | -0.005467 | | 3 1 1 1 | 20 25 3 3 | 82 137 | (+) 26738 | 0.005272 | | 3 1 1 1 | 23 25 3 3 | 85 137 | (-) 26741 | -0.005920 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.006521 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.005425 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.006910 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.005346 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.017053 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.021551 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.005727 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.007174 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.012437 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.009508 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.012407 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.013139 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.017063 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.014778 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.017722 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.009950 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.012504 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.010659 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.012862 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.008155 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.010041 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (+) 26868 | 0.005833 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.007446 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (+) 26870 | -0.005361 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005928 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.006110 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.004944 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.005257 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.011800 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.014777 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.009124 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.005719 | | 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.009006 | | 3 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | -0.004983 | | 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007008 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.009231 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.008406 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.012616 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.011772 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.009552 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.008929 | | 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.006911 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | 0.005251 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.008413 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.008052 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.007898 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.012626 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.009628 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.011804 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.007486 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.009684 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.007486 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.008995 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | 0.005769 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.006972 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | 0.005243 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.005935 | | 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.005306 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.005234 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.005028 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | 0.005922 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | -0.005533 | | 4 1 2 1 | 12 36 1 2 | 136 92 | (-) 17972 | -0.004934 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.014151 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.007770 | | 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.012649 | | 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.007564 | | 4 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.006282 | | 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010350 | | 1 1 3 1 | 27 36 1 2 | 167 92 | (-) 18003 | -0.004929 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.006399 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.012769 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.012462 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.017041 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.017587 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.012456 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.012797 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.009979 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.007427 | | 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.005924 | | 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | 0.006099 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | 0.005652 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.006636 | | 1 1 3 1 | 17 28 1 3 | 157 140 | (-) 27401 | -0.004984 | | 1 1 3 1 | 48 28 1 3 | 188 140 | (-) 27432 | -0.005234 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.005534 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.010945 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.010718 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.014343 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.014768 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.010136 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.010565 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.008037 | | 4 2 1 1 | 4 8 4 4 | 52 101 | (+) 68708 | -0.005730 | | 4 2 1 1 | 6 8 4 4 | 54 101 | (+) 68710 | 0.005240 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.007787 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.007067 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.010604 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.009697 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.007930 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.007348 | | 2 2 3 1 | 25 9 1 4 | 120 102 | (+) 68902 | -0.005551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.198503 Printed all double excitations greater than 0.004884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5934 % Double Excitation Contribution (+/-): 0.3569 % / 1.0498 % ||T1||/||T2|| : 8.3721 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 | | 0.693680 | | 1 3 | 3 1 | 143 | | -0.525300 | | 3 1 | 1 4 | 94 | | 0.223329 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.004970 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.006542 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.005090 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.005362 | | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.006287 | | 3 1 1 1 | 8 26 2 4 | 39 194 | (-) 37867 | 0.004769 | | 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.004774 | | 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | -0.005485 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.012685 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | -0.015408 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.009981 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | 0.005881 | | 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | -0.008977 | | 3 1 1 1 | 23 38 2 4 | 54 206 | (-) 40234 | 0.005198 | | 3 1 1 1 | 26 38 2 4 | 57 206 | (-) 40237 | -0.007240 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.006132 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.012517 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.011276 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.017081 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.015408 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.012849 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.011743 | | 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.008627 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | -0.006557 | | 3 1 1 1 | 8 38 4 4 | 101 206 | (-) 40281 | 0.005916 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.006849 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.014298 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.013601 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.020243 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.019180 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.015897 | | 3 1 1 1 | 16 40 1 4 | 16 208 | (-) 40588 | -0.004754 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.009200 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.011300 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.006872 | | 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | 0.006916 | | 3 1 1 1 | 10 41 2 4 | 41 209 | (-) 40809 | 0.005261 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.009593 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.008206 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.013399 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.011172 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.010459 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.008916 | | 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | -0.006508 | | 3 1 1 1 | 21 41 3 4 | 83 209 | (-) 40851 | 0.005072 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.004865 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.010436 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.009822 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.015241 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.013893 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.012474 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.011232 | | 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | -0.008144 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.006416 | | 3 1 1 1 | 23 41 4 4 | 116 209 | (-) 40884 | -0.005636 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | -0.005239 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.014960 | | 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.010895 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | -0.008371 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.007738 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | -0.012894 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.009254 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.005199 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.005359 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | -0.007162 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.008375 | | 1 1 3 1 | 52 37 1 4 | 192 205 | (-) 40176 | 0.005775 | | 1 1 3 1 | 53 37 1 4 | 193 205 | (-) 40177 | -0.005094 | | 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | 0.005421 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.006355 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.005707 | | 1 1 3 1 | 10 45 1 4 | 150 213 | (-) 41702 | 0.004965 | | 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.005776 | | 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | 0.005354 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.009704 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.006528 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.006114 | | 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.008105 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.005412 | | 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | -0.007797 | | 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | 0.005987 | | 3 2 1 2 | 1 23 1 1 | 1 247 | (+) 48217 | -0.006182 | | 3 2 1 2 | 4 24 2 1 | 35 248 | (-) 48447 | 0.006287 | | 3 2 1 2 | 6 24 2 1 | 37 248 | (-) 48449 | -0.004769 | | 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | 0.005108 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.010032 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.007176 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.013875 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.010427 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.012735 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.008941 | | 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.007088 | | 4 1 1 2 | 9 44 4 1 | 57 168 | (+) 77155 | -0.005259 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.010520 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.008465 | | 3 1 2 2 | 5 47 1 1 | 69 171 | (+) 77545 | -0.005440 | | 3 1 2 2 | 19 50 1 1 | 83 174 | (+) 77937 | 0.004785 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.004897 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.009385 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.006564 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.009589 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.007166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9032 Printed all single excitations greater than 0.198588 Printed all double excitations greater than 0.004744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4557 % Double Excitation Contribution (+/-): 0.4533 % / 1.0910 % ||T1||/||T2|| : 7.9845 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 | | 0.593590 | | 3 1 | 2 4 | 95 | | 0.723743 | | 3 1 | 4 4 | 97 | | 0.307288 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.006558 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.005420 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.007734 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.006016 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.005169 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.005461 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.014202 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.017968 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.014363 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.010990 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.008828 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.010495 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.013388 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.013691 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.012818 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.014971 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.007942 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.009619 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.008727 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.010585 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.006646 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.008302 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.006122 | | 3 1 1 1 | 18 26 1 3 | 18 138 | (-) 26870 | 0.005120 | | 3 1 1 1 | 19 26 1 3 | 19 138 | (-) 26871 | 0.005053 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.006254 | | 3 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.005190 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.006692 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.005008 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.016450 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.020861 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.013391 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.007816 | | 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.012483 | | 3 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.007162 | | 3 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.006475 | | 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.010010 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.006254 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.012658 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.011936 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.017140 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.016783 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.012814 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.012532 | | 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | 0.009715 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007328 | | 3 1 1 1 | 15 27 3 3 | 77 139 | (-) 27125 | 0.005665 | | 3 1 1 1 | 16 27 3 3 | 78 139 | (-) 27126 | 0.005988 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.007762 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.011221 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.011115 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.012172 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.010117 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.016804 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.014030 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.016842 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.009875 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.012885 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.010430 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.012629 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | -0.007992 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | 0.009761 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (+) 27154 | 0.005756 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007315 | | 3 1 1 1 | 15 27 4 3 | 108 139 | (+) 27156 | -0.005029 | | 3 1 1 1 | 15 27 4 3 | 108 139 | (-) 27156 | 0.005663 | | 3 1 1 1 | 16 27 4 3 | 109 139 | (-) 27157 | 0.005990 | | 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.007926 | | 3 1 1 1 | 9 30 1 3 | 9 142 | (-) 27645 | -0.005154 | | 3 1 1 1 | 15 30 2 3 | 46 142 | (-) 27682 | -0.005287 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.007576 | | 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.005988 | | 3 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.006201 | | 3 1 1 1 | 23 30 2 3 | 54 142 | (-) 27690 | -0.004996 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.007052 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.005983 | | 3 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.006390 | | 3 1 1 1 | 23 30 3 3 | 85 142 | (-) 27721 | -0.005143 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.012274 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.006173 | | 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.010270 | | 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.006471 | | 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.008705 | | 1 1 3 1 | 43 37 1 2 | 183 93 | (-) 18215 | 0.005014 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.005230 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.010222 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.010497 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.013413 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.014882 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.009569 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.010556 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.008268 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.006078 | | 1 1 3 1 | 43 25 1 3 | 183 137 | (-) 26839 | 0.005094 | | 1 1 3 1 | 44 25 1 3 | 184 137 | (-) 26840 | 0.005029 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (+) 27004 | 0.005408 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.007853 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (+) 27010 | 0.006455 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.009256 | | 1 1 3 1 | 19 26 1 3 | 159 138 | (-) 27011 | 0.005244 | | 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | 0.006935 | | 1 1 3 1 | 29 26 1 3 | 169 138 | (-) 27021 | -0.005430 | | 1 1 3 1 | 32 26 1 3 | 172 138 | (+) 27024 | 0.005305 | | 1 1 3 1 | 35 26 1 3 | 175 138 | (-) 27027 | -0.005726 | | 1 1 3 1 | 51 29 1 3 | 191 141 | (-) 27631 | -0.006234 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.008885 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.009173 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.011311 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.012665 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.007647 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.008731 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.006668 | | 4 2 1 1 | 3 13 1 4 | 3 106 | (+) 69289 | -0.005162 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.005436 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.010786 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.010229 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.014374 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.013977 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.010516 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.010315 | | 2 2 3 1 | 25 9 1 4 | 120 102 | (+) 68902 | 0.007815 | | 2 2 3 1 | 27 9 1 4 | 122 102 | (+) 68904 | -0.005675 | | 2 2 3 1 | 30 12 1 4 | 125 105 | (+) 69285 | -0.006182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.004971 ******************************************************************************* -------------------------- 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 0.4129302108 11.2364026167 2 0.4143838279 11.2759575518 3 0.4420827946 12.0296847757 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.662213933083208 @@ 4 2 -106.660760315921308 @@ 4 3 -106.633061349263215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6755 % Double Excitation Contribution : 4.3245 % ||T1||/||T2|| : 4.7036 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 | | 0.546196 | | 2 3 | 2 1 | 97 | | -0.369557 | | 3 2 | 1 1 | 65 | | 0.546196 | | 3 2 | 2 1 | 66 | | -0.369557 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 14 1 1 3 | 154 63 | 12306 | -0.009939 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.009864 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.009864 | | 3 1 1 2 | 1 46 3 1 | 63 170 | 33187 | 0.009939 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.011202 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.013021 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.009171 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.012637 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.024124 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.022848 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.032094 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.031613 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.023790 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.008392 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.023555 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.017205 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.012828 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012544 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.010933 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020216 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.018982 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.026005 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.025605 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.018485 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.018378 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.013583 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.009976 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.009606 | | 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.009229 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.009890 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.017526 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.015273 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.022791 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.020455 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.017160 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.015703 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011351 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.008585 | | 4 1 1 1 | 1 43 2 3 | 17 155 | 57837 | -0.008414 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.020813 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.024874 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.017151 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.008424 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.013679 | | 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | 0.011752 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.010933 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.020216 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.018982 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.026005 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.025605 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.018485 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.018378 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.013265 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.015799 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.010032 | | 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.009229 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.015703 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.011351 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | -0.008585 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | 0.008674 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.008871 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.020813 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.024874 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.017151 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.008424 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.008677 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.009118 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.015348 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.012750 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.019208 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.016475 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.013968 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.012381 | | 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | 0.009015 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.008674 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.011202 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.013021 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | -0.009171 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.013583 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | 0.009976 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.009606 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.012637 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.024124 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.022848 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.032094 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.031613 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.023790 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | 0.008392 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.023555 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.009118 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.015348 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.012750 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.019208 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.016475 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.013968 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.013679 | | 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | 0.011752 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.013265 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.015799 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.010032 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.009270 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.008871 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.017205 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.012828 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012544 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | -0.008677 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.012381 | | 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | 0.009015 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.009890 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.017526 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.015273 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.022791 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.020455 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.017160 | | 4 2 1 2 | 16 1 2 1 | 32 225 | 66672 | -0.008414 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.009270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.195628 Printed all double excitations greater than 0.008318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8593 % Double Excitation Contribution : 4.1407 % ||T1||/||T2|| : 4.8115 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 | | -0.549180 | | 2 3 | 2 1 | 97 | | 0.367246 | | 3 2 | 1 1 | 65 | | 0.549180 | | 3 2 | 2 1 | 66 | | -0.367246 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 14 1 1 3 | 154 63 | 12306 | -0.010011 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.010011 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010011 | | 3 1 1 2 | 1 46 3 1 | 63 170 | 33187 | -0.010011 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.011231 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.013075 | | 4 1 1 1 | 12 35 3 3 | 44 147 | 56856 | -0.009216 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.010840 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.022968 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.022430 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.031734 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.031581 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.023722 | | 4 1 1 1 | 15 36 1 3 | 15 148 | 56953 | 0.008435 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.023575 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.017224 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.012845 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012576 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.010840 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.020112 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.018950 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.026012 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.025700 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.018571 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.018488 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.013676 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.010061 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.009679 | | 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.009175 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.014786 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.014035 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.021611 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.019901 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.016699 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.015399 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011134 | | 4 1 1 1 | 7 38 4 3 | 55 150 | 57245 | -0.008430 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.020944 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.025016 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.017251 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.008470 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.013752 | | 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | -0.011815 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.010840 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.020112 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.018950 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.026012 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.025700 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.018571 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.018488 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.013221 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.015712 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.009968 | | 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | 0.009175 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.015399 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.011134 | | 4 1 1 1 | 6 53 1 4 | 6 221 | 66142 | 0.008430 | | 4 1 1 1 | 16 55 2 4 | 32 223 | 66420 | -0.008184 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.008368 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.008941 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.020944 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.025016 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.017251 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.008470 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.008592 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.008785 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.014786 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.012443 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.018755 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.016308 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.013845 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.012320 | | 3 1 2 1 | 20 38 1 3 | 84 150 | 57274 | 0.009018 | | 3 1 2 1 | 17 40 1 3 | 81 152 | 57523 | 0.008184 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011231 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013075 | | 3 1 2 1 | 26 49 1 4 | 90 217 | 65722 | 0.009216 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.013676 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.010061 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.009679 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.010840 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.022968 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.022430 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.031734 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.031581 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.023722 | | 3 1 2 1 | 28 50 1 4 | 92 218 | 65850 | -0.008435 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.023575 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.008785 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.014786 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.012443 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.018755 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.016308 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.013845 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.013752 | | 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | 0.011815 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.013221 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.015712 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.009968 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.008368 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.008941 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.017224 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.012845 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012576 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.008592 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.012320 | | 2 1 3 1 | 4 52 1 4 | 99 220 | 66109 | -0.009018 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.014786 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.014035 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.021611 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.019901 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.016699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.195816 Printed all double excitations greater than 0.008139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6546 % Double Excitation Contribution : 4.3454 % ||T1||/||T2|| : 4.6918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.962186 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.044069 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.056180 | | 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | 0.045101 | | 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | -0.046715 | | 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | 0.045101 | | 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | -0.046715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.195606 Printed all double excitations greater than 0.041691 ******************************************************************************* -------------------------- 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 0.4091198127 11.1327164118 2 0.4138956337 11.2626731106 3 0.4422442778 12.0340789588 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.666024331115679 @@ 4 2 -106.661248510165478 @@ 4 3 -106.632899866000244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6507 % Double Excitation Contribution (+/-): 0.3304 % / 1.0189 % ||T1||/||T2|| : 8.5505 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 | | 0.535368 | | 2 3 | 2 1 | 97 | | -0.387081 | | 3 2 | 1 1 | 65 | | 0.535368 | | 3 2 | 2 1 | 66 | | -0.387081 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 14 1 1 3 | 154 63 | (-) 12306 | 0.004808 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.004873 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | -0.004873 | | 3 1 1 2 | 1 46 3 1 | 63 170 | (-) 33187 | 0.004808 | | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.005479 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | 0.004712 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.006377 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.005226 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.011101 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.010872 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.015430 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.015389 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.011595 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.011522 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008427 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006295 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006149 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.005251 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.009048 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.006764 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.008916 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009637 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012387 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.010383 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.012416 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.007260 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.008972 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007425 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.008968 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.005556 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006639 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.004886 | | 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.004700 | | 4 1 1 1 | 5 38 1 3 | 5 150 | (-) 57195 | 0.004859 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.007605 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.007336 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011248 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.010526 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008812 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008181 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.005950 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.008890 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.010229 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.010522 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.012207 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.006927 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.008401 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.005829 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.006715 | | 4 1 1 1 | 9 50 2 4 | 25 218 | (+) 65783 | 0.004902 | | 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | -0.005758 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.009048 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.008916 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.012387 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.012416 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.008972 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.008968 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.006041 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.007022 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.007116 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.008332 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.005286 | | 4 1 1 1 | 3 52 4 4 | 51 220 | (-) 66061 | 0.004859 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008181 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.005950 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.008890 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.010229 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.010522 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.012207 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.006927 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.008401 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006149 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.005855 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.005840 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009243 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.006696 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.008367 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.005538 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007091 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.005266 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006399 | | 3 1 2 1 | 20 38 1 3 | 84 150 | (-) 57274 | -0.004695 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.005479 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | 0.004712 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006377 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.006639 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | -0.004886 | | 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | 0.004700 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.005226 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.011101 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.010872 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.015430 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.015389 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.011595 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.011522 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.005251 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.006149 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.005855 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.009243 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.008367 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007091 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.005829 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.006715 | | 2 1 3 1 | 10 35 1 3 | 105 147 | (+) 56917 | 0.004902 | | 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | -0.005758 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.006041 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.007022 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.007116 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.008332 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.005286 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.008427 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.006295 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006149 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.006399 | | 2 1 3 1 | 4 52 1 4 | 99 220 | (-) 66109 | -0.004695 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.007605 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.007336 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011248 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.010526 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008812 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.006764 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.009637 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.005840 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.010383 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.006696 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.007260 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.005538 | | 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | 0.005556 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.007425 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.005266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.198646 Printed all double excitations greater than 0.004646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5827 % Double Excitation Contribution (+/-): 0.3441 % / 1.0733 % ||T1||/||T2|| : 8.3399 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 | | -0.554868 | | 2 3 | 2 1 | 97 | | 0.373970 | | 3 2 | 1 1 | 65 | | 0.554868 | | 3 2 | 2 1 | 66 | | -0.373970 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 14 1 1 3 | 154 63 | (-) 12306 | 0.005006 | | 1 2 3 1 | 49 1 1 3 | 189 63 | (-) 12341 | 0.005006 | | 3 1 1 2 | 1 9 3 1 | 63 133 | (-) 25935 | 0.005006 | | 3 1 1 2 | 1 46 3 1 | 63 170 | (-) 33187 | -0.005006 | | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.005690 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | 0.004887 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.006611 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.006357 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.012166 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.011557 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.016258 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.016050 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.012090 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.011983 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.008759 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006540 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006389 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.005701 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.009488 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.007235 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.009314 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.010267 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012884 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.011009 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.012879 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.007671 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.009265 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007826 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.009265 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.005864 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.006851 | | 4 1 1 1 | 4 36 4 3 | 52 148 | (-) 56990 | -0.005030 | | 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | 0.004854 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.004878 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.008673 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.007647 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011395 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.010349 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008680 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007977 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.005790 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.009196 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.010583 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.010886 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.012638 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.007184 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.008711 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.006028 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.006948 | | 4 1 1 1 | 9 50 2 4 | 25 218 | (+) 65783 | -0.005079 | | 4 1 1 1 | 9 50 2 4 | 25 218 | (-) 65783 | 0.005967 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.009488 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.009314 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.012884 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.012879 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.009265 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009265 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.005779 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.006733 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.006817 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.008005 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | 0.005076 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007977 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | 0.005790 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.009196 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.010583 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.010886 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.012638 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.007184 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.008711 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.006162 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.005744 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.005995 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.009103 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.006758 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.008076 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.005654 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.006852 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.005299 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.006139 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.005690 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | -0.004887 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.006611 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.006851 | | 3 1 2 1 | 3 50 1 4 | 67 218 | (-) 65825 | 0.005030 | | 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | -0.004854 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.006357 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.012166 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.011557 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.016258 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.016050 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.012090 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011983 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.005701 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.006162 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.005744 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.009103 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.008076 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.006852 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.006028 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.006948 | | 2 1 3 1 | 10 35 1 3 | 105 147 | (+) 56917 | 0.005079 | | 2 1 3 1 | 10 35 1 3 | 105 147 | (-) 56917 | -0.005967 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.005779 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.006733 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.006817 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.008005 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.005076 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.008759 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.006540 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006389 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.006139 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.004878 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.008673 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.007647 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.011395 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.010349 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.008680 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.007235 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.010267 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.005995 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.011009 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.006758 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.007671 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.005654 | | 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | -0.005864 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007826 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.005299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.198578 Printed all double excitations greater than 0.004762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4179 % Double Excitation Contribution (+/-): 0.4697 % / 1.1124 % ||T1||/||T2|| : 7.8870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.976055 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.028432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198412 Printed all double excitations greater than 0.025157 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 : -107.0751441438359564 Iter. 1: Coupled cluster CC3 energy : -107.0852341099154614 Iter. 2: Coupled cluster CC3 energy : -107.0847674425377676 Iter. 3: Coupled cluster CC3 energy : -107.0848635284394561 Iter. 4: Coupled cluster CC3 energy : -107.0849169736992366 Iter. 5: Coupled cluster CC3 energy : -107.0849230714473350 Iter. 6: Coupled cluster CC3 energy : -107.0849175930690222 Iter. 7: Coupled cluster CC3 energy : -107.0849190778257025 Iter. 8: Coupled cluster CC3 energy : -107.0849197878971211 Iter. 9: Coupled cluster CC3 energy : -107.0849194538511284 Iter. 10: Coupled cluster CC3 energy : -107.0849195359806032 Iter. 11: Coupled cluster CC3 energy : -107.0849195457139587 CC3 energy converged to within 0.10D-07 is -107.084919545714 Final 2-norm of the CC vector function: 1.03155699D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.7011215957 Total RSTAR energy: -107.0751441438 Total CC3 energy: -107.0849195457 +--------------------------------------------+ ! 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= 0.380619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2591346746 7.0514131914 2 0.3429497481 9.3321373608 3 0.3782572308 10.2929028365 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.825784871160081 @@ 1 2 -106.741969797594052 @@ 1 3 -106.706662314949767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9069 % Double Excitation Contribution : 8.0931 % ||T1||/||T2|| : 3.3699 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 | | 0.709429 | | 1 1 | 3 4 | 171 | | -0.537137 | | 1 1 | 6 4 | 174 | | -0.214758 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.061256 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.058746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9193 Printed all single excitations greater than 0.191736 Printed all double excitations greater than 0.056897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1777 % Double Excitation Contribution : 7.8223 % ||T1||/||T2|| : 3.4328 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 | | 0.796524 | | 1 1 | 4 4 | 172 | | -0.412444 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.068116 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.068528 | | 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | 0.056331 | | 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | 0.056331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9057 Printed all single excitations greater than 0.192018 Printed all double excitations greater than 0.055937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1729 % Double Excitation Contribution : 7.8271 % ||T1||/||T2|| : 3.4316 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 | | 0.633322 | | 1 1 | 3 4 | 171 | | 0.626104 | | 1 1 | 6 4 | 174 | | 0.268484 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 8 4 3 | 169 120 | 14316 | 0.017645 | | 1 1 1 1 | 3 8 4 3 | 171 120 | 14655 | 0.017436 | | 1 1 1 1 | 1 14 4 3 | 169 126 | 14322 | 0.019311 | | 1 1 1 1 | 3 14 4 3 | 171 126 | 14661 | 0.019078 | | 1 1 1 1 | 1 24 4 3 | 169 136 | 14332 | -0.013332 | | 1 1 1 1 | 3 24 4 3 | 171 136 | 14671 | -0.012937 | | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.023528 | | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.018756 | | 1 1 1 1 | 6 1 4 4 | 174 169 | 15220 | -0.024766 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.046393 | | 1 1 1 1 | 9 1 4 4 | 177 169 | 15745 | 0.011977 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.054443 | | 1 1 1 1 | 16 1 4 4 | 184 169 | 17005 | -0.031716 | | 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | -0.016933 | | 1 1 1 1 | 21 1 4 4 | 189 169 | 17935 | 0.026161 | | 1 1 1 1 | 24 1 4 4 | 192 169 | 18505 | -0.015202 | | 1 1 1 1 | 26 1 4 4 | 194 169 | 18890 | -0.011556 | | 1 1 1 1 | 29 1 4 4 | 197 169 | 19475 | 0.018481 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.016803 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.022989 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.054464 | | 1 1 1 1 | 13 3 4 4 | 181 171 | 16461 | 0.051823 | | 1 1 1 1 | 16 3 4 4 | 184 171 | 17007 | -0.028431 | | 1 1 1 1 | 18 3 4 4 | 186 171 | 17376 | -0.017403 | | 1 1 1 1 | 21 3 4 4 | 189 171 | 17937 | 0.026269 | | 1 1 1 1 | 24 3 4 4 | 192 171 | 18507 | -0.013733 | | 1 1 1 1 | 26 3 4 4 | 194 171 | 18892 | -0.012629 | | 1 1 1 1 | 29 3 4 4 | 197 171 | 19477 | 0.017923 | | 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | 0.016582 | | 1 1 1 1 | 13 6 4 4 | 181 174 | 16464 | 0.021071 | | 1 1 1 1 | 21 6 4 4 | 189 174 | 17940 | 0.011463 | | 1 1 1 1 | 7 7 4 4 | 175 175 | 15400 | 0.012442 | | 1 1 1 1 | 13 7 4 4 | 181 175 | 16465 | 0.014078 | | 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.022173 | | 2 1 2 1 | 2 1 1 4 | 226 169 | 25594 | 0.041304 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.038188 | | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.048333 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.044779 | | 2 1 2 1 | 8 1 1 4 | 232 169 | 26965 | 0.029390 | | 2 1 2 1 | 10 1 1 4 | 234 169 | 27430 | 0.026852 | | 2 1 2 1 | 13 1 1 4 | 237 169 | 28135 | -0.020011 | | 2 1 2 1 | 15 1 1 4 | 239 169 | 28610 | 0.014006 | | 2 1 2 1 | 1 3 1 4 | 225 171 | 25371 | -0.019885 | | 2 1 2 1 | 2 3 1 4 | 226 171 | 25596 | 0.038267 | | 2 1 2 1 | 3 3 1 4 | 227 171 | 25822 | 0.034497 | | 2 1 2 1 | 4 3 1 4 | 228 171 | 26049 | 0.046880 | | 2 1 2 1 | 7 3 1 4 | 231 171 | 26736 | -0.041230 | | 2 1 2 1 | 8 3 1 4 | 232 171 | 26967 | 0.030760 | | 2 1 2 1 | 10 3 1 4 | 234 171 | 27432 | 0.026330 | | 2 1 2 1 | 13 3 1 4 | 237 171 | 28137 | -0.019577 | | 2 1 2 1 | 15 3 1 4 | 239 171 | 28612 | 0.014210 | | 2 1 2 1 | 2 6 1 4 | 226 174 | 25599 | 0.016541 | | 2 1 2 1 | 3 6 1 4 | 227 174 | 25825 | 0.013735 | | 2 1 2 1 | 4 6 1 4 | 228 174 | 26052 | 0.020770 | | 2 1 2 1 | 7 6 1 4 | 231 174 | 26739 | -0.016218 | | 2 1 2 1 | 8 6 1 4 | 232 174 | 26970 | 0.014590 | | 2 1 2 1 | 10 6 1 4 | 234 174 | 27435 | 0.011252 | | 2 1 2 1 | 4 7 1 4 | 228 175 | 26053 | 0.012735 | | 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.022173 | | 3 1 3 1 | 2 1 1 4 | 257 169 | 33065 | 0.041304 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.038188 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.048333 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.044779 | | 3 1 3 1 | 8 1 1 4 | 263 169 | 34622 | 0.029390 | | 3 1 3 1 | 10 1 1 4 | 265 169 | 35149 | 0.026852 | | 3 1 3 1 | 13 1 1 4 | 268 169 | 35947 | -0.020011 | | 3 1 3 1 | 15 1 1 4 | 270 169 | 36484 | 0.014006 | | 3 1 3 1 | 1 3 1 4 | 256 171 | 32811 | -0.019885 | | 3 1 3 1 | 2 3 1 4 | 257 171 | 33067 | 0.038267 | | 3 1 3 1 | 3 3 1 4 | 258 171 | 33324 | 0.034497 | | 3 1 3 1 | 4 3 1 4 | 259 171 | 33582 | 0.046880 | | 3 1 3 1 | 7 3 1 4 | 262 171 | 34362 | -0.041230 | | 3 1 3 1 | 8 3 1 4 | 263 171 | 34624 | 0.030760 | | 3 1 3 1 | 10 3 1 4 | 265 171 | 35151 | 0.026330 | | 3 1 3 1 | 13 3 1 4 | 268 171 | 35949 | -0.019577 | | 3 1 3 1 | 15 3 1 4 | 270 171 | 36486 | 0.014210 | | 3 1 3 1 | 2 6 1 4 | 257 174 | 33070 | 0.016541 | | 3 1 3 1 | 3 6 1 4 | 258 174 | 33327 | 0.013735 | | 3 1 3 1 | 4 6 1 4 | 259 174 | 33585 | 0.020770 | | 3 1 3 1 | 7 6 1 4 | 262 174 | 34365 | -0.016218 | | 3 1 3 1 | 8 6 1 4 | 263 174 | 34627 | 0.014590 | | 3 1 3 1 | 10 6 1 4 | 265 174 | 35154 | 0.011252 | | 3 1 3 1 | 4 7 1 4 | 259 175 | 33586 | 0.012735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.192013 Printed all double excitations greater than 0.011191 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= 0.378257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259139 7.051536 2 0.342952 9.332198 3 0.378262 10.293032 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 -106.706657563807269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9132 % Double Excitation Contribution : 8.0868 % ||T1||/||T2|| : 3.3713 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 | | 0.709449 | | 1 1 | 3 4 | 171 | | -0.537160 | | 1 1 | 6 4 | 174 | | -0.214759 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.061218 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.058724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9193 Printed all single excitations greater than 0.191743 Printed all double excitations greater than 0.056874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1835 % Double Excitation Contribution : 7.8165 % ||T1||/||T2|| : 3.4342 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 | | 0.796552 | | 1 1 | 4 4 | 172 | | -0.412453 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.068074 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.068500 | | 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | 0.056304 | | 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | 0.056304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9057 Printed all single excitations greater than 0.192024 Printed all double excitations greater than 0.055916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1790 % Double Excitation Contribution : 7.8210 % ||T1||/||T2|| : 3.4331 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 | | 0.633349 | | 1 1 | 3 4 | 171 | | 0.626125 | | 1 1 | 6 4 | 174 | | 0.268490 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 8 4 3 | 169 120 | 14316 | 0.017640 | | 1 1 1 1 | 3 8 4 3 | 171 120 | 14655 | 0.017432 | | 1 1 1 1 | 1 14 4 3 | 169 126 | 14322 | 0.019306 | | 1 1 1 1 | 3 14 4 3 | 171 126 | 14661 | 0.019075 | | 1 1 1 1 | 1 24 4 3 | 169 136 | 14332 | -0.013330 | | 1 1 1 1 | 3 24 4 3 | 171 136 | 14671 | -0.012936 | | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.023503 | | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | 0.018739 | | 1 1 1 1 | 6 1 4 4 | 174 169 | 15220 | -0.024750 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.046360 | | 1 1 1 1 | 9 1 4 4 | 177 169 | 15745 | 0.011970 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.054421 | | 1 1 1 1 | 16 1 4 4 | 184 169 | 17005 | -0.031709 | | 1 1 1 1 | 18 1 4 4 | 186 169 | 17374 | -0.016928 | | 1 1 1 1 | 21 1 4 4 | 189 169 | 17935 | 0.026156 | | 1 1 1 1 | 24 1 4 4 | 192 169 | 18505 | -0.015201 | | 1 1 1 1 | 26 1 4 4 | 194 169 | 18890 | -0.011555 | | 1 1 1 1 | 29 1 4 4 | 197 169 | 19475 | 0.018480 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.016789 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.022969 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.054429 | | 1 1 1 1 | 13 3 4 4 | 181 171 | 16461 | 0.051805 | | 1 1 1 1 | 16 3 4 4 | 184 171 | 17007 | -0.028426 | | 1 1 1 1 | 18 3 4 4 | 186 171 | 17376 | -0.017398 | | 1 1 1 1 | 21 3 4 4 | 189 171 | 17937 | 0.026263 | | 1 1 1 1 | 24 3 4 4 | 192 171 | 18507 | -0.013733 | | 1 1 1 1 | 26 3 4 4 | 194 171 | 18892 | -0.012627 | | 1 1 1 1 | 29 3 4 4 | 197 171 | 19477 | 0.017923 | | 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | 0.016572 | | 1 1 1 1 | 13 6 4 4 | 181 174 | 16464 | 0.021063 | | 1 1 1 1 | 21 6 4 4 | 189 174 | 17940 | 0.011461 | | 1 1 1 1 | 7 7 4 4 | 175 175 | 15400 | 0.012435 | | 1 1 1 1 | 13 7 4 4 | 181 175 | 16465 | 0.014074 | | 2 1 2 1 | 1 1 1 4 | 225 169 | 25369 | -0.022156 | | 2 1 2 1 | 2 1 1 4 | 226 169 | 25594 | 0.041275 | | 2 1 2 1 | 3 1 1 4 | 227 169 | 25820 | 0.038163 | | 2 1 2 1 | 4 1 1 4 | 228 169 | 26047 | 0.048307 | | 2 1 2 1 | 7 1 1 4 | 231 169 | 26734 | -0.044762 | | 2 1 2 1 | 8 1 1 4 | 232 169 | 26965 | 0.029381 | | 2 1 2 1 | 10 1 1 4 | 234 169 | 27430 | 0.026848 | | 2 1 2 1 | 13 1 1 4 | 237 169 | 28135 | -0.020009 | | 2 1 2 1 | 15 1 1 4 | 239 169 | 28610 | 0.014006 | | 2 1 2 1 | 1 3 1 4 | 225 171 | 25371 | -0.019869 | | 2 1 2 1 | 2 3 1 4 | 226 171 | 25596 | 0.038242 | | 2 1 2 1 | 3 3 1 4 | 227 171 | 25822 | 0.034477 | | 2 1 2 1 | 4 3 1 4 | 228 171 | 26049 | 0.046859 | | 2 1 2 1 | 7 3 1 4 | 231 171 | 26736 | -0.041216 | | 2 1 2 1 | 8 3 1 4 | 232 171 | 26967 | 0.030752 | | 2 1 2 1 | 10 3 1 4 | 234 171 | 27432 | 0.026327 | | 2 1 2 1 | 13 3 1 4 | 237 171 | 28137 | -0.019576 | | 2 1 2 1 | 15 3 1 4 | 239 171 | 28612 | 0.014210 | | 2 1 2 1 | 2 6 1 4 | 226 174 | 25599 | 0.016532 | | 2 1 2 1 | 3 6 1 4 | 227 174 | 25825 | 0.013728 | | 2 1 2 1 | 4 6 1 4 | 228 174 | 26052 | 0.020762 | | 2 1 2 1 | 7 6 1 4 | 231 174 | 26739 | -0.016214 | | 2 1 2 1 | 8 6 1 4 | 232 174 | 26970 | 0.014585 | | 2 1 2 1 | 10 6 1 4 | 234 174 | 27435 | 0.011250 | | 2 1 2 1 | 4 7 1 4 | 228 175 | 26053 | 0.012731 | | 3 1 3 1 | 1 1 1 4 | 256 169 | 32809 | -0.022156 | | 3 1 3 1 | 2 1 1 4 | 257 169 | 33065 | 0.041275 | | 3 1 3 1 | 3 1 1 4 | 258 169 | 33322 | 0.038163 | | 3 1 3 1 | 4 1 1 4 | 259 169 | 33580 | 0.048307 | | 3 1 3 1 | 7 1 1 4 | 262 169 | 34360 | -0.044762 | | 3 1 3 1 | 8 1 1 4 | 263 169 | 34622 | 0.029381 | | 3 1 3 1 | 10 1 1 4 | 265 169 | 35149 | 0.026848 | | 3 1 3 1 | 13 1 1 4 | 268 169 | 35947 | -0.020009 | | 3 1 3 1 | 15 1 1 4 | 270 169 | 36484 | 0.014006 | | 3 1 3 1 | 1 3 1 4 | 256 171 | 32811 | -0.019869 | | 3 1 3 1 | 2 3 1 4 | 257 171 | 33067 | 0.038242 | | 3 1 3 1 | 3 3 1 4 | 258 171 | 33324 | 0.034477 | | 3 1 3 1 | 4 3 1 4 | 259 171 | 33582 | 0.046859 | | 3 1 3 1 | 7 3 1 4 | 262 171 | 34362 | -0.041216 | | 3 1 3 1 | 8 3 1 4 | 263 171 | 34624 | 0.030752 | | 3 1 3 1 | 10 3 1 4 | 265 171 | 35151 | 0.026327 | | 3 1 3 1 | 13 3 1 4 | 268 171 | 35949 | -0.019576 | | 3 1 3 1 | 15 3 1 4 | 270 171 | 36486 | 0.014210 | | 3 1 3 1 | 2 6 1 4 | 257 174 | 33070 | 0.016532 | | 3 1 3 1 | 3 6 1 4 | 258 174 | 33327 | 0.013728 | | 3 1 3 1 | 4 6 1 4 | 259 174 | 33585 | 0.020762 | | 3 1 3 1 | 7 6 1 4 | 262 174 | 34365 | -0.016214 | | 3 1 3 1 | 8 6 1 4 | 263 174 | 34627 | 0.014585 | | 3 1 3 1 | 10 6 1 4 | 265 174 | 35154 | 0.011250 | | 3 1 3 1 | 4 7 1 4 | 259 175 | 33586 | 0.012731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.192020 Printed all double excitations greater than 0.011186 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= 0.342952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259166 7.052279 2 0.342969 9.332669 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.741950269542187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0076 % Double Excitation Contribution : 7.9924 % ||T1||/||T2|| : 3.3929 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 | | 0.709833 | | 1 1 | 3 4 | 171 | | -0.537371 | | 1 1 | 6 4 | 174 | | -0.214805 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.060564 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.058404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9197 Printed all single excitations greater than 0.191841 Printed all double excitations greater than 0.056542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2682 % Double Excitation Contribution : 7.7318 % ||T1||/||T2|| : 3.4545 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 | | 0.796934 | | 1 1 | 4 4 | 172 | | -0.412564 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.067437 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.068151 | | 2 1 2 1 | 4 2 1 4 | 228 170 | 26048 | 0.055850 | | 3 1 3 1 | 4 2 1 4 | 259 170 | 33581 | 0.055850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9059 Printed all single excitations greater than 0.192113 Printed all double excitations greater than 0.055612 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259238 7.054213 Converged root to diff. -0.000071 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.825681984557789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2121 % Double Excitation Contribution : 7.7879 % ||T1||/||T2|| : 3.4410 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 | | 0.710541 | | 1 1 | 3 4 | 171 | | -0.537913 | | 1 1 | 6 4 | 174 | | -0.215069 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.059141 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.057677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9205 Printed all single excitations greater than 0.192054 Printed all double excitations greater than 0.055814 -------------------------- 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= 0.379682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2558876283 6.9630565691 2 0.3390402335 9.2257540559 3 0.3774692515 10.2714608308 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.829031917382068 @@ 1 2 -106.745879312232930 @@ 1 3 -106.707450294184099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1144 % Double Excitation Contribution (+/-): 0.9314 % / 1.9542 % ||T1||/||T2|| : 5.8012 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 | | 0.718158 | | 1 1 | 3 4 | 171 | | -0.553230 | | 1 1 | 6 4 | 174 | | -0.213475 | | 1 1 | 7 4 | 175 | | -0.203689 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | -0.007179 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007924 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.009809 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.007403 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.010849 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.008278 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.007246 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007300 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.010942 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.024753 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.028947 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.015772 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.010080 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.015001 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.007711 | | 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.007564 | | 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | 0.010049 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | 0.008925 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.017304 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.021347 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.011215 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.007927 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.011567 | | 1 1 1 1 | 29 3 4 4 | 197 171 | (-) 19477 | -0.007537 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.008946 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.007812 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.010350 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.011995 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.019759 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.023172 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.017599 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.019839 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.024049 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.028340 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.019837 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.023284 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.015697 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.018747 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.012590 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.015165 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008991 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.011212 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.008229 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.007263 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.008986 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.014185 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.017664 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.012455 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.014468 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.018026 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.022088 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.014070 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.016968 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.012631 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.015240 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009517 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011620 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | 0.008552 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.006943 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.006873 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009174 | | 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | -0.007034 | | 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | -0.007361 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.010350 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.011995 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.019759 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.023172 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.017599 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.019839 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.024049 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.028340 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.019837 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.023284 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.015697 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.018747 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.012590 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.015165 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008991 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.011212 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.008229 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.007263 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.008986 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.014185 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.017664 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.012455 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.014468 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.018026 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.022088 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.014070 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.016968 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.012631 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.015240 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009517 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011620 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | 0.008552 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.006943 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.006873 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009174 | | 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | -0.007034 | | 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | -0.007361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.197093 Printed all double excitations greater than 0.006795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1487 % Double Excitation Contribution (+/-): 0.9371 % / 1.9142 % ||T1||/||T2|| : 5.8371 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 | | 0.789072 | | 1 1 | 4 4 | 172 | | -0.429653 | | 1 1 | 6 4 | 174 | | -0.210444 | | 1 1 | 7 4 | 175 | | 0.209509 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 3 | 176 114 | (+) 15514 | -0.007539 | | 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | -0.008562 | | 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | -0.010691 | | 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | -0.011848 | | 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | 0.008328 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.015348 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.007641 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.008163 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.015792 | | 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | -0.007026 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.028447 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.032830 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | -0.019920 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.010160 | | 1 1 1 1 | 21 2 4 4 | 189 170 | (-) 17936 | 0.016084 | | 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | -0.009459 | | 1 1 1 1 | 26 2 4 4 | 194 170 | (-) 18891 | -0.006945 | | 1 1 1 1 | 29 2 4 4 | 197 170 | (-) 19476 | 0.011779 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | 0.008058 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.008536 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | -0.014079 | | 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | -0.016806 | | 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | 0.009972 | | 1 1 1 1 | 21 4 4 4 | 189 172 | (-) 17938 | -0.008680 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.007868 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.007034 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.011652 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.012605 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.021577 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.023553 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.020263 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.022660 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.024522 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.027810 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.023818 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.027344 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | 0.014074 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | 0.017046 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | 0.013811 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | 0.016457 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.010008 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.012324 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | 0.008604 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.011143 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.012332 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.009146 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.011673 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | -0.013132 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | -0.014879 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | 0.011626 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | 0.014200 | | 2 1 2 1 | 8 4 1 4 | 232 172 | (+) 26968 | -0.007930 | | 2 1 2 1 | 8 4 1 4 | 232 172 | (-) 26968 | -0.009469 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (+) 27433 | -0.007270 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | -0.008800 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.006938 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | -0.007181 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.011652 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.012605 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.021577 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.023553 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.020263 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.022660 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.024522 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.027810 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.023818 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.027344 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | 0.014074 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | 0.017046 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | 0.013811 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | 0.016457 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.010008 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.012324 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | 0.008604 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.011143 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.012332 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.009146 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.011673 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | -0.013132 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | -0.014879 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | 0.011626 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | 0.014200 | | 3 1 3 1 | 8 4 1 4 | 263 172 | (+) 34625 | -0.007930 | | 3 1 3 1 | 8 4 1 4 | 263 172 | (-) 34625 | -0.009469 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (+) 35152 | -0.007270 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | -0.008800 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.006938 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | -0.007181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.197128 Printed all double excitations greater than 0.006754 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9050 % Double Excitation Contribution (+/-): 1.0192 % / 2.0759 % ||T1||/||T2|| : 5.5955 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 | | 0.655588 | | 1 1 | 3 4 | 171 | | 0.631665 | | 1 1 | 6 4 | 174 | | 0.277876 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007327 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.009300 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | -0.008582 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.010099 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.009499 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.009287 | | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.023629 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.030158 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.028626 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.016250 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.008928 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.013720 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.007767 | | 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | 0.009588 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.008752 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.011735 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.021030 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.025578 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.014471 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.008572 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.013016 | | 1 1 1 1 | 24 3 4 4 | 192 171 | (-) 18507 | -0.007053 | | 1 1 1 1 | 29 3 4 4 | 197 171 | (-) 19477 | 0.009011 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.011682 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.010806 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.010582 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.011110 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.020221 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.020826 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.018512 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.019622 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.023141 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.024590 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.020714 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.023152 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.013158 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.015068 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.011892 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.013871 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008545 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.010345 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.007253 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.009629 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.010373 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.017111 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.019863 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.015515 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.017517 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.020045 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.024105 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.017777 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.020795 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.012782 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.015680 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.010986 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.013306 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (+) 28137 | -0.007908 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | -0.009887 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | 0.007165 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (+) 25599 | 0.007340 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | 0.008391 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | 0.008705 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.010757 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.008399 | | 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | 0.007535 | | 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | 0.007333 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.010582 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.011110 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.020221 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.020826 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.018512 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.019622 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.023141 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.024590 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.020714 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.023152 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.013158 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.015068 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.011892 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.013871 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008545 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.010345 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.007253 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.009629 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.010373 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.017111 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.019863 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.015515 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.017517 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.020045 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.024105 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.017777 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.020795 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.012782 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.015680 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.010986 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.013306 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (+) 35949 | -0.007908 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | -0.009887 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | 0.007165 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (+) 33070 | 0.007340 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | 0.008391 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | 0.008705 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.010757 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.008399 | | 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | 0.007535 | | 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | 0.007333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.196881 Printed all double excitations greater than 0.007037 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= 0.377469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255865 6.962433 2 0.339041 9.225774 3 0.377475 10.271625 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.707444275369738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1145 % Double Excitation Contribution (+/-): 0.9314 % / 1.9542 % ||T1||/||T2|| : 5.8014 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 | | 0.718140 | | 1 1 | 3 4 | 171 | | -0.553244 | | 1 1 | 6 4 | 174 | | -0.213480 | | 1 1 | 7 4 | 175 | | -0.203697 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | -0.007178 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007924 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.009808 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.007403 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.010849 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.008279 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.007246 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007297 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.010941 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.024748 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.028944 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.015771 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.010080 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.015000 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.007711 | | 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.007564 | | 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | 0.010049 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | 0.008926 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.017307 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.021349 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.011215 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.007928 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.011568 | | 1 1 1 1 | 29 3 4 4 | 197 171 | (-) 19477 | -0.007538 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.008947 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.007812 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.010348 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.011993 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.019755 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.023168 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.017596 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.019836 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.024046 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.028337 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.019835 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.023282 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.015696 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.018746 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.012589 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.015165 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008991 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.011211 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.008229 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.007264 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.008987 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.014187 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.017666 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.012457 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.014470 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.018028 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.022090 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.014072 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.016970 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.012632 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.015241 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009518 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011621 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | 0.008553 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.006943 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.006873 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009175 | | 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | -0.007034 | | 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | -0.007362 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.010348 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.011993 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.019755 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.023168 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.017596 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.019836 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.024046 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.028337 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.019835 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.023282 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.015696 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.018746 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.012589 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.015165 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008991 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.011211 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.008229 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.007264 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.008987 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.014187 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.017666 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.012457 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.014470 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.018028 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.022090 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.014072 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.016970 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.012632 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.015241 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009518 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011621 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | 0.008553 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.006943 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.006873 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009175 | | 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | -0.007034 | | 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | -0.007362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.197093 Printed all double excitations greater than 0.006795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1508 % Double Excitation Contribution (+/-): 0.9363 % / 1.9129 % ||T1||/||T2|| : 5.8394 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 | | 0.789084 | | 1 1 | 4 4 | 172 | | -0.429645 | | 1 1 | 6 4 | 174 | | -0.210435 | | 1 1 | 7 4 | 175 | | 0.209522 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 3 | 176 114 | (+) 15514 | -0.007535 | | 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | -0.008558 | | 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | -0.010688 | | 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | -0.011846 | | 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | 0.008327 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.015333 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.007636 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.008162 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.015776 | | 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | -0.007021 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.028426 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.032817 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | -0.019917 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.010157 | | 1 1 1 1 | 21 2 4 4 | 189 170 | (-) 17936 | 0.016081 | | 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | -0.009459 | | 1 1 1 1 | 26 2 4 4 | 194 170 | (-) 18891 | -0.006944 | | 1 1 1 1 | 29 2 4 4 | 197 170 | (-) 19476 | 0.011780 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | 0.008050 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.008531 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | -0.014071 | | 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | -0.016801 | | 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | 0.009971 | | 1 1 1 1 | 21 4 4 4 | 189 172 | (-) 17938 | -0.008678 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.007864 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.007034 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.011644 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.012595 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.021563 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.023538 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.020251 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.022646 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.024509 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.027797 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.023808 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.027334 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | 0.014070 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | 0.017041 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | 0.013809 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | 0.016456 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.010007 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.012323 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | 0.008604 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.011136 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.012325 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.009142 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.011667 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | -0.013126 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | -0.014872 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | 0.011622 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | 0.014195 | | 2 1 2 1 | 8 4 1 4 | 232 172 | (+) 26968 | -0.007927 | | 2 1 2 1 | 8 4 1 4 | 232 172 | (-) 26968 | -0.009467 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (+) 27433 | -0.007269 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | -0.008798 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.006936 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | -0.007180 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.011644 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.012595 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.021563 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.023538 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.020251 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.022646 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.024509 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.027797 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.023808 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.027334 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | 0.014070 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | 0.017041 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | 0.013809 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | 0.016456 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.010007 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.012323 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | 0.008604 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.011136 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.012325 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.009142 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.011667 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | -0.013126 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | -0.014872 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | 0.011622 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | 0.014195 | | 3 1 3 1 | 8 4 1 4 | 263 172 | (+) 34625 | -0.007927 | | 3 1 3 1 | 8 4 1 4 | 263 172 | (-) 34625 | -0.009467 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (+) 35152 | -0.007269 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | -0.008798 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.006936 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | -0.007180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.197130 Printed all double excitations greater than 0.006752 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9076 % Double Excitation Contribution (+/-): 1.0182 % / 2.0742 % ||T1||/||T2|| : 5.5979 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 | | 0.655613 | | 1 1 | 3 4 | 171 | | 0.631670 | | 1 1 | 6 4 | 174 | | 0.277871 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007325 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.009297 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | -0.008580 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.010097 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | -0.009498 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.009280 | | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.023605 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.030134 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.028616 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.016247 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.008927 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.013718 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.007766 | | 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | 0.009588 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.008743 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | -0.011728 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.021016 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.025568 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | -0.014468 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.008570 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.013013 | | 1 1 1 1 | 24 3 4 4 | 192 171 | (-) 18507 | -0.007052 | | 1 1 1 1 | 29 3 4 4 | 197 171 | (-) 19477 | 0.009010 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | 0.011675 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | 0.010802 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.010573 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.011101 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.020206 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.020810 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.018499 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.019609 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.023128 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.024577 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.020705 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.023144 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.013154 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.015064 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.011891 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.013869 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008545 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.010344 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.007253 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | -0.009621 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | -0.010365 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.017098 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.019850 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | 0.015503 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | 0.017506 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.020034 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.024095 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | -0.017769 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | -0.020788 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.012777 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.015677 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.010984 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.013305 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (+) 28137 | -0.007907 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | -0.009887 | | 2 1 2 1 | 15 3 1 4 | 239 171 | (-) 28612 | 0.007165 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (+) 25599 | 0.007335 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | 0.008387 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | 0.008700 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | 0.010754 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | -0.008397 | | 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | 0.007534 | | 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | 0.007330 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.010573 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.011101 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.020206 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.020810 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.018499 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.019609 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.023128 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.024577 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.020705 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.023144 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.013154 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.015064 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.011891 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.013869 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008545 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.010344 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.007253 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | -0.009621 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | -0.010365 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.017098 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.019850 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | 0.015503 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | 0.017506 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.020034 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.024095 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | -0.017769 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | -0.020788 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.012777 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.015677 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.010984 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.013305 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (+) 35949 | -0.007907 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | -0.009887 | | 3 1 3 1 | 15 3 1 4 | 270 171 | (-) 36486 | 0.007165 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (+) 33070 | 0.007335 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | 0.008387 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | 0.008700 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | 0.010754 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | -0.008397 | | 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | 0.007534 | | 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | 0.007330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.196883 Printed all double excitations greater than 0.007034 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= 0.339041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255880 6.962840 2 0.339031 9.225495 Converged root to diff. 0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.745888818619775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1546 % Double Excitation Contribution (+/-): 0.9160 % / 1.9295 % ||T1||/||T2|| : 5.8433 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 | | 0.718277 | | 1 1 | 3 4 | 171 | | -0.553303 | | 1 1 | 6 4 | 174 | | -0.213451 | | 1 1 | 7 4 | 175 | | -0.203784 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | -0.007148 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007908 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.009775 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.007379 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.010830 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.008265 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.007249 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.007179 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.010806 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.024452 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.028751 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.015723 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.010044 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.014966 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.007704 | | 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.007560 | | 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | 0.010059 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | 0.008814 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.017103 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.021210 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.011182 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.007900 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.011542 | | 1 1 1 1 | 29 3 4 4 | 197 171 | (-) 19477 | -0.007544 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.008845 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.007760 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.010167 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.011814 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.019458 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.022871 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.017365 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.019613 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.023785 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.028075 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.019693 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.023140 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.015597 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.018643 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.012558 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.015132 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008980 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.011199 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.008227 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.007139 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.008859 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.013978 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.017453 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.012296 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.014312 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.017840 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.021900 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.013973 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.016871 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.012555 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.015163 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009494 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011596 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (+) 28137 | 0.006758 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | 0.008543 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.006864 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.006803 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.009104 | | 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | -0.007003 | | 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | -0.007318 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.010167 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.011814 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.019458 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.022871 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.017365 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.019613 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.023785 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.028075 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.019693 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.023140 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.015597 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.018643 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.012558 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.015132 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008980 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.011199 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.008227 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.007139 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.008859 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.013978 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.017453 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.012296 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.014312 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.017840 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.021900 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.013973 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.016871 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.012555 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.015163 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009494 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011596 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (+) 35949 | 0.006758 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | 0.008543 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.006864 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.006803 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.009104 | | 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | -0.007003 | | 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | -0.007318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.197134 Printed all double excitations greater than 0.006747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1882 % Double Excitation Contribution (+/-): 0.9219 % / 1.8898 % ||T1||/||T2|| : 5.8792 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 | | 0.789199 | | 1 1 | 4 4 | 172 | | -0.429627 | | 1 1 | 6 4 | 174 | | -0.210546 | | 1 1 | 7 4 | 175 | | 0.209543 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 3 | 176 114 | (+) 15514 | -0.007508 | | 1 1 1 1 | 14 2 4 3 | 182 114 | (+) 16585 | -0.008544 | | 1 1 1 1 | 2 8 4 3 | 170 120 | (-) 14485 | -0.010656 | | 1 1 1 1 | 2 14 4 3 | 170 126 | (-) 14491 | -0.011828 | | 1 1 1 1 | 2 24 4 3 | 170 136 | (-) 14501 | 0.008331 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.015072 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.007512 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.008059 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.015527 | | 1 1 1 1 | 6 2 4 4 | 174 170 | (-) 15221 | -0.006980 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.028118 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.032624 | | 1 1 1 1 | 16 2 4 4 | 184 170 | (-) 17006 | -0.019864 | | 1 1 1 1 | 18 2 4 4 | 186 170 | (-) 17375 | -0.010124 | | 1 1 1 1 | 21 2 4 4 | 189 170 | (-) 17936 | 0.016048 | | 1 1 1 1 | 24 2 4 4 | 192 170 | (-) 18506 | -0.009451 | | 1 1 1 1 | 26 2 4 4 | 194 170 | (-) 18891 | -0.006942 | | 1 1 1 1 | 29 2 4 4 | 197 170 | (-) 19476 | 0.011790 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | 0.007935 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.008432 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | -0.013921 | | 1 1 1 1 | 13 4 4 4 | 181 172 | (-) 16462 | -0.016706 | | 1 1 1 1 | 16 4 4 4 | 184 172 | (-) 17008 | 0.009945 | | 1 1 1 1 | 21 4 4 4 | 189 172 | (-) 17938 | -0.008661 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.007827 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | 0.007008 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (+) 25370 | -0.011460 | | 2 1 2 1 | 1 2 1 4 | 225 170 | (-) 25370 | -0.012423 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (+) 25595 | 0.021264 | | 2 1 2 1 | 2 2 1 4 | 226 170 | (-) 25595 | 0.023253 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (+) 25821 | 0.020017 | | 2 1 2 1 | 3 2 1 4 | 227 170 | (-) 25821 | 0.022421 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (+) 26048 | 0.024256 | | 2 1 2 1 | 4 2 1 4 | 228 170 | (-) 26048 | 0.027547 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (+) 26735 | -0.023657 | | 2 1 2 1 | 7 2 1 4 | 231 170 | (-) 26735 | -0.027184 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (+) 26966 | 0.013983 | | 2 1 2 1 | 8 2 1 4 | 232 170 | (-) 26966 | 0.016952 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (+) 27431 | 0.013777 | | 2 1 2 1 | 10 2 1 4 | 234 170 | (-) 27431 | 0.016423 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (+) 28136 | -0.009996 | | 2 1 2 1 | 13 2 1 4 | 237 170 | (-) 28136 | -0.012310 | | 2 1 2 1 | 15 2 1 4 | 239 170 | (-) 28611 | 0.008603 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (+) 25597 | -0.010995 | | 2 1 2 1 | 2 4 1 4 | 226 172 | (-) 25597 | -0.012189 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (+) 25823 | -0.009034 | | 2 1 2 1 | 3 4 1 4 | 227 172 | (-) 25823 | -0.011558 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (+) 26050 | -0.013005 | | 2 1 2 1 | 4 4 1 4 | 228 172 | (-) 26050 | -0.014753 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (+) 26737 | 0.011552 | | 2 1 2 1 | 7 4 1 4 | 231 172 | (-) 26737 | 0.014124 | | 2 1 2 1 | 8 4 1 4 | 232 172 | (+) 26968 | -0.007883 | | 2 1 2 1 | 8 4 1 4 | 232 172 | (-) 26968 | -0.009421 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (+) 27433 | -0.007253 | | 2 1 2 1 | 10 4 1 4 | 234 172 | (-) 27433 | -0.008781 | | 2 1 2 1 | 7 6 1 4 | 231 174 | (-) 26739 | 0.006907 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | -0.007156 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (+) 32810 | -0.011460 | | 3 1 3 1 | 1 2 1 4 | 256 170 | (-) 32810 | -0.012423 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (+) 33066 | 0.021264 | | 3 1 3 1 | 2 2 1 4 | 257 170 | (-) 33066 | 0.023253 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (+) 33323 | 0.020017 | | 3 1 3 1 | 3 2 1 4 | 258 170 | (-) 33323 | 0.022421 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (+) 33581 | 0.024256 | | 3 1 3 1 | 4 2 1 4 | 259 170 | (-) 33581 | 0.027547 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (+) 34361 | -0.023657 | | 3 1 3 1 | 7 2 1 4 | 262 170 | (-) 34361 | -0.027184 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (+) 34623 | 0.013983 | | 3 1 3 1 | 8 2 1 4 | 263 170 | (-) 34623 | 0.016952 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (+) 35150 | 0.013777 | | 3 1 3 1 | 10 2 1 4 | 265 170 | (-) 35150 | 0.016423 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (+) 35948 | -0.009996 | | 3 1 3 1 | 13 2 1 4 | 268 170 | (-) 35948 | -0.012310 | | 3 1 3 1 | 15 2 1 4 | 270 170 | (-) 36485 | 0.008603 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (+) 33068 | -0.010995 | | 3 1 3 1 | 2 4 1 4 | 257 172 | (-) 33068 | -0.012189 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (+) 33325 | -0.009034 | | 3 1 3 1 | 3 4 1 4 | 258 172 | (-) 33325 | -0.011558 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (+) 33583 | -0.013005 | | 3 1 3 1 | 4 4 1 4 | 259 172 | (-) 33583 | -0.014753 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (+) 34363 | 0.011552 | | 3 1 3 1 | 7 4 1 4 | 262 172 | (-) 34363 | 0.014124 | | 3 1 3 1 | 8 4 1 4 | 263 172 | (+) 34625 | -0.007883 | | 3 1 3 1 | 8 4 1 4 | 263 172 | (-) 34625 | -0.009421 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (+) 35152 | -0.007253 | | 3 1 3 1 | 10 4 1 4 | 265 172 | (-) 35152 | -0.008781 | | 3 1 3 1 | 7 6 1 4 | 262 174 | (-) 34365 | 0.006907 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | -0.007156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.197168 Printed all double excitations greater than 0.006707 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255880 6.962840 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.829039863585791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2298 % Double Excitation Contribution (+/-): 0.8871 % / 1.8831 % ||T1||/||T2|| : 5.9244 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 | | 0.718440 | | 1 1 | 3 4 | 171 | | -0.553539 | | 1 1 | 6 4 | 174 | | -0.213553 | | 1 1 | 7 4 | 175 | | -0.203988 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | -0.007088 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.007873 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.009710 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.007333 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.010791 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.008237 | | 1 1 1 1 | 1 24 4 3 | 169 136 | (-) 14332 | 0.007251 | | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.006956 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.010554 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.023891 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.028375 | | 1 1 1 1 | 16 1 4 4 | 184 169 | (-) 17005 | -0.015627 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | -0.009971 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | 0.014896 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.007686 | | 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | -0.007547 | | 1 1 1 1 | 29 1 4 4 | 197 169 | (-) 19475 | 0.010074 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | 0.008608 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.016727 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.020947 | | 1 1 1 1 | 16 3 4 4 | 184 171 | (-) 17007 | 0.011118 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | 0.007846 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | -0.011491 | | 1 1 1 1 | 29 3 4 4 | 197 171 | (-) 19477 | -0.007554 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.008656 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.007667 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (+) 25369 | -0.009827 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.011478 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | 0.018897 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | 0.022313 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.016932 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.019191 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | 0.023285 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | 0.027575 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.019419 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.022868 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | 0.015400 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | 0.018444 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | 0.012492 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | 0.015066 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (+) 28135 | -0.008955 | | 2 1 2 1 | 13 1 1 4 | 237 169 | (-) 28135 | -0.011172 | | 2 1 2 1 | 15 1 1 4 | 239 169 | (-) 28610 | 0.008221 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (+) 25371 | 0.006906 | | 2 1 2 1 | 1 3 1 4 | 225 171 | (-) 25371 | 0.008623 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | -0.013591 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | -0.017059 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.012000 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.014022 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | -0.017488 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | -0.021546 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.013788 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.016686 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | -0.012408 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | -0.015016 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | -0.009446 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | -0.011549 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (+) 28137 | 0.006740 | | 2 1 2 1 | 13 3 1 4 | 237 171 | (-) 28137 | 0.008525 | | 2 1 2 1 | 2 6 1 4 | 226 174 | (-) 25599 | -0.006718 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (+) 26052 | -0.006669 | | 2 1 2 1 | 4 6 1 4 | 228 174 | (-) 26052 | -0.008973 | | 2 1 2 1 | 8 6 1 4 | 232 174 | (-) 26970 | -0.006945 | | 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | -0.007235 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (+) 32809 | -0.009827 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.011478 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | 0.018897 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | 0.022313 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.016932 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.019191 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | 0.023285 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | 0.027575 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.019419 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.022868 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | 0.015400 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | 0.018444 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | 0.012492 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | 0.015066 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (+) 35947 | -0.008955 | | 3 1 3 1 | 13 1 1 4 | 268 169 | (-) 35947 | -0.011172 | | 3 1 3 1 | 15 1 1 4 | 270 169 | (-) 36484 | 0.008221 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (+) 32811 | 0.006906 | | 3 1 3 1 | 1 3 1 4 | 256 171 | (-) 32811 | 0.008623 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | -0.013591 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | -0.017059 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.012000 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.014022 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | -0.017488 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | -0.021546 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.013788 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.016686 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | -0.012408 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | -0.015016 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | -0.009446 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | -0.011549 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (+) 35949 | 0.006740 | | 3 1 3 1 | 13 3 1 4 | 268 171 | (-) 35949 | 0.008525 | | 3 1 3 1 | 2 6 1 4 | 257 174 | (-) 33070 | -0.006718 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (+) 33585 | -0.006669 | | 3 1 3 1 | 4 6 1 4 | 259 174 | (-) 33585 | -0.008973 | | 3 1 3 1 | 8 6 1 4 | 263 174 | (-) 34627 | -0.006945 | | 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | -0.007235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.197210 Printed all double excitations greater than 0.006658 ******************************************************************************* -------------------------- 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= 0.408128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3338933120 9.0856991986 2 0.3402273943 9.2580583446 3 0.4059841296 11.0473901341 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.751026233692073 @@ 2 2 -106.744692151429916 @@ 2 3 -106.678935416098454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3574 % Double Excitation Contribution : 7.6426 % ||T1||/||T2|| : 3.4763 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 | | 0.743075 | | 2 1 | 2 4 | 95 | | -0.508167 | | 2 1 | 4 4 | 97 | | -0.195048 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.058510 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.061873 | | 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.055340 | | 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.056265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9284 Printed all single excitations greater than 0.192205 Printed all double excitations greater than 0.055291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5863 % Double Excitation Contribution : 7.4137 % ||T1||/||T2|| : 3.5339 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 | | 0.705059 | | 1 2 | 3 1 | 127 | | -0.524069 | | 1 2 | 6 1 | 130 | | -0.199185 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.061072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9029 Printed all single excitations greater than 0.192444 Printed all double excitations greater than 0.054456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2587 % Double Excitation Contribution : 7.7413 % ||T1||/||T2|| : 3.4522 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 | | 0.551280 | | 2 1 | 2 4 | 95 | | 0.721029 | | 2 1 | 4 4 | 97 | | 0.292613 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.057986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.192103 Printed all double excitations greater than 0.055647 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= 0.405984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333896 9.085762 2 0.340227 9.258054 3 0.405987 11.047468 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.678932569288889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3624 % Double Excitation Contribution : 7.6376 % ||T1||/||T2|| : 3.4775 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 | | 0.743087 | | 2 1 | 2 4 | 95 | | -0.508183 | | 2 1 | 4 4 | 97 | | -0.195047 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.058476 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.061851 | | 2 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.055313 | | 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.056239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9284 Printed all single excitations greater than 0.192211 Printed all double excitations greater than 0.055272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5906 % Double Excitation Contribution : 7.4094 % ||T1||/||T2|| : 3.5350 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 | | 0.705079 | | 1 2 | 3 1 | 127 | | -0.524082 | | 1 2 | 6 1 | 130 | | -0.199186 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.061051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9029 Printed all single excitations greater than 0.192448 Printed all double excitations greater than 0.054441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2639 % Double Excitation Contribution : 7.7361 % ||T1||/||T2|| : 3.4535 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 | | 0.551306 | | 2 1 | 2 4 | 95 | | 0.721048 | | 2 1 | 4 4 | 97 | | 0.292607 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.057968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.192108 Printed all double excitations greater than 0.055628 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= 0.340227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333917 9.086341 2 0.340211 9.257620 Converged root to diff. 0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.744708277758392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5125 % Double Excitation Contribution : 7.4875 % ||T1||/||T2|| : 3.5151 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 | | 0.743417 | | 2 1 | 2 4 | 95 | | -0.508305 | | 2 1 | 4 4 | 97 | | -0.195084 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.057376 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.061212 | | 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.055408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.192367 Printed all double excitations greater than 0.054726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7156 % Double Excitation Contribution : 7.2844 % ||T1||/||T2|| : 3.5676 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 | | 0.705319 | | 1 2 | 3 1 | 127 | | -0.524172 | | 1 2 | 6 1 | 130 | | -0.199200 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 15 1 4 | 20 183 | 35692 | 0.060455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9031 Printed all single excitations greater than 0.192578 Printed all double excitations greater than 0.053979 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.333917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333916 9.086306 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.751003933306535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5259 % Double Excitation Contribution : 7.4741 % ||T1||/||T2|| : 3.5185 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 | | 0.743457 | | 2 1 | 2 4 | 95 | | -0.508348 | | 2 1 | 4 4 | 97 | | -0.195110 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.057275 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.061152 | | 1 1 2 1 | 46 25 1 3 | 170 137 | 26826 | 0.055330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.192381 Printed all double excitations greater than 0.054677 ******************************************************************************* -------------------------- 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= 0.406811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3321337389 9.0378187779 2 0.3369156786 9.1679419761 3 0.4048437322 11.0163583416 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.752785806827731 @@ 2 2 -106.748003867136973 @@ 2 3 -106.680075813523700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2149 % Double Excitation Contribution (+/-): 0.8351 % / 1.9501 % ||T1||/||T2|| : 5.9080 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 | | 0.744267 | | 2 1 | 2 4 | 95 | | -0.527104 | | 2 1 | 3 4 | 96 | | -0.201642 | | 2 1 | 4 4 | 97 | | -0.212915 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | 0.007520 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.010250 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.008151 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.011217 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.007677 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.013345 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.010368 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.013703 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008450 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.029309 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.031013 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.011395 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.012241 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.021216 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.023157 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.019317 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.021137 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.024632 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027696 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.021934 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.025070 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.014823 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.017509 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013062 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.015498 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.009408 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011553 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.008220 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.009233 | | 2 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | 0.006757 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.009553 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.019344 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.020567 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011006 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.007189 | | 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.010727 | | 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007171 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.014620 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.008148 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.013066 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.012795 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019252 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.013904 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.016107 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.010627 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.013126 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.009189 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010672 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (+) 27121 | 0.006733 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007951 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.007401 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.008107 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.014233 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.015731 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.012188 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.013606 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.017262 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019448 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.013872 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.016168 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.011230 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.013027 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008920 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010613 | | 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007883 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.006801 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.007661 | | 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.006766 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007153 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.017550 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.009989 | | 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.015323 | | 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008532 | | 1 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.007010 | | 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010661 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.011508 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.013838 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.022711 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.017104 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.021012 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.022478 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.027632 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.021988 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.025188 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.014545 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.017543 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.013218 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.015568 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.009580 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.011626 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | 0.007023 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.007732 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.008248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197195 Printed all double excitations greater than 0.006675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5315 % Double Excitation Contribution (+/-): 0.6844 % / 1.7842 % ||T1||/||T2|| : 6.2857 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 | | 0.703823 | | 1 2 | 3 1 | 127 | | -0.532898 | | 1 2 | 6 1 | 130 | | -0.202390 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.006528 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.007144 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.006407 | | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | -0.008898 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.009751 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.011301 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.022200 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.020185 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.028633 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.024792 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.020177 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.017178 | | 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.012061 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | -0.009028 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.007750 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.009421 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.010898 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.018122 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.021038 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.016024 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.018127 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.022305 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.025935 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.018170 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.021079 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.014662 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.017227 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.011589 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.013902 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.008146 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.009768 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | -0.007165 | | 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | 0.006684 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007362 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.008015 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.016059 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.014431 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.021346 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.017787 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.015761 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.012863 | | 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | -0.009001 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.006937 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.006476 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.008029 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.012795 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.015793 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.011077 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.012979 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.016499 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.019953 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.012591 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.015054 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.011685 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.013883 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008620 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010498 | | 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | -0.007337 | | 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007718 | | 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.008105 | | 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | 0.006783 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.008360 | | 2 1 1 1 | 20 22 4 4 | 113 190 | (-) 37157 | 0.006524 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.018646 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.012421 | | 2 1 1 1 | 3 24 1 4 | 3 192 | (-) 37439 | 0.006370 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | -0.020025 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.014201 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.007419 | | 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | 0.006816 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.006320 | | 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.011054 | | 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.007647 | | 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | -0.011801 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.022909 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | -0.022700 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.012703 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | 0.007591 | | 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | -0.010924 | | 1 1 2 1 | 17 17 1 4 | 141 185 | (-) 36205 | -0.007890 | | 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.008667 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.016353 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.016372 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.008604 | | 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | 0.008371 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | -0.006926 | | 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.010674 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.007026 | | 1 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | -0.006329 | | 1 1 2 1 | 39 56 1 4 | 163 224 | (-) 43871 | -0.006842 | | 4 1 3 1 | 5 14 1 4 | 185 182 | (-) 35661 | -0.007432 | | 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | -0.009694 | | 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | 0.007405 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.006842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9152 Printed all single excitations greater than 0.197516 Printed all double excitations greater than 0.006285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0396 % Double Excitation Contribution (+/-): 0.9543 % / 2.0061 % ||T1||/||T2|| : 5.7253 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 | | 0.582800 | | 2 1 | 2 4 | 95 | | 0.722764 | | 2 1 | 4 4 | 97 | | 0.306949 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.008205 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.008955 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.010730 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.008669 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.010925 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.007399 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.024135 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.025406 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.009399 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.009999 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.017144 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.018561 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.016335 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.017646 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.019301 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.021701 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.018528 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.020910 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.010955 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013172 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.010501 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.012446 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.007579 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.009298 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.012266 | | 2 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.009385 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.012778 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007523 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.027110 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.029038 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.016163 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.009791 | | 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.014802 | | 2 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.007906 | | 2 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.007131 | | 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.010167 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.012854 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.020154 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.019597 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.019569 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.016343 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.026163 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.020319 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.023150 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.013834 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.017487 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.012663 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.014917 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (+) 27121 | -0.009218 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | 0.011077 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007985 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.010524 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.011339 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.019831 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.021815 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.017580 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.019385 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.023607 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.026659 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.020039 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.023137 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.014879 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.017452 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.012464 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.014834 | | 2 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | -0.008962 | | 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | 0.011024 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007988 | | 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.010550 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.010142 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (+) 27687 | -0.006943 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007751 | | 2 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.008164 | | 2 1 1 1 | 15 30 3 3 | 77 142 | (+) 27713 | 0.007333 | | 2 1 1 1 | 15 30 3 3 | 77 142 | (-) 27713 | -0.008385 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (+) 27715 | 0.009425 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.010908 | | 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007845 | | 2 1 1 1 | 21 30 3 3 | 83 142 | (+) 27719 | 0.006944 | | 2 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.008035 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.014917 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.007736 | | 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.012097 | | 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.007106 | | 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.008671 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.009433 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.027704 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.019387 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.015346 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.017677 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.023041 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.022070 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.018611 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.021043 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.011487 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.013255 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.010475 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.012492 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.007536 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.009336 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (+) 27004 | 0.007112 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.009776 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (+) 27010 | 0.007780 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.010764 | | 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | 0.007304 | | 1 1 2 1 | 30 28 1 3 | 154 140 | (+) 27398 | -0.007990 | | 4 1 3 1 | 11 29 1 3 | 191 141 | (-) 27631 | -0.009744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197017 Printed all double excitations greater than 0.006882 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= 0.404844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332114 9.037285 2 0.336899 9.167480 3 0.404823 11.015791 Converged root to diff. 0.000021 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.680096667564698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2148 % Double Excitation Contribution (+/-): 0.8351 % / 1.9501 % ||T1||/||T2|| : 5.9080 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 | | 0.744312 | | 2 1 | 2 4 | 95 | | -0.527095 | | 2 1 | 3 4 | 96 | | -0.201652 | | 2 1 | 4 4 | 97 | | -0.212910 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | 0.007521 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.010251 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.008152 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.011218 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.007678 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.013346 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.010368 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.013703 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008451 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.029311 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.031015 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.011396 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.012242 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.021218 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.023158 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.019319 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.021138 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.024633 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027698 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.021935 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.025072 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.014823 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.017510 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013063 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.015499 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.009409 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011554 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.008220 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.009233 | | 2 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | 0.006757 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.009553 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.019343 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.020566 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011006 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.007189 | | 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.010727 | | 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007171 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.014619 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.008148 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.013066 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.012794 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019251 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.013903 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.016107 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.010627 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.013125 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.009189 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010671 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (+) 27121 | 0.006732 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007951 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.007401 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.008107 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.014232 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.015731 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.012187 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.013606 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.017262 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019448 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.013872 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.016168 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.011230 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.013026 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008919 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010613 | | 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007883 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.006801 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.007661 | | 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.006766 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007153 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.017551 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.009990 | | 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.015324 | | 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008533 | | 1 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.007011 | | 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010662 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.011509 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.013839 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.022713 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.017105 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.021013 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.022479 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.027633 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.021990 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.025190 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.014546 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.017544 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.013218 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.015569 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.009581 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.011626 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | 0.007023 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.007732 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.008248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197195 Printed all double excitations greater than 0.006676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5315 % Double Excitation Contribution (+/-): 0.6844 % / 1.7842 % ||T1||/||T2|| : 6.2857 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 | | 0.703846 | | 1 2 | 3 1 | 127 | | -0.532917 | | 1 2 | 6 1 | 130 | | -0.202398 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.006524 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.007139 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.006403 | | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | -0.008898 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.009752 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.011302 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.022200 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.020186 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.028634 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.024792 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.020177 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.017178 | | 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.012061 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | -0.009028 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.007750 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.009421 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.010899 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.018123 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.021039 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.016025 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.018127 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.022306 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.025935 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.018170 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.021079 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.014663 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.017228 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.011589 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.013903 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.008146 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.009769 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | -0.007165 | | 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | 0.006684 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007362 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.008015 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.016060 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.014432 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.021347 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.017788 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.015761 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.012863 | | 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | -0.009001 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.006937 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.006476 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.008030 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.012796 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.015794 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.011077 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.012980 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.016500 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.019954 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.012591 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.015055 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.011686 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.013883 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008620 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010498 | | 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | -0.007338 | | 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007718 | | 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.008105 | | 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | 0.006783 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.008360 | | 2 1 1 1 | 20 22 4 4 | 113 190 | (-) 37157 | 0.006524 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.018647 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.012422 | | 2 1 1 1 | 3 24 1 4 | 3 192 | (-) 37439 | 0.006371 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | -0.020026 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.014201 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.007419 | | 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | 0.006816 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.006316 | | 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.011055 | | 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.007647 | | 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | -0.011801 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.022910 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | -0.022701 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.012704 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | 0.007591 | | 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | -0.010925 | | 1 1 2 1 | 17 17 1 4 | 141 185 | (-) 36205 | -0.007891 | | 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.008668 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.016354 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.016372 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.008604 | | 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | 0.008371 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | -0.006926 | | 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.010674 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.007026 | | 1 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | -0.006329 | | 1 1 2 1 | 39 56 1 4 | 163 224 | (-) 43871 | -0.006842 | | 4 1 3 1 | 5 14 1 4 | 185 182 | (-) 35661 | -0.007432 | | 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | -0.009695 | | 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | 0.007405 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.006842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9153 Printed all single excitations greater than 0.197516 Printed all double excitations greater than 0.006285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0396 % Double Excitation Contribution (+/-): 0.9543 % / 2.0061 % ||T1||/||T2|| : 5.7253 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 | | 0.582769 | | 2 1 | 2 4 | 95 | | 0.722785 | | 2 1 | 4 4 | 97 | | 0.306958 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.008204 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.008955 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.010729 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.008669 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.010925 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.007398 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.024134 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.025405 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.009399 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.009999 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.017143 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.018560 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.016335 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.017646 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.019300 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.021699 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.018527 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.020909 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.010955 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013171 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.010500 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.012446 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.007578 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.009298 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.012267 | | 2 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.009386 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.012779 | | 2 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007524 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.027111 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.029039 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.016164 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.009791 | | 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.014803 | | 2 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.007906 | | 2 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.007131 | | 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.010167 | | 2 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.012854 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.020154 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | 0.019597 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.019570 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | 0.016343 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.026164 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | -0.020320 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.023151 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | 0.013834 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.017488 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | 0.012663 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.014918 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (+) 27121 | -0.009219 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | 0.011077 | | 2 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007985 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | -0.010525 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.011340 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | 0.019832 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.021816 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.017580 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.019386 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.023608 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.026659 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.020040 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.023137 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.014879 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.017453 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.012464 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.014835 | | 2 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | -0.008962 | | 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | 0.011024 | | 2 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007988 | | 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.010551 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.010142 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (+) 27687 | -0.006943 | | 2 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007751 | | 2 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.008164 | | 2 1 1 1 | 15 30 3 3 | 77 142 | (+) 27713 | 0.007333 | | 2 1 1 1 | 15 30 3 3 | 77 142 | (-) 27713 | -0.008385 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (+) 27715 | 0.009426 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.010909 | | 2 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007845 | | 2 1 1 1 | 21 30 3 3 | 83 142 | (+) 27719 | 0.006944 | | 2 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.008036 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.014916 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.007735 | | 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.012096 | | 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.007106 | | 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.008670 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.009433 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.027703 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.019386 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.015346 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.017676 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.023040 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.022069 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.018610 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.021042 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.011486 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.013255 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.010474 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.012491 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.007536 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.009335 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (+) 27004 | 0.007112 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | -0.009776 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (+) 27010 | 0.007780 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | -0.010765 | | 1 1 2 1 | 44 26 1 3 | 168 138 | (-) 27020 | 0.007304 | | 1 1 2 1 | 30 28 1 3 | 154 140 | (+) 27398 | -0.007990 | | 4 1 3 1 | 11 29 1 3 | 191 141 | (-) 27631 | -0.009744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197017 Printed all double excitations greater than 0.006882 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= 0.336899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332135 9.037846 2 0.336850 9.166141 Converged root to diff. 0.000049 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.748070042996872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2784 % Double Excitation Contribution (+/-): 0.8140 % / 1.9076 % ||T1||/||T2|| : 5.9785 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 | | 0.744464 | | 2 1 | 2 4 | 95 | | -0.527080 | | 2 1 | 3 4 | 96 | | -0.201616 | | 2 1 | 4 4 | 97 | | -0.212854 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | 0.007468 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.010192 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.008125 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.011184 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.007681 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.012939 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.010093 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.013317 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008323 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.028722 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.030670 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.011068 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.011934 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.020685 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.022649 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.018904 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.020742 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.024173 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027246 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.021672 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.024810 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.014656 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.017339 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013006 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.015439 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.009388 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011529 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.008216 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.008992 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.009326 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.018998 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.020361 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.010954 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.007150 | | 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.010687 | | 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007178 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.014332 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.007992 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.012844 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.012597 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.018995 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.013751 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.015961 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.010526 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.013016 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.009149 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010633 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (+) 27121 | 0.006716 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007934 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.007210 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.007929 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.013919 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.015434 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.011948 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.013376 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.016985 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019179 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.013721 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.016017 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.011119 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.012916 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008882 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010574 | | 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007866 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.006711 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.007604 | | 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.006719 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.006607 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007091 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.017460 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.009929 | | 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.015263 | | 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008519 | | 1 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.007004 | | 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010677 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.011193 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.013499 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.022207 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.016745 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.020621 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.022067 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.027187 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.021726 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.024930 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.014384 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.017373 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.013160 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.015509 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.009559 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.011601 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | 0.006987 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.007710 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.008243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.197260 Printed all double excitations greater than 0.006599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5818 % Double Excitation Contribution (+/-): 0.6679 % / 1.7503 % ||T1||/||T2|| : 6.3524 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 | | 0.703985 | | 1 2 | 3 1 | 127 | | -0.532989 | | 1 2 | 6 1 | 130 | | -0.202440 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.006400 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.007073 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.006311 | | 2 1 1 1 | 15 14 4 4 | 108 182 | (-) 35584 | -0.008853 | | 2 1 1 1 | 21 14 4 4 | 114 182 | (-) 35590 | -0.009726 | | 2 1 1 1 | 17 15 1 4 | 17 183 | (-) 35689 | 0.011088 | | 2 1 1 1 | 18 15 1 4 | 18 183 | (-) 35690 | -0.021852 | | 2 1 1 1 | 19 15 1 4 | 19 183 | (-) 35691 | -0.019910 | | 2 1 1 1 | 20 15 1 4 | 20 183 | (-) 35692 | -0.028319 | | 2 1 1 1 | 23 15 1 4 | 23 183 | (-) 35695 | 0.024612 | | 2 1 1 1 | 24 15 1 4 | 24 183 | (-) 35696 | -0.020053 | | 2 1 1 1 | 26 15 1 4 | 26 183 | (-) 35698 | -0.017135 | | 2 1 1 1 | 29 15 1 4 | 29 183 | (-) 35701 | 0.012046 | | 2 1 1 1 | 31 15 1 4 | 31 183 | (-) 35703 | -0.009026 | | 2 1 1 1 | 2 15 2 4 | 33 183 | (-) 35705 | 0.007765 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (+) 35720 | -0.009178 | | 2 1 1 1 | 17 15 2 4 | 48 183 | (-) 35720 | 0.010663 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (+) 35721 | 0.017723 | | 2 1 1 1 | 18 15 2 4 | 49 183 | (-) 35721 | -0.020652 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (+) 35722 | 0.015715 | | 2 1 1 1 | 19 15 2 4 | 50 183 | (-) 35722 | -0.017827 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (+) 35723 | 0.021953 | | 2 1 1 1 | 20 15 2 4 | 51 183 | (-) 35723 | -0.025592 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (+) 35726 | -0.017975 | | 2 1 1 1 | 23 15 2 4 | 54 183 | (-) 35726 | 0.020888 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (+) 35727 | 0.014528 | | 2 1 1 1 | 24 15 2 4 | 55 183 | (-) 35727 | -0.017095 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (+) 35729 | 0.011545 | | 2 1 1 1 | 26 15 2 4 | 57 183 | (-) 35729 | -0.013858 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (+) 35732 | -0.008131 | | 2 1 1 1 | 29 15 2 4 | 60 183 | (-) 35732 | 0.009754 | | 2 1 1 1 | 31 15 2 4 | 62 183 | (-) 35734 | -0.007164 | | 2 1 1 1 | 30 17 3 4 | 92 185 | (-) 36156 | 0.006653 | | 2 1 1 1 | 5 17 4 4 | 98 185 | (-) 36162 | 0.007344 | | 2 1 1 1 | 1 18 1 4 | 1 186 | (-) 36261 | -0.007869 | | 2 1 1 1 | 2 18 1 4 | 2 186 | (-) 36262 | 0.015820 | | 2 1 1 1 | 3 18 1 4 | 3 186 | (-) 36263 | 0.014244 | | 2 1 1 1 | 4 18 1 4 | 4 186 | (-) 36264 | 0.021126 | | 2 1 1 1 | 7 18 1 4 | 7 186 | (-) 36267 | -0.017666 | | 2 1 1 1 | 8 18 1 4 | 8 186 | (-) 36268 | 0.015671 | | 2 1 1 1 | 10 18 1 4 | 10 186 | (-) 36270 | 0.012832 | | 2 1 1 1 | 13 18 1 4 | 13 186 | (-) 36273 | -0.008990 | | 2 1 1 1 | 15 18 1 4 | 15 186 | (-) 36275 | 0.006934 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (+) 36292 | 0.006313 | | 2 1 1 1 | 1 18 2 4 | 32 186 | (-) 36292 | -0.007866 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (+) 36293 | -0.012525 | | 2 1 1 1 | 2 18 2 4 | 33 186 | (-) 36293 | 0.015525 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (+) 36294 | -0.010870 | | 2 1 1 1 | 3 18 2 4 | 34 186 | (-) 36294 | 0.012776 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (+) 36295 | -0.016255 | | 2 1 1 1 | 4 18 2 4 | 35 186 | (-) 36295 | 0.019714 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (+) 36298 | 0.012463 | | 2 1 1 1 | 7 18 2 4 | 38 186 | (-) 36298 | -0.014927 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (+) 36299 | -0.011586 | | 2 1 1 1 | 8 18 2 4 | 39 186 | (-) 36299 | 0.013786 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (+) 36301 | -0.008590 | | 2 1 1 1 | 10 18 2 4 | 41 186 | (-) 36301 | 0.010467 | | 2 1 1 1 | 13 18 2 4 | 44 186 | (-) 36304 | -0.007327 | | 2 1 1 1 | 19 22 1 4 | 19 190 | (+) 37063 | 0.007522 | | 2 1 1 1 | 16 22 3 4 | 78 190 | (-) 37122 | 0.008027 | | 2 1 1 1 | 20 22 3 4 | 82 190 | (-) 37126 | 0.006748 | | 2 1 1 1 | 16 22 4 4 | 109 190 | (-) 37153 | 0.008272 | | 2 1 1 1 | 20 22 4 4 | 113 190 | (-) 37157 | 0.006485 | | 2 1 1 1 | 16 23 4 4 | 109 191 | (+) 37349 | -0.018193 | | 2 1 1 1 | 18 23 4 4 | 111 191 | (+) 37351 | 0.012130 | | 2 1 1 1 | 3 24 1 4 | 3 192 | (-) 37439 | 0.006314 | | 2 1 1 1 | 30 32 2 4 | 61 200 | (+) 39065 | -0.019750 | | 2 1 1 1 | 1 32 3 4 | 63 200 | (+) 39067 | 0.014015 | | 2 1 1 1 | 2 33 4 4 | 95 201 | (+) 39295 | -0.007396 | | 2 1 1 1 | 26 39 4 4 | 119 207 | (+) 40495 | 0.006770 | | 1 1 2 1 | 33 14 1 4 | 157 182 | (-) 35633 | 0.010674 | | 1 1 2 1 | 34 14 1 4 | 158 182 | (-) 35634 | -0.007413 | | 1 1 2 1 | 35 14 1 4 | 159 182 | (-) 35635 | -0.011447 | | 1 1 2 1 | 39 14 1 4 | 163 182 | (-) 35639 | -0.022416 | | 1 1 2 1 | 45 14 1 4 | 169 182 | (-) 35645 | -0.022435 | | 1 1 2 1 | 48 14 1 4 | 172 182 | (-) 35648 | 0.012632 | | 1 1 2 1 | 50 14 1 4 | 174 182 | (-) 35650 | 0.007547 | | 1 1 2 1 | 53 14 1 4 | 177 182 | (-) 35653 | -0.010883 | | 1 1 2 1 | 17 17 1 4 | 141 185 | (-) 36205 | -0.007626 | | 1 1 2 1 | 19 17 1 4 | 143 185 | (-) 36207 | 0.008423 | | 1 1 2 1 | 23 17 1 4 | 147 185 | (-) 36211 | 0.016021 | | 1 1 2 1 | 29 17 1 4 | 153 185 | (-) 36217 | 0.016194 | | 1 1 2 1 | 32 17 1 4 | 156 185 | (-) 36220 | -0.008560 | | 1 1 2 1 | 37 17 1 4 | 161 185 | (-) 36225 | 0.008341 | | 1 1 2 1 | 44 23 1 4 | 168 191 | (-) 37408 | 0.006225 | | 1 1 2 1 | 19 24 1 4 | 143 192 | (+) 37579 | -0.006882 | | 1 1 2 1 | 11 36 1 4 | 135 204 | (+) 39923 | 0.010599 | | 1 1 2 1 | 13 36 1 4 | 137 204 | (+) 39925 | -0.006979 | | 1 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | -0.006344 | | 1 1 2 1 | 39 56 1 4 | 163 224 | (-) 43871 | -0.006834 | | 4 1 3 1 | 5 14 1 4 | 185 182 | (-) 35661 | -0.007447 | | 4 1 3 1 | 13 43 1 4 | 193 211 | (+) 41353 | -0.009653 | | 4 1 3 1 | 15 43 1 4 | 195 211 | (+) 41355 | 0.007375 | | 1 3 2 3 | 53 20 1 1 | 177 275 | (-) 53881 | -0.006834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9152 Printed all single excitations greater than 0.197567 Printed all double excitations greater than 0.006220 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.332135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332153 9.038346 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.752766443091588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2827 % Double Excitation Contribution (+/-): 0.8127 % / 1.9046 % ||T1||/||T2|| : 5.9834 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 | | 0.744458 | | 2 1 | 2 4 | 95 | | -0.527111 | | 2 1 | 3 4 | 96 | | -0.201650 | | 2 1 | 4 4 | 97 | | -0.212871 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | 0.007462 | | 2 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.010185 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.008118 | | 2 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.011177 | | 2 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.007677 | | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.012917 | | 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.010078 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.013295 | | 2 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008312 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.028684 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.030643 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (+) 26854 | -0.011052 | | 2 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.011915 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.020657 | | 2 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.022617 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.018881 | | 2 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.020716 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.024148 | | 2 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027219 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.021655 | | 2 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.024791 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.014647 | | 2 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.017330 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013000 | | 2 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.015433 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.009384 | | 2 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011526 | | 2 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.008215 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.008979 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.009313 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.018978 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.020345 | | 2 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.010950 | | 2 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.007145 | | 2 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.010682 | | 2 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007176 | | 2 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.014315 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (+) 27111 | -0.007982 | | 2 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.012832 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (+) 27112 | -0.012582 | | 2 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.018977 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (+) 27115 | 0.013739 | | 2 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.015950 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (+) 27116 | -0.010518 | | 2 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.013009 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (+) 27118 | -0.009145 | | 2 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010629 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (+) 27121 | 0.006713 | | 2 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007931 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (+) 27140 | 0.007202 | | 2 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | -0.007919 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (+) 27141 | -0.013904 | | 2 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.015417 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.011937 | | 2 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.013364 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.016970 | | 2 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019162 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.013711 | | 2 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.016007 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.011113 | | 2 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.012909 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.008878 | | 2 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010570 | | 2 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007863 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.006706 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.007600 | | 2 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.006718 | | 2 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.006605 | | 2 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.007089 | | 1 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.017452 | | 1 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.009922 | | 1 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.015256 | | 1 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008517 | | 1 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.007001 | | 1 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010675 | | 1 1 2 1 | 43 25 1 3 | 167 137 | (-) 26823 | 0.011175 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (+) 26824 | 0.013479 | | 1 1 2 1 | 44 25 1 3 | 168 137 | (-) 26824 | -0.022175 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (+) 26825 | 0.016722 | | 1 1 2 1 | 45 25 1 3 | 169 137 | (-) 26825 | -0.020594 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (+) 26826 | 0.022043 | | 1 1 2 1 | 46 25 1 3 | 170 137 | (-) 26826 | -0.027159 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (+) 26829 | -0.021708 | | 1 1 2 1 | 49 25 1 3 | 173 137 | (-) 26829 | 0.024911 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (+) 26830 | 0.014375 | | 1 1 2 1 | 50 25 1 3 | 174 137 | (-) 26830 | -0.017364 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (+) 26832 | 0.013154 | | 1 1 2 1 | 52 25 1 3 | 176 137 | (-) 26832 | -0.015503 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (+) 26835 | -0.009555 | | 1 1 2 1 | 55 25 1 3 | 179 137 | (-) 26835 | 0.011598 | | 1 1 2 1 | 28 26 1 3 | 152 138 | (-) 27004 | 0.006982 | | 1 1 2 1 | 34 26 1 3 | 158 138 | (-) 27010 | 0.007705 | | 4 1 3 1 | 1 25 1 3 | 181 137 | (-) 26837 | -0.008242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.197264 Printed all double excitations greater than 0.006594 ******************************************************************************* -------------------------- 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= 0.408128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3338933120 9.0856991986 2 0.3402273943 9.2580583446 3 0.4059841296 11.0473901341 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.751026233692073 @@ 3 2 -106.744692151429931 @@ 3 3 -106.678935416098454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3574 % Double Excitation Contribution : 7.6426 % ||T1||/||T2|| : 3.4763 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 | | 0.743075 | | 3 1 | 2 4 | 95 | | -0.508167 | | 3 1 | 4 4 | 97 | | -0.195048 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.058510 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.061873 | | 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.056265 | | 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | 0.055340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9284 Printed all single excitations greater than 0.192205 Printed all double excitations greater than 0.055291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5863 % Double Excitation Contribution : 7.4137 % ||T1||/||T2|| : 3.5339 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 | | 0.705059 | | 1 3 | 3 1 | 143 | | -0.524069 | | 1 3 | 6 1 | 146 | | -0.199185 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.061072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9029 Printed all single excitations greater than 0.192444 Printed all double excitations greater than 0.054456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2587 % Double Excitation Contribution : 7.7413 % ||T1||/||T2|| : 3.4522 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 | | 0.551280 | | 3 1 | 2 4 | 95 | | 0.721029 | | 3 1 | 4 4 | 97 | | 0.292613 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.057986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.192103 Printed all double excitations greater than 0.055647 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= 0.405984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333896 9.085762 2 0.340227 9.258054 3 0.405987 11.047468 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.678932569288889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3624 % Double Excitation Contribution : 7.6376 % ||T1||/||T2|| : 3.4775 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 | | 0.743087 | | 3 1 | 2 4 | 95 | | -0.508183 | | 3 1 | 4 4 | 97 | | -0.195047 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.058476 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.061851 | | 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.056239 | | 1 1 3 1 | 30 25 1 3 | 170 137 | 26826 | 0.055313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9284 Printed all single excitations greater than 0.192211 Printed all double excitations greater than 0.055272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5906 % Double Excitation Contribution : 7.4094 % ||T1||/||T2|| : 3.5350 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 | | 0.705079 | | 1 3 | 3 1 | 143 | | -0.524082 | | 1 3 | 6 1 | 146 | | -0.199186 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.061051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9029 Printed all single excitations greater than 0.192448 Printed all double excitations greater than 0.054441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2639 % Double Excitation Contribution : 7.7361 % ||T1||/||T2|| : 3.4535 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 | | 0.551306 | | 3 1 | 2 4 | 95 | | 0.721048 | | 3 1 | 4 4 | 97 | | 0.292607 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.057968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.192108 Printed all double excitations greater than 0.055628 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= 0.340227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333917 9.086341 2 0.340211 9.257620 Converged root to diff. 0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.744708277758392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5125 % Double Excitation Contribution : 7.4875 % ||T1||/||T2|| : 3.5151 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 | | 0.743417 | | 3 1 | 2 4 | 95 | | -0.508305 | | 3 1 | 4 4 | 97 | | -0.195084 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.057376 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.061212 | | 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.055408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.192367 Printed all double excitations greater than 0.054726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7156 % Double Excitation Contribution : 7.2844 % ||T1||/||T2|| : 3.5676 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 | | 0.705319 | | 1 3 | 3 1 | 143 | | -0.524172 | | 1 3 | 6 1 | 146 | | -0.199200 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 38 4 4 | 119 206 | 40299 | 0.060455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9031 Printed all single excitations greater than 0.192578 Printed all double excitations greater than 0.053979 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.333917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333916 9.086306 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.751003933306535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5259 % Double Excitation Contribution : 7.4741 % ||T1||/||T2|| : 3.5185 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 | | 0.743457 | | 3 1 | 2 4 | 95 | | -0.508348 | | 3 1 | 4 4 | 97 | | -0.195110 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.057275 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.061152 | | 3 1 1 1 | 5 26 1 3 | 5 138 | 26857 | 0.055330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.192381 Printed all double excitations greater than 0.054677 ******************************************************************************* -------------------------- 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= 0.406811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3321337389 9.0378187779 2 0.3369156786 9.1679419761 3 0.4048437322 11.0163583416 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.752785806827731 @@ 3 2 -106.748003867136973 @@ 3 3 -106.680075813523700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2149 % Double Excitation Contribution (+/-): 0.8351 % / 1.9501 % ||T1||/||T2|| : 5.9080 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 | | 0.744267 | | 3 1 | 2 4 | 95 | | -0.527104 | | 3 1 | 3 4 | 96 | | -0.201642 | | 3 1 | 4 4 | 97 | | -0.212915 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | 0.007520 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.010250 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.008151 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.011217 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.007677 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.013345 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.010368 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.013703 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008450 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.029309 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.031013 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.011508 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.013838 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.022711 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.017104 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.021012 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.022478 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027632 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.021988 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.025188 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.014545 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.017543 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013218 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.015568 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.009580 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011626 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.008248 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.009233 | | 3 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | 0.006757 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.009553 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.019344 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.020567 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011006 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.007189 | | 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.010727 | | 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007171 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.008107 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.015731 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.013606 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019448 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.016168 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.013027 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010613 | | 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007883 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.014620 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.008148 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.013066 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.012795 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019252 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.013904 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.016107 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.010627 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.013126 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009189 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010672 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | 0.006733 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007951 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.006801 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.007661 | | 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.006766 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007153 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.017550 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.009989 | | 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.015323 | | 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008532 | | 4 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.007010 | | 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010661 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.012241 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.023157 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.021137 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.027696 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.025070 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.017509 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.015498 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.011553 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.008220 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | 0.007023 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.007732 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.011395 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.021216 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.019317 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.024632 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.021934 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.014823 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.013062 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.009408 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.007401 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.014233 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.012188 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.017262 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.013872 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.011230 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.008920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197195 Printed all double excitations greater than 0.006675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5315 % Double Excitation Contribution (+/-): 0.6844 % / 1.7842 % ||T1||/||T2|| : 6.2857 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 | | 0.703823 | | 1 3 | 3 1 | 143 | | -0.532898 | | 1 3 | 6 1 | 146 | | -0.202390 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.006528 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.007144 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.006320 | | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.006842 | | 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.011054 | | 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.007647 | | 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | -0.011801 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.022909 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | -0.022700 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.012703 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | 0.007591 | | 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | -0.010924 | | 3 1 1 1 | 26 38 2 4 | 57 206 | (-) 40237 | -0.007432 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.010898 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.021038 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.018127 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.025935 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.021079 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.017227 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.013902 | | 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.009768 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | -0.007165 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.011301 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.022200 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.020185 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.028633 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.024792 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.020177 | | 3 1 1 1 | 13 41 1 4 | 13 209 | (-) 40781 | -0.007890 | | 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.008667 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.016353 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.016372 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.008604 | | 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | 0.008371 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.008029 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.015793 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.012979 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.019953 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.015054 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.013883 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010498 | | 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | -0.007337 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.008015 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.016059 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.014431 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.021346 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.017787 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.015761 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.012863 | | 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | -0.009001 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.006937 | | 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007718 | | 3 1 1 1 | 9 47 2 4 | 40 215 | (-) 41984 | 0.006370 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | -0.006926 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.017178 | | 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.012061 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | -0.009028 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.007750 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | -0.020025 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.014201 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.006407 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | -0.008898 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.009751 | | 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | 0.006684 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007362 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.008360 | | 1 1 3 1 | 10 45 1 4 | 150 213 | (-) 41702 | 0.006524 | | 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.008105 | | 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | 0.006783 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.018646 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.012421 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.007419 | | 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.010674 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.007026 | | 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | -0.009694 | | 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | 0.007405 | | 3 2 1 2 | 1 23 1 1 | 1 247 | (+) 48217 | -0.006329 | | 3 2 1 2 | 4 24 2 1 | 35 248 | (-) 48447 | 0.006842 | | 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | 0.006816 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.018122 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.012795 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.022305 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.016499 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.018170 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.012591 | | 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.008146 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.014662 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.011685 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.009421 | | 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.006476 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.016024 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.011077 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.011589 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9152 Printed all single excitations greater than 0.197516 Printed all double excitations greater than 0.006285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0396 % Double Excitation Contribution (+/-): 0.9543 % / 2.0061 % ||T1||/||T2|| : 5.7253 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 | | 0.582800 | | 3 1 | 2 4 | 95 | | 0.722764 | | 3 1 | 4 4 | 97 | | 0.306949 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.008205 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.008955 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.010730 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.008669 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.010925 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.007399 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.024135 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.025406 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.009433 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.027704 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.019387 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.015346 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.017677 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.023041 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.022070 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.018611 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.021043 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.011487 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013255 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.010475 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.012492 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.007536 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.009336 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.012266 | | 3 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.009385 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.012778 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007523 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.027110 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.029038 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.016163 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.009791 | | 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.014802 | | 3 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.007906 | | 3 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.007131 | | 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.010167 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.011339 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.021815 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.019385 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.026659 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.023137 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.017452 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.014834 | | 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | 0.011024 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007988 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.012854 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.020154 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.019597 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.019569 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.016343 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.026163 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.020319 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.023150 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.013834 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.017487 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.012663 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.014917 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | -0.009218 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | 0.011077 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007985 | | 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.010550 | | 3 1 1 1 | 15 30 2 3 | 46 142 | (-) 27682 | -0.008385 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.010908 | | 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007845 | | 3 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.008035 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.010142 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (+) 27718 | -0.006943 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007751 | | 3 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.008164 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.014917 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.007736 | | 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.012097 | | 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.007106 | | 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.008671 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.009999 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.018561 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.017646 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.021701 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.020910 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.013172 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.012446 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.009298 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (+) 27004 | 0.007112 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.009776 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (+) 27010 | 0.007780 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.010764 | | 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | 0.007304 | | 1 1 3 1 | 45 28 1 3 | 185 140 | (+) 27429 | -0.007990 | | 1 1 3 1 | 51 29 1 3 | 191 141 | (-) 27631 | -0.009744 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.009399 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.017144 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.016335 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.019301 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.018528 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.010955 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.010501 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.007579 | | 4 2 1 1 | 3 13 1 4 | 3 106 | (+) 69289 | -0.006944 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.010524 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.019831 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.017580 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.023607 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.020039 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.014879 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.012464 | | 2 2 3 1 | 25 9 1 4 | 120 102 | (+) 68902 | 0.008962 | | 2 2 3 1 | 28 12 1 4 | 123 105 | (+) 69283 | -0.007333 | | 2 2 3 1 | 30 12 1 4 | 125 105 | (+) 69285 | -0.009425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197017 Printed all double excitations greater than 0.006882 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= 0.404844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332114 9.037285 2 0.336899 9.167480 3 0.404823 11.015791 Converged root to diff. 0.000021 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.680096667564698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2148 % Double Excitation Contribution (+/-): 0.8351 % / 1.9501 % ||T1||/||T2|| : 5.9080 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 | | 0.744312 | | 3 1 | 2 4 | 95 | | -0.527095 | | 3 1 | 3 4 | 96 | | -0.201652 | | 3 1 | 4 4 | 97 | | -0.212910 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | 0.007521 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.010251 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.008152 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.011218 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.007678 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.013346 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.010368 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.013703 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008451 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.029311 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.031015 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.011509 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.013839 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.022713 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.017105 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.021013 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.022479 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027633 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.021990 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.025190 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.014546 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.017544 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013218 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.015569 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.009581 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011626 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.008248 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.009233 | | 3 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | 0.006757 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.009553 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.019343 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.020566 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.011006 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.007189 | | 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.010727 | | 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007171 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.008107 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.015731 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.013606 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019448 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.016168 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.013026 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010613 | | 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007883 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.014619 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.008148 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.013066 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.012794 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.019251 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.013903 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.016107 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.010627 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.013125 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009189 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010671 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | 0.006732 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007951 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.006801 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.007661 | | 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.006766 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007153 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.017551 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.009990 | | 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.015324 | | 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008533 | | 4 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.007011 | | 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010662 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.012242 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.023158 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.021138 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.027698 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.025072 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.017510 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.015499 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.011554 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.008220 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | 0.007023 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.007732 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.011396 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.021218 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.019319 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.024633 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.021935 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.014823 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.013063 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.009409 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.007401 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.014232 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.012187 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.017262 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.013872 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.011230 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.008919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197195 Printed all double excitations greater than 0.006676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5315 % Double Excitation Contribution (+/-): 0.6844 % / 1.7842 % ||T1||/||T2|| : 6.2857 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 | | 0.703846 | | 1 3 | 3 1 | 143 | | -0.532917 | | 1 3 | 6 1 | 146 | | -0.202398 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.006524 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.007139 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.006316 | | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.006842 | | 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.011055 | | 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.007647 | | 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | -0.011801 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.022910 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | -0.022701 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.012704 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | 0.007591 | | 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | -0.010925 | | 3 1 1 1 | 26 38 2 4 | 57 206 | (-) 40237 | -0.007432 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.010899 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.021039 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.018127 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.025935 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.021079 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.017228 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.013903 | | 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.009769 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | -0.007165 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.011302 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.022200 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.020186 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.028634 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.024792 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.020177 | | 3 1 1 1 | 13 41 1 4 | 13 209 | (-) 40781 | -0.007891 | | 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.008668 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.016354 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.016372 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.008604 | | 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | 0.008371 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.008030 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.015794 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.012980 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.019954 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.015055 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.013883 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010498 | | 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | -0.007338 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.008015 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.016060 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.014432 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.021347 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.017788 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.015761 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.012863 | | 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | -0.009001 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.006937 | | 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007718 | | 3 1 1 1 | 9 47 2 4 | 40 215 | (-) 41984 | 0.006371 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | -0.006926 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.017178 | | 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.012061 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | -0.009028 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.007750 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | -0.020026 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.014201 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.006403 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | -0.008898 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.009752 | | 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | 0.006684 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007362 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.008360 | | 1 1 3 1 | 10 45 1 4 | 150 213 | (-) 41702 | 0.006524 | | 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.008105 | | 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | 0.006783 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.018647 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.012422 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.007419 | | 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.010674 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.007026 | | 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | -0.009695 | | 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | 0.007405 | | 3 2 1 2 | 1 23 1 1 | 1 247 | (+) 48217 | -0.006329 | | 3 2 1 2 | 4 24 2 1 | 35 248 | (-) 48447 | 0.006842 | | 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | 0.006816 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.018123 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.012796 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.022306 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.016500 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.018170 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.012591 | | 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.008146 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.014663 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.011686 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.009421 | | 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.006476 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.016025 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.011077 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.011589 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9153 Printed all single excitations greater than 0.197516 Printed all double excitations greater than 0.006285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0396 % Double Excitation Contribution (+/-): 0.9543 % / 2.0061 % ||T1||/||T2|| : 5.7253 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 | | 0.582769 | | 3 1 | 2 4 | 95 | | 0.722785 | | 3 1 | 4 4 | 97 | | 0.306958 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.008204 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.008955 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.010729 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.008669 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.010925 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.007398 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.024134 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.025405 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.009433 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.027703 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.019386 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.015346 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.017676 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.023040 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.022069 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.018610 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.021042 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.011486 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.013255 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.010474 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.012491 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.007536 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.009335 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.012267 | | 3 1 1 1 | 6 27 1 3 | 6 139 | (-) 27054 | -0.009386 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.012779 | | 3 1 1 1 | 10 27 1 3 | 10 139 | (-) 27058 | 0.007524 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.027111 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.029039 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | 0.016164 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | 0.009791 | | 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | -0.014803 | | 3 1 1 1 | 28 27 1 3 | 28 139 | (-) 27076 | 0.007906 | | 3 1 1 1 | 30 27 1 3 | 30 139 | (-) 27078 | 0.007131 | | 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | -0.010167 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | 0.011340 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | -0.021816 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | -0.019386 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | -0.026659 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | 0.023137 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | -0.017453 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | -0.014835 | | 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | 0.011024 | | 3 1 1 1 | 13 27 3 3 | 75 139 | (-) 27123 | -0.007988 | | 3 1 1 1 | 30 27 3 3 | 92 139 | (-) 27140 | 0.012854 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | -0.020154 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | 0.019597 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | -0.019570 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | 0.016343 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | -0.026164 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | -0.020320 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | 0.023151 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | 0.013834 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | -0.017488 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | 0.012663 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | -0.014918 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | -0.009219 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | 0.011077 | | 3 1 1 1 | 13 27 4 3 | 106 139 | (-) 27154 | -0.007985 | | 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | -0.010551 | | 3 1 1 1 | 15 30 2 3 | 46 142 | (-) 27682 | -0.008385 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | -0.010909 | | 3 1 1 1 | 20 30 2 3 | 51 142 | (-) 27687 | 0.007845 | | 3 1 1 1 | 21 30 2 3 | 52 142 | (-) 27688 | -0.008036 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | -0.010142 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (+) 27718 | -0.006943 | | 3 1 1 1 | 20 30 3 3 | 82 142 | (-) 27718 | 0.007751 | | 3 1 1 1 | 21 30 3 3 | 83 142 | (-) 27719 | -0.008164 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.014916 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.007735 | | 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.012096 | | 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.007106 | | 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.008670 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.009999 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.018560 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.017646 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.021699 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.020909 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.013171 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.012446 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.009298 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (+) 27004 | 0.007112 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | -0.009776 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (+) 27010 | 0.007780 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | -0.010765 | | 1 1 3 1 | 28 26 1 3 | 168 138 | (-) 27020 | 0.007304 | | 1 1 3 1 | 45 28 1 3 | 185 140 | (+) 27429 | -0.007990 | | 1 1 3 1 | 51 29 1 3 | 191 141 | (-) 27631 | -0.009744 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.009399 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.017143 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.016335 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.019300 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.018527 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.010955 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.010500 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.007578 | | 4 2 1 1 | 3 13 1 4 | 3 106 | (+) 69289 | -0.006944 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | 0.010525 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | -0.019832 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | -0.017580 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | -0.023608 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | 0.020040 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | -0.014879 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | -0.012464 | | 2 2 3 1 | 25 9 1 4 | 120 102 | (+) 68902 | 0.008962 | | 2 2 3 1 | 28 12 1 4 | 123 105 | (+) 69283 | -0.007333 | | 2 2 3 1 | 30 12 1 4 | 125 105 | (+) 69285 | -0.009426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197017 Printed all double excitations greater than 0.006882 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= 0.336899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332135 9.037846 2 0.336850 9.166141 Converged root to diff. 0.000049 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.748070042996858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2784 % Double Excitation Contribution (+/-): 0.8140 % / 1.9076 % ||T1||/||T2|| : 5.9785 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 | | 0.744464 | | 3 1 | 2 4 | 95 | | -0.527080 | | 3 1 | 3 4 | 96 | | -0.201616 | | 3 1 | 4 4 | 97 | | -0.212854 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | 0.007468 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.010192 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.008125 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.011184 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.007681 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.012939 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.010093 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.013317 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008323 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.028722 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.030670 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.011193 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.013499 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.022207 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.016745 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.020621 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.022067 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027187 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.021726 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.024930 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.014384 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.017373 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013160 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.015509 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.009559 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011601 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.008243 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.008992 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.009326 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.018998 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.020361 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.010954 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.007150 | | 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.010687 | | 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007178 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.007929 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.015434 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.013376 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019179 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.016017 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.012916 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010574 | | 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007866 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.014332 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.007992 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.012844 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.012597 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.018995 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.013751 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.015961 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.010526 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.013016 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009149 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010633 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | 0.006716 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007934 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.006711 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.007604 | | 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.006719 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007091 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.006607 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.017460 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.009929 | | 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.015263 | | 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008519 | | 4 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.007004 | | 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010677 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.011934 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.022649 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.020742 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.027246 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.024810 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.017339 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.015439 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.011529 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.008216 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | 0.006987 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.007710 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.011068 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.020685 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.018904 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.024173 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.021672 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.014656 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.013006 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.009388 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.007210 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.013919 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.011948 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.016985 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.013721 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.011119 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.008882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.197260 Printed all double excitations greater than 0.006599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5818 % Double Excitation Contribution (+/-): 0.6679 % / 1.7503 % ||T1||/||T2|| : 6.3524 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 | | 0.703985 | | 1 3 | 3 1 | 143 | | -0.532989 | | 1 3 | 6 1 | 146 | | -0.202440 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.006400 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.007073 | | 3 1 1 1 | 6 26 2 4 | 37 194 | (-) 37865 | -0.006834 | | 3 1 1 1 | 29 38 1 4 | 29 206 | (-) 40209 | 0.010674 | | 3 1 1 1 | 30 38 1 4 | 30 206 | (-) 40210 | -0.007413 | | 3 1 1 1 | 31 38 1 4 | 31 206 | (-) 40211 | -0.011447 | | 3 1 1 1 | 4 38 2 4 | 35 206 | (-) 40215 | -0.022416 | | 3 1 1 1 | 10 38 2 4 | 41 206 | (-) 40221 | -0.022435 | | 3 1 1 1 | 13 38 2 4 | 44 206 | (-) 40224 | 0.012632 | | 3 1 1 1 | 15 38 2 4 | 46 206 | (-) 40226 | 0.007547 | | 3 1 1 1 | 18 38 2 4 | 49 206 | (-) 40229 | -0.010883 | | 3 1 1 1 | 26 38 2 4 | 57 206 | (-) 40237 | -0.007447 | | 3 1 1 1 | 23 38 3 4 | 85 206 | (-) 40265 | 0.010663 | | 3 1 1 1 | 24 38 3 4 | 86 206 | (-) 40266 | -0.020652 | | 3 1 1 1 | 25 38 3 4 | 87 206 | (-) 40267 | -0.017827 | | 3 1 1 1 | 26 38 3 4 | 88 206 | (-) 40268 | -0.025592 | | 3 1 1 1 | 29 38 3 4 | 91 206 | (-) 40271 | 0.020888 | | 3 1 1 1 | 30 38 3 4 | 92 206 | (-) 40272 | -0.017095 | | 3 1 1 1 | 1 38 4 4 | 94 206 | (-) 40274 | -0.013858 | | 3 1 1 1 | 4 38 4 4 | 97 206 | (-) 40277 | 0.009754 | | 3 1 1 1 | 6 38 4 4 | 99 206 | (-) 40279 | -0.007164 | | 3 1 1 1 | 23 38 4 4 | 116 206 | (-) 40296 | 0.011088 | | 3 1 1 1 | 24 38 4 4 | 117 206 | (-) 40297 | -0.021852 | | 3 1 1 1 | 25 38 4 4 | 118 206 | (-) 40298 | -0.019910 | | 3 1 1 1 | 26 38 4 4 | 119 206 | (-) 40299 | -0.028319 | | 3 1 1 1 | 29 38 4 4 | 122 206 | (-) 40302 | 0.024612 | | 3 1 1 1 | 30 38 4 4 | 123 206 | (-) 40303 | -0.020053 | | 3 1 1 1 | 13 41 1 4 | 13 209 | (-) 40781 | -0.007626 | | 3 1 1 1 | 15 41 1 4 | 15 209 | (-) 40783 | 0.008423 | | 3 1 1 1 | 19 41 1 4 | 19 209 | (-) 40787 | 0.016021 | | 3 1 1 1 | 25 41 1 4 | 25 209 | (-) 40793 | 0.016194 | | 3 1 1 1 | 28 41 1 4 | 28 209 | (-) 40796 | -0.008560 | | 3 1 1 1 | 2 41 2 4 | 33 209 | (-) 40801 | 0.008341 | | 3 1 1 1 | 7 41 3 4 | 69 209 | (-) 40837 | -0.007866 | | 3 1 1 1 | 8 41 3 4 | 70 209 | (-) 40838 | 0.015525 | | 3 1 1 1 | 9 41 3 4 | 71 209 | (-) 40839 | 0.012776 | | 3 1 1 1 | 10 41 3 4 | 72 209 | (-) 40840 | 0.019714 | | 3 1 1 1 | 13 41 3 4 | 75 209 | (-) 40843 | -0.014927 | | 3 1 1 1 | 14 41 3 4 | 76 209 | (-) 40844 | 0.013786 | | 3 1 1 1 | 16 41 3 4 | 78 209 | (-) 40846 | 0.010467 | | 3 1 1 1 | 19 41 3 4 | 81 209 | (-) 40849 | -0.007327 | | 3 1 1 1 | 7 41 4 4 | 100 209 | (-) 40868 | -0.007869 | | 3 1 1 1 | 8 41 4 4 | 101 209 | (-) 40869 | 0.015820 | | 3 1 1 1 | 9 41 4 4 | 102 209 | (-) 40870 | 0.014244 | | 3 1 1 1 | 10 41 4 4 | 103 209 | (-) 40871 | 0.021126 | | 3 1 1 1 | 13 41 4 4 | 106 209 | (-) 40874 | -0.017666 | | 3 1 1 1 | 14 41 4 4 | 107 209 | (-) 40875 | 0.015671 | | 3 1 1 1 | 16 41 4 4 | 109 209 | (-) 40877 | 0.012832 | | 3 1 1 1 | 19 41 4 4 | 112 209 | (-) 40880 | -0.008990 | | 3 1 1 1 | 21 41 4 4 | 114 209 | (-) 40882 | 0.006934 | | 3 1 1 1 | 25 45 3 4 | 87 213 | (+) 41639 | 0.007522 | | 3 1 1 1 | 9 47 2 4 | 40 215 | (-) 41984 | 0.006314 | | 3 1 1 1 | 9 47 3 4 | 71 215 | (-) 42015 | 0.006225 | | 3 1 1 1 | 15 48 1 4 | 15 216 | (+) 42155 | -0.006882 | | 4 1 2 1 | 1 38 1 4 | 125 206 | (-) 40305 | -0.017135 | | 4 1 2 1 | 4 38 1 4 | 128 206 | (-) 40308 | 0.012046 | | 4 1 2 1 | 6 38 1 4 | 130 206 | (-) 40310 | -0.009026 | | 4 1 2 1 | 8 38 1 4 | 132 206 | (-) 40312 | 0.007765 | | 4 1 2 1 | 5 55 1 4 | 129 223 | (+) 43641 | -0.019750 | | 4 1 2 1 | 7 55 1 4 | 131 223 | (+) 43643 | 0.014015 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.006311 | | 1 1 3 1 | 36 37 1 4 | 176 205 | (-) 40160 | -0.008853 | | 1 1 3 1 | 42 37 1 4 | 182 205 | (-) 40166 | -0.009726 | | 1 1 3 1 | 20 40 1 4 | 160 208 | (-) 40732 | 0.006653 | | 1 1 3 1 | 26 40 1 4 | 166 208 | (-) 40738 | 0.007344 | | 1 1 3 1 | 6 45 1 4 | 146 213 | (-) 41698 | 0.008272 | | 1 1 3 1 | 10 45 1 4 | 150 213 | (-) 41702 | 0.006485 | | 1 1 3 1 | 37 45 1 4 | 177 213 | (-) 41729 | 0.008027 | | 1 1 3 1 | 41 45 1 4 | 181 213 | (-) 41733 | 0.006748 | | 1 1 3 1 | 37 46 1 4 | 177 214 | (+) 41925 | -0.018193 | | 1 1 3 1 | 39 46 1 4 | 179 214 | (+) 41927 | 0.012130 | | 1 1 3 1 | 23 56 1 4 | 163 224 | (+) 43871 | -0.007396 | | 3 2 1 2 | 7 4 1 1 | 7 228 | (+) 44499 | 0.010599 | | 3 2 1 2 | 9 4 1 1 | 9 228 | (+) 44501 | -0.006979 | | 3 2 1 2 | 3 11 3 1 | 65 235 | (+) 45929 | -0.009653 | | 3 2 1 2 | 5 11 3 1 | 67 235 | (+) 45931 | 0.007375 | | 3 2 1 2 | 1 23 1 1 | 1 247 | (+) 48217 | -0.006344 | | 3 2 1 2 | 4 24 2 1 | 35 248 | (-) 48447 | 0.006834 | | 1 2 3 2 | 47 6 1 1 | 187 230 | (+) 45071 | 0.006770 | | 4 1 1 2 | 9 27 3 1 | 41 151 | (+) 74997 | -0.017723 | | 4 1 1 2 | 11 27 3 1 | 43 151 | (+) 74999 | 0.012525 | | 4 1 1 2 | 7 30 4 1 | 55 154 | (+) 75389 | -0.021953 | | 4 1 1 2 | 9 30 4 1 | 57 154 | (+) 75391 | 0.016255 | | 4 1 1 2 | 13 35 1 1 | 13 159 | (+) 75977 | 0.017975 | | 4 1 1 2 | 15 35 1 1 | 15 159 | (+) 75979 | -0.012463 | | 4 1 1 2 | 7 44 4 1 | 55 168 | (+) 77153 | 0.008131 | | 3 1 2 2 | 19 36 1 1 | 83 160 | (+) 76173 | -0.014528 | | 3 1 2 2 | 21 36 1 1 | 85 160 | (+) 76175 | 0.011586 | | 2 1 3 2 | 2 25 1 1 | 97 149 | (+) 74801 | 0.009178 | | 2 1 3 2 | 4 25 1 1 | 99 149 | (+) 74803 | -0.006313 | | 2 1 3 2 | 16 28 1 1 | 111 152 | (+) 75193 | -0.015715 | | 2 1 3 2 | 18 28 1 1 | 113 152 | (+) 75195 | 0.010870 | | 2 1 3 2 | 2 39 1 1 | 97 163 | (+) 76565 | -0.011545 | | 2 1 3 2 | 4 39 1 1 | 99 163 | (+) 76567 | 0.008590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9152 Printed all single excitations greater than 0.197567 Printed all double excitations greater than 0.006220 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.332135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332153 9.038346 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.752766443091588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2827 % Double Excitation Contribution (+/-): 0.8127 % / 1.9046 % ||T1||/||T2|| : 5.9834 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 | | 0.744458 | | 3 1 | 2 4 | 95 | | -0.527111 | | 3 1 | 3 4 | 96 | | -0.201650 | | 3 1 | 4 4 | 97 | | -0.212871 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 25 2 3 | 62 137 | (+) 26718 | 0.007462 | | 3 1 1 1 | 31 25 2 3 | 62 137 | (-) 26718 | -0.010185 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (+) 26724 | 0.008118 | | 3 1 1 1 | 6 25 3 3 | 68 137 | (-) 26724 | -0.011177 | | 3 1 1 1 | 16 25 3 3 | 78 137 | (-) 26734 | 0.007677 | | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.012917 | | 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.010078 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.013295 | | 3 1 1 1 | 23 25 4 3 | 116 137 | (-) 26772 | 0.008312 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.028684 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.030643 | | 3 1 1 1 | 2 26 1 3 | 2 138 | (-) 26854 | 0.011175 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (+) 26855 | 0.013479 | | 3 1 1 1 | 3 26 1 3 | 3 138 | (-) 26855 | -0.022175 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (+) 26856 | 0.016722 | | 3 1 1 1 | 4 26 1 3 | 4 138 | (-) 26856 | -0.020594 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (+) 26857 | 0.022043 | | 3 1 1 1 | 5 26 1 3 | 5 138 | (-) 26857 | -0.027159 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (+) 26860 | -0.021708 | | 3 1 1 1 | 8 26 1 3 | 8 138 | (-) 26860 | 0.024911 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (+) 26861 | 0.014375 | | 3 1 1 1 | 9 26 1 3 | 9 138 | (-) 26861 | -0.017364 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (+) 26863 | 0.013154 | | 3 1 1 1 | 11 26 1 3 | 11 138 | (-) 26863 | -0.015503 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (+) 26866 | -0.009555 | | 3 1 1 1 | 14 26 1 3 | 14 138 | (-) 26866 | 0.011598 | | 3 1 1 1 | 16 26 1 3 | 16 138 | (-) 26868 | -0.008242 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.008979 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.009313 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.018978 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | 0.020345 | | 3 1 1 1 | 20 27 1 3 | 20 139 | (-) 27068 | -0.010950 | | 3 1 1 1 | 22 27 1 3 | 22 139 | (-) 27070 | -0.007145 | | 3 1 1 1 | 25 27 1 3 | 25 139 | (-) 27073 | 0.010682 | | 3 1 1 1 | 2 27 2 3 | 33 139 | (-) 27081 | 0.007176 | | 3 1 1 1 | 30 27 2 3 | 61 139 | (-) 27109 | -0.007919 | | 3 1 1 1 | 31 27 2 3 | 62 139 | (-) 27110 | 0.015417 | | 3 1 1 1 | 1 27 3 3 | 63 139 | (-) 27111 | 0.013364 | | 3 1 1 1 | 2 27 3 3 | 64 139 | (-) 27112 | 0.019162 | | 3 1 1 1 | 5 27 3 3 | 67 139 | (-) 27115 | -0.016007 | | 3 1 1 1 | 6 27 3 3 | 68 139 | (-) 27116 | 0.012909 | | 3 1 1 1 | 8 27 3 3 | 70 139 | (-) 27118 | 0.010570 | | 3 1 1 1 | 11 27 3 3 | 73 139 | (-) 27121 | -0.007863 | | 3 1 1 1 | 31 27 3 3 | 93 139 | (-) 27141 | 0.014315 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (+) 27142 | -0.007982 | | 3 1 1 1 | 1 27 4 3 | 94 139 | (-) 27142 | 0.012832 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (+) 27143 | -0.012582 | | 3 1 1 1 | 2 27 4 3 | 95 139 | (-) 27143 | 0.018977 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (+) 27146 | 0.013739 | | 3 1 1 1 | 5 27 4 3 | 98 139 | (-) 27146 | -0.015950 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (+) 27147 | -0.010518 | | 3 1 1 1 | 6 27 4 3 | 99 139 | (-) 27147 | 0.013009 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (+) 27149 | -0.009145 | | 3 1 1 1 | 8 27 4 3 | 101 139 | (-) 27149 | 0.010629 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (+) 27152 | 0.006713 | | 3 1 1 1 | 11 27 4 3 | 104 139 | (-) 27152 | -0.007931 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.006706 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | 0.007600 | | 3 1 1 1 | 1 30 1 3 | 1 142 | (-) 27637 | 0.006718 | | 3 1 1 1 | 17 30 2 3 | 48 142 | (-) 27684 | 0.007089 | | 3 1 1 1 | 17 30 3 3 | 79 142 | (-) 27715 | 0.006605 | | 4 1 2 1 | 2 25 1 3 | 126 137 | (-) 26782 | 0.017452 | | 4 1 2 1 | 4 25 1 3 | 128 137 | (-) 26784 | 0.009922 | | 4 1 2 1 | 7 25 1 3 | 131 137 | (-) 26787 | -0.015256 | | 4 1 2 1 | 10 25 1 3 | 134 137 | (-) 26790 | 0.008517 | | 4 1 2 1 | 12 25 1 3 | 136 137 | (-) 26792 | 0.007001 | | 4 1 2 1 | 15 25 1 3 | 139 137 | (-) 26795 | -0.010675 | | 1 1 3 1 | 27 25 1 3 | 167 137 | (-) 26823 | 0.011915 | | 1 1 3 1 | 28 25 1 3 | 168 137 | (-) 26824 | -0.022617 | | 1 1 3 1 | 29 25 1 3 | 169 137 | (-) 26825 | -0.020716 | | 1 1 3 1 | 30 25 1 3 | 170 137 | (-) 26826 | -0.027219 | | 1 1 3 1 | 33 25 1 3 | 173 137 | (-) 26829 | 0.024791 | | 1 1 3 1 | 34 25 1 3 | 174 137 | (-) 26830 | -0.017330 | | 1 1 3 1 | 36 25 1 3 | 176 137 | (-) 26832 | -0.015433 | | 1 1 3 1 | 39 25 1 3 | 179 137 | (-) 26835 | 0.011526 | | 1 1 3 1 | 41 25 1 3 | 181 137 | (-) 26837 | -0.008215 | | 1 1 3 1 | 12 26 1 3 | 152 138 | (-) 27004 | 0.006982 | | 1 1 3 1 | 18 26 1 3 | 158 138 | (-) 27010 | 0.007705 | | 4 2 1 1 | 6 8 3 4 | 38 101 | (+) 68694 | 0.011052 | | 4 2 1 1 | 7 8 3 4 | 39 101 | (+) 68695 | -0.020657 | | 4 2 1 1 | 8 8 3 4 | 40 101 | (+) 68696 | -0.018881 | | 4 2 1 1 | 9 8 3 4 | 41 101 | (+) 68697 | -0.024148 | | 4 2 1 1 | 12 8 3 4 | 44 101 | (+) 68700 | 0.021655 | | 4 2 1 1 | 13 8 3 4 | 45 101 | (+) 68701 | -0.014647 | | 4 2 1 1 | 15 8 3 4 | 47 101 | (+) 68703 | -0.013000 | | 4 2 1 1 | 2 8 4 4 | 50 101 | (+) 68706 | 0.009384 | | 2 2 3 1 | 13 9 1 4 | 108 102 | (+) 68890 | -0.007202 | | 2 2 3 1 | 14 9 1 4 | 109 102 | (+) 68891 | 0.013904 | | 2 2 3 1 | 15 9 1 4 | 110 102 | (+) 68892 | 0.011937 | | 2 2 3 1 | 16 9 1 4 | 111 102 | (+) 68893 | 0.016970 | | 2 2 3 1 | 19 9 1 4 | 114 102 | (+) 68896 | -0.013711 | | 2 2 3 1 | 20 9 1 4 | 115 102 | (+) 68897 | 0.011113 | | 2 2 3 1 | 22 9 1 4 | 117 102 | (+) 68899 | 0.008878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.197264 Printed all double excitations greater than 0.006594 ******************************************************************************* -------------------------- 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= 0.442083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4128410474 11.2339763582 2 0.4143430606 11.2748482157 3 0.4397485389 11.9661664480 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.672078498322932 @@ 4 2 -106.670576485151827 @@ 4 3 -106.645171006806919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9432 % Double Excitation Contribution : 7.0568 % ||T1||/||T2|| : 3.6292 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 | | 0.537560 | | 2 3 | 2 1 | 97 | | -0.365075 | | 3 2 | 1 1 | 65 | | 0.537560 | | 3 2 | 2 1 | 66 | | -0.365075 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.013494 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014713 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.018650 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.035203 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.032390 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043572 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.039585 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.029044 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.026172 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.018451 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.013360 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012197 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.017698 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.032202 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.029165 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.038091 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.034019 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.023906 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.021106 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.014960 | | 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.010839 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.013028 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023963 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.020787 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.029867 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.025068 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.020712 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.017363 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012161 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.036253 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.035735 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.021423 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.016135 | | 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | 0.011745 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.017698 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.032202 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.029165 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038091 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.034019 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.023906 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021106 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | 0.011229 | | 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.011829 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.022375 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.022182 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.012317 | | 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.010839 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.017363 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012161 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.017328 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.012897 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.017856 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.036253 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.035735 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.021423 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.013086 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.022514 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.018629 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026710 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.021253 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.017729 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.014108 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.013494 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014713 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.014960 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.018650 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.035203 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.032390 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043572 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.039585 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.029044 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.026172 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.013086 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.022514 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.018629 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026710 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.021253 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.017729 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.016135 | | 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | 0.011745 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | 0.011229 | | 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.011829 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.022375 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.022182 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.012317 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.010964 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.017328 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.012897 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.017856 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.018451 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.013360 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012197 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014108 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.013028 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023963 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.020787 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029867 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.025068 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.020712 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.010964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.192814 Printed all double excitations greater than 0.010626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1109 % Double Excitation Contribution : 6.8891 % ||T1||/||T2|| : 3.6764 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 | | -0.540994 | | 2 3 | 2 1 | 97 | | 0.362345 | | 3 2 | 1 1 | 65 | | 0.540994 | | 3 2 | 2 1 | 66 | | -0.362345 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 14 1 1 3 | 154 63 | 12306 | -0.010572 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.010572 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010572 | | 3 1 1 2 | 1 46 3 1 | 63 170 | 33187 | -0.010572 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.013552 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014789 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.017721 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.034645 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.032231 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043471 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.039671 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.029067 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.026246 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.018502 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.013397 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012244 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.017721 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.032299 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.029291 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.038292 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.034243 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.024073 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.021263 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.015077 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.010648 | | 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.010742 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.022023 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.019743 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.028865 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.024481 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.020260 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.017044 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011934 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.036497 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.035958 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.021561 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.010654 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.016228 | | 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | -0.011812 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.017721 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.032299 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.029291 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.038292 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.034243 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.024073 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.021263 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.011197 | | 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | 0.011793 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.022193 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.021977 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.012195 | | 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | 0.010742 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.017044 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.011934 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.017466 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.012984 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.017997 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.036497 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.035958 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.021561 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.010654 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.012788 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.022023 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.018350 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026316 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.021097 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.017605 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.014042 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.013552 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.014789 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.015077 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.010648 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.017721 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.034645 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.032231 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.043471 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.039671 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.029067 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.026246 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.012788 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.022023 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.018350 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.026316 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.021097 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.017605 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.016228 | | 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | 0.011812 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | 0.011197 | | 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.011793 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.022193 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.021977 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.012195 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.017466 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.012984 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.017997 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.018502 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.013397 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012244 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.014042 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.022023 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.019743 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028865 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.024481 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.020260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.192988 Printed all double excitations greater than 0.010499 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2277 % Double Excitation Contribution : 7.7723 % ||T1||/||T2|| : 3.4447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.944731 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.072503 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.077669 | | 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | 0.069862 | | 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | -0.063741 | | 3 1 2 1 | 30 55 1 2 | 94 111 | 52370 | 0.057748 | | 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | 0.069862 | | 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | -0.063741 | | 2 1 3 1 | 30 55 1 2 | 125 111 | 52401 | 0.057748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.192071 Printed all double excitations greater than 0.055758 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= 0.439749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412841 11.233975 2 0.414344 11.274868 3 0.439753 11.966276 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.645166982366419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9475 % Double Excitation Contribution : 7.0525 % ||T1||/||T2|| : 3.6303 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 | | 0.537585 | | 2 3 | 2 1 | 97 | | -0.365067 | | 3 2 | 1 1 | 65 | | 0.537585 | | 3 2 | 2 1 | 66 | | -0.365067 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.013490 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014710 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.018640 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.035186 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.032376 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043557 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.039574 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.029039 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.026170 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.018451 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.013361 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012199 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.017687 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.032185 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.029151 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.038077 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.034009 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.023902 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.021104 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.014959 | | 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.010837 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.013022 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023952 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.020778 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.029856 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.025062 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.020708 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.017360 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012160 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.036231 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.035721 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.021419 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.016132 | | 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | 0.011746 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.017687 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.032185 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.029151 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.038077 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.034009 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.023902 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021104 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | 0.011222 | | 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.011822 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.022363 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.022174 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.012314 | | 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.010837 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.017360 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012160 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.017313 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.012888 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.017841 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.036231 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.035721 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.021419 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.013080 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.022503 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.018621 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026700 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.021247 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.017725 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.014106 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.013490 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014710 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.014959 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.018640 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.035186 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.032376 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043557 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.039574 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.029039 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.026170 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.013080 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.022503 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.018621 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026700 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.021247 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.017725 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.016132 | | 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | 0.011746 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | 0.011222 | | 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.011822 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.022363 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.022174 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.012314 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.010962 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.017313 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.012888 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.017841 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.018451 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.013361 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012199 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014106 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.013022 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023952 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.020778 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029856 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.025062 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.020708 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.010962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.192819 Printed all double excitations greater than 0.010623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1152 % Double Excitation Contribution : 6.8848 % ||T1||/||T2|| : 3.6776 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 | | -0.541015 | | 2 3 | 2 1 | 97 | | 0.362345 | | 3 2 | 1 1 | 65 | | 0.541015 | | 3 2 | 2 1 | 66 | | -0.362345 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 14 1 1 3 | 154 63 | 12306 | -0.010571 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.010571 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010571 | | 3 1 1 2 | 1 46 3 1 | 63 170 | 33187 | -0.010571 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.013549 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014787 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.017710 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.034627 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.032216 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043455 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.039661 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.029062 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.026244 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.018501 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.013396 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012243 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.017710 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.032280 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.029275 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.038276 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.034233 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.024068 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.021261 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.015076 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.010648 | | 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.010740 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.022013 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.019736 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.028857 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.024476 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.020256 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.017042 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011933 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.036473 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.035944 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.021556 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.010651 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.016225 | | 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | -0.011812 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.017710 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.032280 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.029275 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.038276 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.034233 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.024068 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.021261 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.011188 | | 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | 0.011785 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.022181 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.021970 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.012193 | | 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | 0.010740 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.017042 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.011933 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.017450 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.012974 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.017982 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.036473 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.035944 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.021556 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.010651 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.012782 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.022013 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.018343 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026307 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.021092 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.017601 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.014041 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.013549 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.014787 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.015076 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.010648 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.017710 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.034627 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.032216 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.043455 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.039661 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.029062 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.026244 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.012782 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.022013 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.018343 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.026307 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.021092 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.017601 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.016225 | | 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | 0.011812 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | 0.011188 | | 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.011785 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.022181 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.021970 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.012193 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.017450 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.012974 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.017982 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.018501 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.013396 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012243 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.014041 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.022013 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.019736 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028857 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.024476 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.020256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.192992 Printed all double excitations greater than 0.010496 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2334 % Double Excitation Contribution : 7.7666 % ||T1||/||T2|| : 3.4461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.944762 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.072458 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.077641 | | 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | 0.069829 | | 4 1 1 1 | 4 56 1 2 | 4 112 | 52406 | -0.063719 | | 3 1 2 1 | 30 55 1 2 | 94 111 | 52370 | 0.057712 | | 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | 0.069829 | | 2 1 3 1 | 4 55 1 2 | 99 111 | 52375 | -0.063719 | | 2 1 3 1 | 30 55 1 2 | 125 111 | 52401 | 0.057712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.192076 Printed all double excitations greater than 0.055737 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= 0.414344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412830 11.233676 2 0.414330 11.274497 Converged root to diff. 0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.670589404880459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9933 % Double Excitation Contribution : 7.0067 % ||T1||/||T2|| : 3.6431 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 | | 0.537769 | | 2 3 | 2 1 | 97 | | -0.365107 | | 3 2 | 1 1 | 65 | | 0.537769 | | 3 2 | 2 1 | 66 | | -0.365107 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.013467 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014700 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.018534 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.035001 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.032223 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043392 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.039477 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.028982 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.026154 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.018448 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.013364 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012213 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.017563 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.031977 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.028981 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.037895 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.033902 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.023839 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.021087 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.014956 | | 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.010823 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.012972 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023852 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.020692 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.029758 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.025003 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.020667 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.017346 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012155 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.035953 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.035570 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.021378 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.016114 | | 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | 0.011759 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.017563 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.031977 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.028981 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037895 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.033902 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.023839 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021087 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | 0.011115 | | 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.011720 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.022209 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.022087 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.012289 | | 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.010823 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.017346 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012155 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.017118 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.012758 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.017657 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.035953 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.035570 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.021378 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.013019 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.022393 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.018528 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026596 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.021186 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.017681 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.014092 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.013467 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014700 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.014956 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.018534 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.035001 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.032223 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043392 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.039477 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.028982 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.026154 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.013019 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.022393 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.018528 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026596 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.021186 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.017681 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.016114 | | 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | 0.011759 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | 0.011115 | | 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.011720 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.022209 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.022087 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.012289 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.010944 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.017118 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.012758 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.017657 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.018448 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.013364 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012213 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014092 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012972 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023852 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.020692 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029758 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.025003 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.020667 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.010944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.192866 Printed all double excitations greater than 0.010588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1614 % Double Excitation Contribution : 6.8386 % ||T1||/||T2|| : 3.6909 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 | | -0.541190 | | 2 3 | 2 1 | 97 | | 0.362402 | | 3 2 | 1 1 | 65 | | 0.541190 | | 3 2 | 2 1 | 66 | | -0.362402 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 14 1 1 3 | 154 63 | 12306 | -0.010571 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.010571 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.010571 | | 3 1 1 2 | 1 46 3 1 | 63 170 | 33187 | -0.010571 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.013526 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014776 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.017583 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.034431 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.032060 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043286 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.039562 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.029003 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.026227 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.018498 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.013400 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012257 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.017583 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.032067 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.029102 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.038091 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.034124 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.024005 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.021243 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.015072 | | 4 1 1 1 | 4 36 4 3 | 52 148 | 56990 | 0.010652 | | 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.010727 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.021900 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.019649 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.028759 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.024420 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.020217 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.017030 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.011929 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.036192 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.035793 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | 0.021514 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.010630 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.016207 | | 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | -0.011825 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | 0.017583 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.032067 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.029102 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.038091 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.034124 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.024005 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.021243 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.011083 | | 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | 0.011685 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.022031 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.021886 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | -0.012170 | | 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | 0.010727 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.017030 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | -0.011929 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.017253 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.012843 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.017795 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.036192 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.035793 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.021514 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.010630 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.012720 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.021900 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.018250 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026203 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.021032 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.017559 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.014028 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.013526 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.014776 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | 0.015072 | | 3 1 2 1 | 3 50 1 4 | 67 218 | 65825 | -0.010652 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | 0.017583 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.034431 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.032060 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.043286 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.039562 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.029003 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.026227 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | -0.012720 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.021900 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.018250 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.026203 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.021032 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.017559 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.016207 | | 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | 0.011825 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | 0.011083 | | 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.011685 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.022031 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.021886 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.012170 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.017253 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.012843 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.017795 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | 0.018498 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.013400 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012257 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.014028 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.021900 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.019649 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.028759 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.024420 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.020217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.193040 Printed all double excitations greater than 0.010460 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.412830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412833 11.233753 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.672086701663972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9962 % Double Excitation Contribution : 7.0038 % ||T1||/||T2|| : 3.6439 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 | | 0.537784 | | 2 3 | 2 1 | 97 | | -0.365100 | | 3 2 | 1 1 | 65 | | 0.537784 | | 3 2 | 2 1 | 66 | | -0.365100 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.013466 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.014698 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.018526 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.034991 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.032216 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043383 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.039472 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.028978 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.026151 | | 4 1 1 1 | 3 36 2 3 | 19 148 | 56957 | -0.018447 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.013363 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012211 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.017559 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.031967 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.028975 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.037886 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.033897 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.023835 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.021083 | | 4 1 1 1 | 2 36 4 3 | 50 148 | 56988 | -0.014953 | | 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.010821 | | 4 1 1 1 | 9 38 3 3 | 41 150 | 57231 | 0.012966 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.023844 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.020688 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.029753 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.025001 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.020665 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.017345 | | 4 1 1 1 | 5 38 4 3 | 53 150 | 57243 | 0.012154 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.035934 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.035561 | | 4 1 1 1 | 12 50 1 4 | 12 218 | 65770 | -0.021375 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.016112 | | 4 1 1 1 | 9 50 2 4 | 25 218 | 65783 | 0.011757 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.017559 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.031967 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.028975 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.037886 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.033897 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.023835 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.021083 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | 0.011104 | | 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.011710 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.022196 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.022081 | | 4 1 1 1 | 14 52 3 4 | 46 220 | 66056 | 0.012287 | | 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.010821 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.017345 | | 4 1 1 1 | 4 53 1 4 | 4 221 | 66140 | 0.012154 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.017103 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.012748 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.017642 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.035934 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.035561 | | 3 1 2 1 | 28 35 1 3 | 92 147 | 56904 | -0.021375 | | 3 1 2 1 | 8 38 1 3 | 72 150 | 57262 | 0.013016 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.022386 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.018524 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.026590 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.021182 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.017679 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.014090 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.013466 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.014698 | | 3 1 2 1 | 1 50 1 4 | 65 218 | 65823 | -0.014953 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.018526 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.034991 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.032216 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.043383 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.039472 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.028978 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.026151 | | 3 1 2 1 | 23 52 1 4 | 87 220 | 66097 | 0.013016 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.022386 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | -0.018524 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.026590 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.021182 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.017679 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.016112 | | 2 1 3 1 | 10 35 1 3 | 105 147 | 56917 | 0.011757 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | 0.011104 | | 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.011710 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.022196 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.022081 | | 2 1 3 1 | 31 37 1 3 | 126 149 | 57190 | 0.012287 | | 2 1 3 1 | 17 42 1 3 | 112 154 | 57806 | -0.010942 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.017103 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.012748 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.017642 | | 2 1 3 1 | 1 50 1 4 | 96 218 | 65854 | -0.018447 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | 0.013363 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012211 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.014090 | | 2 1 3 1 | 23 52 1 4 | 118 220 | 66128 | 0.012966 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.023844 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | -0.020688 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.029753 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.025001 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.020665 | | 4 2 1 2 | 15 1 4 1 | 63 225 | 66703 | -0.010942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.192869 Printed all double excitations greater than 0.010586 ******************************************************************************* -------------------------- 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= 0.442244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4096742566 11.1478035980 2 0.4139809515 11.2649947274 3 0.4399710891 11.9722223467 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.675245289085879 @@ 4 2 -106.670938594195135 @@ 4 3 -106.644948456618138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6363 % Double Excitation Contribution (+/-): 0.6425 % / 1.7212 % ||T1||/||T2|| : 6.4270 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 | | 0.534104 | | 2 3 | 2 1 | 97 | | -0.384062 | | 3 2 | 1 1 | 65 | | 0.534104 | | 3 2 | 2 1 | 66 | | -0.384062 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.006680 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007294 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008686 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017009 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.015843 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021410 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.019565 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.014373 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.012985 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.009164 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006647 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.007687 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009204 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015137 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.011275 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.014062 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015156 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018519 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.014620 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.016723 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.009884 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.011756 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.008829 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.010429 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.006294 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.007403 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011493 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.010412 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015164 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013023 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010740 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009103 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.006407 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.016629 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.017964 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.015964 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.017710 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008998 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010612 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.007104 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.008011 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.007687 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015137 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.014062 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018519 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.016723 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.011756 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010429 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | 0.006232 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.010741 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.011719 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.010371 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.011630 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006472 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009103 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.006407 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008172 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.008616 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.006395 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.008351 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.008878 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.016629 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.017964 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.015964 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.017710 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008998 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010612 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009952 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.008884 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008784 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013181 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009188 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.010848 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007376 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.009046 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006204 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007309 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.006680 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007294 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.007403 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008686 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017009 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.015843 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.021410 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.019565 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.014373 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012985 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009204 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009952 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.008884 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013181 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.010848 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.009046 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.007104 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.008011 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | 0.006232 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.010741 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.011719 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.010371 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.011630 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006472 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.008172 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.008616 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.006395 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.008351 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.008878 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.009164 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.006647 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007309 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011493 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.010412 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.015164 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013023 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010740 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.011275 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.015156 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008784 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.014620 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.009188 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.009884 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007376 | | 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | 0.006294 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008829 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.197622 Printed all double excitations greater than 0.006150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5253 % Double Excitation Contribution (+/-): 0.6759 % / 1.7988 % ||T1||/||T2|| : 6.2776 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 | | -0.551974 | | 2 3 | 2 1 | 97 | | 0.372094 | | 3 2 | 1 1 | 65 | | 0.551974 | | 3 2 | 2 1 | 66 | | -0.372094 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.006925 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007547 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009544 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018038 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.016617 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.022366 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.020346 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.014935 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013466 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.009497 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006883 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008025 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009921 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015771 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.011996 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.014635 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.016072 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.019209 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015451 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.017325 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.010424 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.012132 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009296 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.010760 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.006640 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.007628 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006555 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012087 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.010566 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015156 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.012823 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010585 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008904 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.017244 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.018627 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.016538 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.018347 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009335 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010996 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.007345 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.008282 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.008025 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.015771 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.014635 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.019209 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017325 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.012132 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010760 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.010434 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.011397 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.010059 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.011294 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008904 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008479 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.008928 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.006636 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.008657 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.009196 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.017244 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.018627 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.016538 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.018347 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009335 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010996 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009857 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.008705 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008992 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.012947 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009298 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.010512 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007551 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.008790 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007048 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006925 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007547 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.007628 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.009544 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018038 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.016617 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.022366 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.020346 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.014935 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013466 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009921 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.009857 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.008705 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012947 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.010512 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.008790 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.007345 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.008282 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.010434 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.011397 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.010059 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.011294 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.008479 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.008928 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.006636 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | -0.008657 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.009196 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.009497 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.006883 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007048 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006555 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012087 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.010566 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015156 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.012823 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.010585 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.011996 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.016072 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008992 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.015451 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.009298 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.010424 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.007551 | | 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | -0.006640 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.197510 Printed all double excitations greater than 0.006292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9735 % Double Excitation Contribution (+/-): 0.9844 % / 2.0421 % ||T1||/||T2|| : 5.6605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.968896 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.037147 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.039761 | | 4 1 1 1 | 1 56 1 2 | 1 112 | (-) 52403 | -0.035905 | | 2 1 3 1 | 1 55 1 2 | 96 111 | (-) 52372 | -0.035905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196950 Printed all double excitations greater than 0.034794 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= 0.439971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409656 11.147306 2 0.413962 11.264489 3 0.439947 11.971558 Converged root to diff. 0.000024 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.644972889014397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6363 % Double Excitation Contribution (+/-): 0.6425 % / 1.7212 % ||T1||/||T2|| : 6.4270 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 | | 0.534104 | | 2 3 | 2 1 | 97 | | -0.384062 | | 3 2 | 1 1 | 65 | | 0.534104 | | 3 2 | 2 1 | 66 | | -0.384062 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.006680 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007294 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008686 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017009 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.015843 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021410 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.019565 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.014373 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.012985 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.009164 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006647 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.007687 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009204 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015137 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.011275 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.014062 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015156 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018519 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.014620 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.016723 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.009884 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.011756 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.008829 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.010429 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.006294 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.007403 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011493 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.010412 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015164 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.013023 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010740 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009103 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.006407 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.016629 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.017964 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.015964 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.017710 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008998 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010612 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.007104 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.008011 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.007687 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015137 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.014062 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018519 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.016723 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.011756 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010429 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | 0.006232 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.010741 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.011719 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.010371 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.011630 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006472 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009103 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.006407 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008172 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.008616 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.006395 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.008351 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.008878 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.016629 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.017964 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.015964 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.017710 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008998 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010612 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009952 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.008884 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008784 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013181 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009188 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.010848 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007376 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.009046 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006204 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007309 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.006680 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007294 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.007403 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008686 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.017009 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.015843 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.021410 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.019565 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.014373 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012985 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009204 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009952 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.008884 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013181 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.010848 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.009046 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.007104 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.008011 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | 0.006232 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.010741 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.011719 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.010371 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.011630 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006472 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.008172 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.008616 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.006395 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.008351 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.008878 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.009164 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.006647 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007309 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011493 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.010412 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.015164 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.013023 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010740 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.011275 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.015156 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008784 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.014620 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.009188 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.009884 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007376 | | 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | 0.006294 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008829 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.197622 Printed all double excitations greater than 0.006150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5253 % Double Excitation Contribution (+/-): 0.6759 % / 1.7988 % ||T1||/||T2|| : 6.2776 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 | | -0.551974 | | 2 3 | 2 1 | 97 | | 0.372094 | | 3 2 | 1 1 | 65 | | 0.551974 | | 3 2 | 2 1 | 66 | | -0.372094 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.006925 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007547 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009544 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.018038 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.016617 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.022366 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.020346 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.014935 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013466 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.009497 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006883 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.008025 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009921 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015771 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.011996 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.014635 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.016072 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.019209 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015451 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.017325 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.010424 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.012132 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009296 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.010760 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.006640 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.007628 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006555 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012087 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.010566 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015156 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.012823 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010585 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008904 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.017244 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.018627 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.016538 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.018347 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009335 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010996 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.007345 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.008282 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.008025 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.015771 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.014635 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.019209 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017325 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.012132 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010760 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.010434 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.011397 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.010059 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.011294 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008904 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008479 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.008928 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.006636 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.008657 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.009196 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.017244 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.018627 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.016538 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.018347 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009335 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010996 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009857 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.008705 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008992 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.012947 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009298 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.010512 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007551 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.008790 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007048 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006925 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007547 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.007628 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.009544 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.018038 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.016617 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.022366 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.020346 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.014935 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013466 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009921 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.009857 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.008705 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012947 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.010512 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.008790 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.007345 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.008282 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.010434 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.011397 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.010059 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.011294 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.008479 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.008928 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.006636 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | -0.008657 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.009196 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.009497 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.006883 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007048 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006555 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012087 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.010566 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015156 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.012823 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.010585 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.011996 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.016072 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008992 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.015451 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.009298 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.010424 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.007551 | | 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | -0.006640 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.197510 Printed all double excitations greater than 0.006292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9735 % Double Excitation Contribution (+/-): 0.9844 % / 2.0421 % ||T1||/||T2|| : 5.6605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.968896 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.037147 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.039761 | | 4 1 1 1 | 1 56 1 2 | 1 112 | (-) 52403 | -0.035905 | | 2 1 3 1 | 1 55 1 2 | 96 111 | (-) 52372 | -0.035905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196950 Printed all double excitations greater than 0.034794 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= 0.413962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409651 11.147172 2 0.413967 11.264607 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.670952830119049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6564 % Double Excitation Contribution (+/-): 0.6359 % / 1.7077 % ||T1||/||T2|| : 6.4551 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 | | 0.534199 | | 2 3 | 2 1 | 97 | | -0.384071 | | 3 2 | 1 1 | 65 | | 0.534199 | | 3 2 | 2 1 | 66 | | -0.384071 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.006665 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007286 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008614 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.016897 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.015753 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021314 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.019506 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.014339 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.012974 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.009161 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006648 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.007610 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009123 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015017 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.011187 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.013965 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015059 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018416 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.014556 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.016660 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.009849 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.011720 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.008818 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.010418 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.006291 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.007400 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011423 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.010358 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015103 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.012987 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010715 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009093 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.006403 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.016468 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.017807 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.015876 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.017623 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008975 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010588 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.007092 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.007999 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.007610 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015017 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.013965 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018416 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.016660 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.011720 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010418 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | 0.006173 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.010652 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.011631 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.010320 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.011579 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006458 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009093 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.006403 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008056 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.008506 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.006323 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.008243 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.008774 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.016468 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.017807 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.015876 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.017623 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008975 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010588 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009881 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.008830 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008734 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013119 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009151 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.010811 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007351 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.009020 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006194 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007300 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.006665 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007286 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.007400 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008614 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.016897 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.015753 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.021314 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.019506 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.014339 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012974 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009123 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009881 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.008830 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013119 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.010811 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.009020 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.007092 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.007999 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | 0.006173 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.010652 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.011631 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.010320 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.011579 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006458 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.008056 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.008506 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.006323 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.008243 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.008774 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.009161 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.006648 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007300 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011423 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.010358 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.015103 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.012987 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010715 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.011187 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.015059 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008734 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.014556 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.009151 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.009849 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007351 | | 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | 0.006291 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008818 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.197642 Printed all double excitations greater than 0.006124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5464 % Double Excitation Contribution (+/-): 0.6689 % / 1.7848 % ||T1||/||T2|| : 6.3052 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 | | -0.552082 | | 2 3 | 2 1 | 97 | | 0.372088 | | 3 2 | 1 1 | 65 | | 0.552082 | | 3 2 | 2 1 | 66 | | -0.372088 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.006910 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007539 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.009480 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017927 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.016525 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.022267 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.020285 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.014899 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013454 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.009494 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006884 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006287 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.007947 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009834 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015647 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.011902 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.014534 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015970 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.019101 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.015384 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.017260 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.010387 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.012095 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.009284 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.010748 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.006637 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.007625 | | 4 1 1 1 | 9 38 3 3 | 41 150 | (-) 57231 | -0.006525 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.012025 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.010514 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015096 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.012787 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010560 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008894 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.017076 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.018463 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.016446 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.018256 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | 0.009310 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | -0.010971 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.007333 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.008269 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | -0.007947 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.015647 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.014534 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.019101 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.017260 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.012095 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010748 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.010345 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.011308 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.010007 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.011243 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.008894 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008358 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.008813 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.006560 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.008544 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.009087 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.017076 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.018463 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.016446 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.018256 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.009310 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010971 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009789 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.008651 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008942 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.012886 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009260 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.010476 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007525 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.008764 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006273 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007039 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.006910 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.007539 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | -0.007625 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | -0.009480 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.017927 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.016525 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.022267 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.020285 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.014899 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013454 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009834 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | -0.009789 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | -0.008651 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.012886 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.010476 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.008764 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.007333 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.008269 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.010345 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.011308 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.010007 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.011243 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.008358 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.008813 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | 0.006560 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | -0.008544 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.009087 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | -0.009494 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | 0.006884 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006287 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.007039 | | 2 1 3 1 | 23 52 1 4 | 118 220 | (-) 66128 | 0.006525 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.012025 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.010514 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.015096 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.012787 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.010560 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | 0.011902 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015970 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.008942 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.015384 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.009260 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.010387 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.007525 | | 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | -0.006637 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.009284 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | -0.006273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.197531 Printed all double excitations greater than 0.006266 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.409651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409656 11.147308 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.675263484104519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6593 % Double Excitation Contribution (+/-): 0.6350 % / 1.7057 % ||T1||/||T2|| : 6.4593 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 | | 0.534218 | | 2 3 | 2 1 | 97 | | -0.384066 | | 3 2 | 1 1 | 65 | | 0.534218 | | 3 2 | 2 1 | 66 | | -0.384066 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.006663 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007283 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.008606 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.016880 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.015740 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021299 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.019497 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.014333 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.012970 | | 4 1 1 1 | 3 36 2 3 | 19 148 | (-) 56957 | 0.009159 | | 4 1 1 1 | 5 36 2 3 | 21 148 | (-) 56959 | -0.006647 | | 4 1 1 1 | 6 36 3 3 | 38 148 | (-) 56976 | 0.007601 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009113 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015001 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.011176 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.013953 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015046 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018401 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.014547 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.016651 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.009843 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.011714 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.008815 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.010415 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (+) 56988 | -0.006289 | | 4 1 1 1 | 2 36 4 3 | 50 148 | (-) 56988 | 0.007398 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.011415 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.010351 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.015094 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.012982 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010712 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.009092 | | 4 1 1 1 | 5 38 4 3 | 53 150 | (-) 57243 | -0.006402 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.016446 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.017786 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.015863 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.017611 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (+) 65770 | -0.008970 | | 4 1 1 1 | 12 50 1 4 | 12 218 | (-) 65770 | 0.010583 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.007089 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.007996 | | 4 1 1 1 | 5 50 4 4 | 53 218 | (-) 65811 | 0.007601 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.015001 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.013953 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.018401 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.016651 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.011714 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.010415 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | 0.006165 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.010639 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.011618 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.010313 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.011572 | | 4 1 1 1 | 14 52 3 4 | 46 220 | (-) 66056 | -0.006456 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.009092 | | 4 1 1 1 | 4 53 1 4 | 4 221 | (-) 66140 | -0.006402 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008039 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.008491 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.006313 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.008226 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.008759 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.016446 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.017786 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.015863 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.017611 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (+) 56904 | -0.008970 | | 3 1 2 1 | 28 35 1 3 | 92 147 | (-) 56904 | 0.010583 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.009871 | | 3 1 2 1 | 10 38 1 3 | 74 150 | (-) 57264 | 0.008823 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008728 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.013110 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.009146 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.010807 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007348 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.009017 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.006193 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.007298 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.006663 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007283 | | 3 1 2 1 | 1 50 1 4 | 65 218 | (-) 65823 | 0.007398 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008606 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.016880 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.015740 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.021299 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.019497 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.014333 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.012970 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | -0.009113 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.009871 | | 3 1 2 1 | 25 52 1 4 | 89 220 | (-) 66099 | 0.008823 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.013110 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.010807 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.009017 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.007089 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.007996 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | 0.006165 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.010639 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.011618 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.010313 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.011572 | | 2 1 3 1 | 31 37 1 3 | 126 149 | (-) 57190 | -0.006456 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.008039 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.008491 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.006313 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.008226 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.008759 | | 2 1 3 1 | 1 50 1 4 | 96 218 | (-) 65854 | 0.009159 | | 2 1 3 1 | 3 50 1 4 | 98 218 | (-) 65856 | -0.006647 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.007298 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.011415 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | 0.010351 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.015094 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.012982 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010712 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.011176 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.015046 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008728 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.014547 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | -0.009146 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.009843 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007348 | | 3 2 2 2 | 19 21 1 1 | 83 245 | (+) 69243 | 0.006289 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.008815 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.006193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.197645 Printed all double excitations greater than 0.006120 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.7011215957 Total MP2 energy: -107.0729366750 Total CC2 energy: -107.0762471230 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2265099 | 6.16365 | 49713.166 | 92.84 | | ^1A1 | 2 | 0.3059667 | 8.32578 | 67151.920 | 92.64 | | ^1A1 | 3 | 0.3346714 | 9.10687 | 73451.878 | 92.29 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2252098 | 6.12827 | 49427.833 | 97.39 | | ^3A1 | 2 | 0.3036663 | 8.26318 | 66647.039 | 97.21 | | ^3A1 | 3 | 0.3341250 | 9.09200 | 73331.951 | 96.86 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2993649 | 8.14613 | 65703.006 | 92.78 | | ^1B1 | 2 | 0.3146524 | 8.56213 | 69058.230 | 93.31 | | ^1B1 | 3 | 0.3669824 | 9.98610 | 80543.330 | 92.56 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2983241 | 8.11781 | 65474.576 | 97.23 | | ^3B1 | 2 | 0.3129213 | 8.51502 | 68678.285 | 97.71 | | ^3B1 | 3 | 0.3660777 | 9.96148 | 80344.763 | 97.08 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2993649 | 8.14613 | 65703.006 | 92.78 | | ^1B2 | 2 | 0.3146524 | 8.56213 | 69058.230 | 93.31 | | ^1B2 | 3 | 0.3669824 | 9.98610 | 80543.330 | 92.56 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2983241 | 8.11781 | 65474.576 | 97.23 | | ^3B2 | 2 | 0.3129213 | 8.51502 | 68678.285 | 97.71 | | ^3B2 | 3 | 0.3660777 | 9.96148 | 80344.763 | 97.08 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3854600 | 10.48890 | 84598.693 | 93.27 | | ^1A2 | 2 | 0.3867076 | 10.52285 | 84872.499 | 93.43 | | ^1A2 | 3 | 0.4027485 | 10.95934 | 88393.082 | 92.72 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3834708 | 10.43477 | 84162.114 | 97.61 | | ^3A2 | 2 | 0.3864564 | 10.51601 | 84817.377 | 97.50 | | ^3A2 | 3 | 0.4030415 | 10.96732 | 88457.376 | 97.10 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8497372693 2 ^1A1 -106.7702804589 3 ^1A1 -106.7415757376 1 ^3A1 -106.8510373444 2 ^3A1 -106.7725808688 3 ^3A1 -106.7421221684 1 ^1B1 -106.7768821975 2 ^1B1 -106.7615946738 3 ^1B1 -106.7092647050 1 ^3B1 -106.7779229997 2 ^3B1 -106.7633258300 3 ^3B1 -106.7101694442 1 ^1B2 -106.7768821975 2 ^1B2 -106.7615946738 3 ^1B2 -106.7092647050 1 ^3B2 -106.7779229997 2 ^3B2 -106.7633258300 3 ^3B2 -106.7101694442 1 ^1A2 -106.6907871130 2 ^1A2 -106.6895395585 3 ^1A2 -106.6734986051 1 ^3A2 -106.6927763123 2 ^3A2 -106.6897907165 3 ^3A2 -106.6732056580 Total SCF energy: -106.7011215957 Total RSTAR energy: -107.0762471230 Total CCSD energy: -107.0751441438 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2620911 | 7.13186 | 57522.343 | 95.57 | | ^1A1 | 2 | 0.3452801 | 9.39555 | 75780.215 | 95.62 | | ^1A1 | 3 | 0.3806191 | 10.35717 | 83536.234 | 95.70 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2573545 | 7.00297 | 56482.784 | 98.48 | | ^3A1 | 2 | 0.3402877 | 9.25970 | 74684.512 | 98.49 | | ^3A1 | 3 | 0.3796819 | 10.33167 | 83330.537 | 98.42 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3355236 | 9.13006 | 73638.927 | 95.70 | | ^1B1 | 2 | 0.3411504 | 9.28318 | 74873.862 | 95.55 | | ^1B1 | 3 | 0.4081285 | 11.10574 | 89573.845 | 95.69 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3334268 | 9.07300 | 73178.715 | 98.51 | | ^3B1 | 2 | 0.3365589 | 9.15823 | 73866.141 | 98.59 | | ^3B1 | 3 | 0.4068112 | 11.06989 | 89284.727 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3355236 | 9.13006 | 73638.927 | 95.70 | | ^1B2 | 2 | 0.3411504 | 9.28318 | 74873.862 | 95.55 | | ^1B2 | 3 | 0.4081285 | 11.10574 | 89573.845 | 95.69 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3334268 | 9.07300 | 73178.715 | 98.51 | | ^3B2 | 2 | 0.3365589 | 9.15823 | 73866.141 | 98.59 | | ^3B2 | 3 | 0.4068112 | 11.06989 | 89284.727 | 98.46 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4129302 | 11.23640 | 90627.705 | 95.68 | | ^1A2 | 2 | 0.4143838 | 11.27596 | 90946.737 | 95.86 | | ^1A2 | 3 | 0.4420828 | 12.02968 | 97025.957 | 95.65 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4091198 | 11.13272 | 89791.419 | 98.65 | | ^3A2 | 2 | 0.4138956 | 11.26267 | 90839.591 | 98.58 | | ^3A2 | 3 | 0.4422443 | 12.03408 | 97061.399 | 98.42 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8130530628 2 ^1A1 -106.7298640748 3 ^1A1 -106.6945250546 1 ^3A1 -106.8177896407 2 ^3A1 -106.7348564650 3 ^3A1 -106.6954622756 1 ^1B1 -106.7396205038 2 ^1B1 -106.7339937236 3 ^1B1 -106.6670156723 1 ^3B1 -106.7417173816 2 ^3B1 -106.7385852378 3 ^3B1 -106.6683329900 1 ^1B2 -106.7396205038 2 ^1B2 -106.7339937236 3 ^1B2 -106.6670156723 1 ^3B2 -106.7417173816 2 ^3B2 -106.7385852378 3 ^3B2 -106.6683329900 1 ^1A2 -106.6622139331 2 ^1A2 -106.6607603159 3 ^1A2 -106.6330613493 1 ^3A2 -106.6660243311 2 ^3A2 -106.6612485102 3 ^3A2 -106.6328998660 Total SCF energy: -106.7011215957 Total RSTAR energy: -107.0751441438 Total CC3 energy: -107.0849195457 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2592376 | 7.05421 | 56896.068 | 92.21 | | ^1A1 | 2 | 0.3429693 | 9.33267 | 75273.055 | 92.27 | | ^1A1 | 3 | 0.3782620 | 10.29303 | 83018.908 | 92.18 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2558797 | 6.96284 | 56159.098 | 97.23 | | ^3A1 | 2 | 0.3390307 | 9.22550 | 74408.643 | 97.19 | | ^3A1 | 3 | 0.3774753 | 10.27162 | 82846.245 | 96.91 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3339156 | 9.08631 | 73286.005 | 92.53 | | ^1B1 | 2 | 0.3402113 | 9.25762 | 74667.742 | 92.72 | | ^1B1 | 3 | 0.4059870 | 11.04747 | 89103.841 | 92.26 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3321531 | 9.03835 | 72899.179 | 97.28 | | ^3B1 | 2 | 0.3368495 | 9.16614 | 73929.920 | 97.58 | | ^3B1 | 3 | 0.4048229 | 11.01579 | 88848.351 | 97.04 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3339156 | 9.08631 | 73286.005 | 92.53 | | ^1B2 | 2 | 0.3402113 | 9.25762 | 74667.742 | 92.72 | | ^1B2 | 3 | 0.4059870 | 11.04747 | 89103.841 | 92.26 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3321531 | 9.03835 | 72899.179 | 97.28 | | ^3B2 | 2 | 0.3368495 | 9.16614 | 73929.920 | 97.58 | | ^3B2 | 3 | 0.4048229 | 11.01579 | 88848.351 | 97.04 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4128328 | 11.23375 | 90606.335 | 93.00 | | ^1A2 | 2 | 0.4143301 | 11.27450 | 90934.954 | 93.16 | | ^1A2 | 3 | 0.4397526 | 11.96628 | 96514.531 | 92.23 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4096561 | 11.14731 | 89909.112 | 97.66 | | ^3A2 | 2 | 0.4139667 | 11.26461 | 90855.191 | 97.55 | | ^3A2 | 3 | 0.4399467 | 11.97156 | 96557.129 | 96.97 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8256819846 2 ^1A1 -106.7419502695 3 ^1A1 -106.7066575638 1 ^3A1 -106.8290398636 2 ^3A1 -106.7458888186 3 ^3A1 -106.7074442754 1 ^1B1 -106.7510039333 2 ^1B1 -106.7447082778 3 ^1B1 -106.6789325693 1 ^3B1 -106.7527664431 2 ^3B1 -106.7480700430 3 ^3B1 -106.6800966676 1 ^1B2 -106.7510039333 2 ^1B2 -106.7447082778 3 ^1B2 -106.6789325693 1 ^3B2 -106.7527664431 2 ^3B2 -106.7480700430 3 ^3B2 -106.6800966676 1 ^1A2 -106.6720867017 2 ^1A2 -106.6705894049 3 ^1A2 -106.6451669824 1 ^3A2 -106.6752634841 2 ^3A2 -106.6709528301 3 ^3A2 -106.6449728890 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 89517.691 22542.508 Date and time (Linux) : Thu Jan 23 04:32:19 2020 Host name : cribbar001 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 24 hours 52 minutes 6 seconds Total wall time used in DALTON: 6 hours 15 minutes 45 seconds Date and time (Linux) : Thu Jan 23 04:32:19 2020 Host name : cribbar001